Daily Papers

Recent advances in molecular foundation models have shown impressive performance in molecular property prediction and de novo molecular design, with promising applications in areas such as drug discovery and reaction prediction. Nevertheless, most existing approaches rely exclusively on SMILES representations and overlook both experimental spectra and 3D structural information-two indispensable sources for capturing molecular behavior in real-world scenarios. This limitation reduces their effectiveness in tasks where stereochemistry, spatial conformation, and experimental validation are critical. To overcome these challenges, we propose MolSpectLLM, a molecular foundation model pretrained on Qwen2.5-7B that unifies experimental spectroscopy with molecular 3D structure. By explicitly modeling molecular spectra, MolSpectLLM achieves state-of-the-art performance on spectrum-related tasks, with an average accuracy of 0.53 across NMR, IR, and MS benchmarks. MolSpectLLM also shows strong performance on the spectra analysis task, obtaining 15.5% sequence accuracy and 41.7% token accuracy on Spectra-to-SMILES, substantially outperforming large general-purpose LLMs. More importantly, MolSpectLLM not only achieves strong performance on molecular elucidation tasks, but also generates accurate 3D molecular structures directly from SMILES or spectral inputs, bridging spectral analysis, molecular elucidation, and molecular design. Code are available at https://github.com/Eurekashen/MolSpectLLM{https://github.com/Eurekashen/MolSpectLLM}.

Developing therapeutics is a lengthy and expensive process that requires the satisfaction of many different criteria, and AI models capable of expediting the process would be invaluable. However, the majority of current AI approaches address only a narrowly defined set of tasks, often circumscribed within a particular domain. To bridge this gap, we introduce Tx-LLM, a generalist large language model (LLM) fine-tuned from PaLM-2 which encodes knowledge about diverse therapeutic modalities. Tx-LLM is trained using a collection of 709 datasets that target 66 tasks spanning various stages of the drug discovery pipeline. Using a single set of weights, Tx-LLM simultaneously processes a wide variety of chemical or biological entities(small molecules, proteins, nucleic acids, cell lines, diseases) interleaved with free-text, allowing it to predict a broad range of associated properties, achieving competitive with state-of-the-art (SOTA) performance on 43 out of 66 tasks and exceeding SOTA on 22. Among these, Tx-LLM is particularly powerful and exceeds best-in-class performance on average for tasks combining molecular SMILES representations with text such as cell line names or disease names, likely due to context learned during pretraining. We observe evidence of positive transfer between tasks with diverse drug types (e.g.,tasks involving small molecules and tasks involving proteins), and we study the impact of model size, domain finetuning, and prompting strategies on performance. We believe Tx-LLM represents an important step towards LLMs encoding biochemical knowledge and could have a future role as an end-to-end tool across the drug discovery development pipeline.

Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We present the ChemPile, an open dataset containing over 75 billion tokens of curated chemical data, specifically built for training and evaluating general-purpose models in the chemical sciences. The dataset mirrors the human learning journey through chemistry -- from educational foundations to specialized expertise -- spanning multiple modalities and content types including structured data in diverse chemical representations (SMILES, SELFIES, IUPAC names, InChI, molecular renderings), scientific and educational text, executable code, and chemical images. ChemPile integrates foundational knowledge (textbooks, lecture notes), specialized expertise (scientific articles and language-interfaced data), visual understanding (molecular structures, diagrams), and advanced reasoning (problem-solving traces and code) -- mirroring how human chemists develop expertise through diverse learning materials and experiences. Constructed through hundreds of hours of expert curation, the ChemPile captures both foundational concepts and domain-specific complexity. We provide standardized training, validation, and test splits, enabling robust benchmarking. ChemPile is openly released via HuggingFace with a consistent API, permissive license, and detailed documentation. We hope the ChemPile will serve as a catalyst for chemical AI, enabling the development of the next generation of chemical foundation models.

Smiles and laughs detection systems have attracted a lot of attention in the past decade contributing to the improvement of human-agent interaction systems. But very few considered these expressions as distinct, although no prior work clearly proves them to belong to the same category or not. In this work, we present a deep learning-based multimodal smile and laugh classification system, considering them as two different entities. We compare the use of audio and vision-based models as well as a fusion approach. We show that, as expected, the fusion leads to a better generalization on unseen data. We also present an in-depth analysis of the behavior of these models on the smiles and laughs intensity levels. The analyses on the intensity levels show that the relationship between smiles and laughs might not be as simple as a binary one or even grouping them in a single category, and so, a more complex approach should be taken when dealing with them. We also tackle the problem of limited resources by showing that transfer learning allows the models to improve the detection of confusing intensity levels.

Language models demonstrate fundamental abilities in syntax, semantics, and reasoning, though their performance often depends significantly on the inputs they process. This study introduces TSIS (Simplified TSID) and its variants:TSISD (TSIS with Depth-First Search), TSISO (TSIS in Order), and TSISR (TSIS in Random), as integral components of the t-SMILES framework. These additions complete the framework's design, providing diverse approaches to molecular representation. Through comprehensive analysis and experiments employing deep generative models, including GPT, diffusion models, and reinforcement learning, the findings reveal that the hierarchical structure of t-SMILES is more straightforward to parse than initially anticipated. Furthermore, t-SMILES consistently outperforms other linear representations such as SMILES, SELFIES, and SAFE, demonstrating superior convergence speed and enhanced generalization capabilities.

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated through rule-based algorithms that map molecules to a sparse discrete space. However, these algorithms perform poorly for shallow prediction models or small datasets. To address this issue, we present SMILES Transformer. Inspired by Transformer and pre-trained language models from natural language processing, SMILES Transformer learns molecular fingerprints through unsupervised pre-training of the sequence-to-sequence language model using a huge corpus of SMILES, a text representation system for molecules. We performed benchmarks on 10 datasets against existing fingerprints and graph-based methods and demonstrated the superiority of the proposed algorithms in small-data settings where pre-training facilitated good generalization. Moreover, we define a novel metric to concurrently measure model accuracy and data efficiency.

Masked video modeling, such as VideoMAE, is an effective paradigm for video self-supervised learning (SSL). However, they are primarily based on reconstructing pixel-level details on natural videos which have substantial temporal redundancy, limiting their capability for semantic representation and sufficient encoding of motion dynamics. To address these issues, this paper introduces a novel SSL approach for video representation learning, dubbed as SMILE, by infusing both spatial and motion semantics. In SMILE, we leverage image-language pretrained models, such as CLIP, to guide the learning process with their high-level spatial semantics. We enhance the representation of motion by introducing synthetic motion patterns in the training data, allowing the model to capture more complex and dynamic content. Furthermore, using SMILE, we establish a new self-supervised video learning paradigm capable of learning strong video representations without requiring any natural video data. We have carried out extensive experiments on 7 datasets with various downstream scenarios. SMILE surpasses current state-of-the-art SSL methods, showcasing its effectiveness in learning more discriminative and generalizable video representations. Code is available: https://github.com/fmthoker/SMILE

Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance, but the vast chemical space and the limited availability of property labels make supervised learning challenging. Recently, unsupervised transformer-based language models pretrained on a large unlabelled corpus have produced state-of-the-art results in many downstream natural language processing tasks. Inspired by this development, we present molecular embeddings obtained by training an efficient transformer encoder model, MoLFormer, which uses rotary positional embeddings. This model employs a linear attention mechanism, coupled with highly distributed training, on SMILES sequences of 1.1 billion unlabelled molecules from the PubChem and ZINC datasets. We show that the learned molecular representation outperforms existing baselines, including supervised and self-supervised graph neural networks and language models, on several downstream tasks from ten benchmark datasets. They perform competitively on two others. Further analyses, specifically through the lens of attention, demonstrate that MoLFormer trained on chemical SMILES indeed learns the spatial relationships between atoms within a molecule. These results provide encouraging evidence that large-scale molecular language models can capture sufficient chemical and structural information to predict various distinct molecular properties, including quantum-chemical properties.

The simplified molecular-input line-entry system (SMILES) is the most popular representation of chemical compounds. Therefore, many SMILES-based molecular property prediction models have been developed. In particular, transformer-based models show promising performance because the model utilizes a massive chemical dataset for self-supervised learning. However, there is no transformer-based model to overcome the inherent limitations of SMILES, which result from the generation process of SMILES. In this study, we grammatically parsed SMILES to obtain connectivity between substructures and their type, which is called the grammatical knowledge of SMILES. First, we pretrained the transformers with substructural tokens, which were parsed from SMILES. Then, we used the training strategy 'same compound model' to better understand SMILES grammar. In addition, we injected knowledge of connectivity and type into the transformer with knowledge adapters. As a result, our representation model outperformed previous compound representations for the prediction of molecular properties. Finally, we analyzed the attention of the transformer model and adapters, demonstrating that the proposed model understands the grammar of SMILES.

We introduce Functional Group-Aware Representations for Small Molecules (FARM), a novel foundation model designed to bridge the gap between SMILES, natural language, and molecular graphs. The key innovation of FARM lies in its functional group-aware tokenization, which incorporates functional group information directly into the representations. This strategic reduction in tokenization granularity in a way that is intentionally interfaced with key drivers of functional properties (i.e., functional groups) enhances the model's understanding of chemical language, expands the chemical lexicon, more effectively bridging SMILES and natural language, and ultimately advances the model's capacity to predict molecular properties. FARM also represents molecules from two perspectives: by using masked language modeling to capture atom-level features and by employing graph neural networks to encode the whole molecule topology. By leveraging contrastive learning, FARM aligns these two views of representations into a unified molecular embedding. We rigorously evaluate FARM on the MoleculeNet dataset, where it achieves state-of-the-art performance on 10 out of 12 tasks. These results highlight FARM's potential to improve molecular representation learning, with promising applications in drug discovery and pharmaceutical research.

There has been an increasing research interest in developing specialized dialogue systems that can offer mental health support. However, gathering large-scale and real-life multi-turn conversations for mental health support poses challenges due to the sensitivity of personal information, as well as the time and cost involved. To address these issues, we introduce the SMILE approach, an inclusive language expansion technique that employs ChatGPT to extend public single-turn dialogues into multi-turn ones. Our research first presents a preliminary exploratory study that validates the effectiveness of the SMILE approach. Furthermore, we conduct a comprehensive and systematic contrastive analysis of datasets generated with and without the SMILE approach, demonstrating that the SMILE method results in a large-scale, diverse, and close-to-real-life multi-turn mental health support conversation corpus, including dialog topics, lexical and semantic features. Finally, we use the collected corpus (SMILECHAT) to develop a more effective dialogue system that offers emotional support and constructive suggestions in multi-turn conversations for mental health support.

Image captioning aims to describe visual content in natural language. As 'a picture is worth a thousand words', there could be various correct descriptions for an image. However, with maximum likelihood estimation as the training objective, the captioning model is penalized whenever its prediction mismatches with the label. For instance, when the model predicts a word expressing richer semantics than the label, it will be penalized and optimized to prefer more concise expressions, referred to as conciseness optimization. In contrast, predictions that are more concise than labels lead to richness optimization. Such conflicting optimization directions could eventually result in the model generating general descriptions. In this work, we introduce Semipermeable MaxImum Likelihood Estimation (SMILE), which allows richness optimization while blocking conciseness optimization, thus encouraging the model to generate longer captions with more details. Extensive experiments on two mainstream image captioning datasets MSCOCO and Flickr30K demonstrate that SMILE significantly enhances the descriptiveness of generated captions. We further provide in-depth investigations to facilitate a better understanding of how SMILE works.

Despite the recent advances of the artificial intelligence, building social intelligence remains a challenge. Among social signals, laughter is one of the distinctive expressions that occurs during social interactions between humans. In this work, we tackle a new challenge for machines to understand the rationale behind laughter in video, Video Laugh Reasoning. We introduce this new task to explain why people laugh in a particular video and a dataset for this task. Our proposed dataset, SMILE, comprises video clips and language descriptions of why people laugh. We propose a baseline by leveraging the reasoning capacity of large language models (LLMs) with textual video representation. Experiments show that our baseline can generate plausible explanations for laughter. We further investigate the scalability of our baseline by probing other video understanding tasks and in-the-wild videos. We release our dataset, code, and model checkpoints on https://github.com/SMILE-data/SMILE.

Complex chemical structures, like drugs, are usually defined by SMILES strings as a sequence of molecules and bonds. These SMILES strings are used in different complex machine learning-based drug-related research and representation works. Escaping from complex representation, in this work, we pose a single question: What if we treat drug SMILES as conventional sentences and engage in text classification for drug classification? Our experiments affirm the possibility with very competitive scores. The study explores the notion of viewing each atom and bond as sentence components, employing basic NLP methods to categorize drug types, proving that complex problems can also be solved with simpler perspectives. The data and code are available here: https://github.com/azminewasi/Drug-Classification-NLP.

Recent research in representation learning utilizes large databases of proteins or molecules to acquire knowledge of drug and protein structures through unsupervised learning techniques. These pre-trained representations have proven to significantly enhance the accuracy of subsequent tasks, such as predicting the affinity between drugs and target proteins. In this study, we demonstrate that by incorporating knowledge graphs from diverse sources and modalities into the sequences or SMILES representation, we can further enrich the representation and achieve state-of-the-art results on established benchmark datasets. We provide preprocessed and integrated data obtained from 7 public sources, which encompass over 30M triples. Additionally, we make available the pre-trained models based on this data, along with the reported outcomes of their performance on three widely-used benchmark datasets for drug-target binding affinity prediction found in the Therapeutic Data Commons (TDC) benchmarks. Additionally, we make the source code for training models on benchmark datasets publicly available. Our objective in releasing these pre-trained models, accompanied by clean data for model pretraining and benchmark results, is to encourage research in knowledge-enhanced representation learning.

Aligning molecular sequence representations (e.g., SMILES notations) with textual descriptions is critical for applications spanning drug discovery, materials design, and automated chemical literature analysis. Existing methodologies typically treat molecular captioning (molecule-to-text) and text-based molecular design (text-to-molecule) as separate tasks, relying on supervised fine-tuning or contrastive learning pipelines. These approaches face three key limitations: (i) conventional metrics like BLEU prioritize linguistic fluency over chemical accuracy, (ii) training datasets frequently contain chemically ambiguous narratives with incomplete specifications, and (iii) independent optimization of generation directions leads to bidirectional inconsistency. To address these issues, we propose RTMol, a bidirectional alignment framework that unifies molecular captioning and text-to-SMILES generation through self-supervised round-trip learning. The framework introduces novel round-trip evaluation metrics and enables unsupervised training for molecular captioning without requiring paired molecule-text corpora. Experiments demonstrate that RTMol enhances bidirectional alignment performance by up to 47% across various LLMs, establishing an effective paradigm for joint molecule-text understanding and generation.

Traditional molecular string representations, such as SMILES, often pose challenges for AI-driven molecular design due to their non-sequential depiction of molecular substructures. To address this issue, we introduce Sequential Attachment-based Fragment Embedding (SAFE), a novel line notation for chemical structures. SAFE reimagines SMILES strings as an unordered sequence of interconnected fragment blocks while maintaining full compatibility with existing SMILES parsers. It streamlines complex generative tasks, including scaffold decoration, fragment linking, polymer generation, and scaffold hopping, while facilitating autoregressive generation for fragment-constrained design, thereby eliminating the need for intricate decoding or graph-based models. We demonstrate the effectiveness of SAFE by training an 87-million-parameter GPT2-like model on a dataset containing 1.1 billion SAFE representations. Through extensive experimentation, we show that our SAFE-GPT model exhibits versatile and robust optimization performance. SAFE opens up new avenues for the rapid exploration of chemical space under various constraints, promising breakthroughs in AI-driven molecular design.

We present a novel approach for the prediction of anticancer compound sensitivity by means of multi-modal attention-based neural networks (PaccMann). In our approach, we integrate three key pillars of drug sensitivity, namely, the molecular structure of compounds, transcriptomic profiles of cancer cells as well as prior knowledge about interactions among proteins within cells. Our models ingest a drug-cell pair consisting of SMILES encoding of a compound and the gene expression profile of a cancer cell and predicts an IC50 sensitivity value. Gene expression profiles are encoded using an attention-based encoding mechanism that assigns high weights to the most informative genes. We present and study three encoders for SMILES string of compounds: 1) bidirectional recurrent 2) convolutional 3) attention-based encoders. We compare our devised models against a baseline model that ingests engineered fingerprints to represent the molecular structure. We demonstrate that using our attention-based encoders, we can surpass the baseline model. The use of attention-based encoders enhance interpretability and enable us to identify genes, bonds and atoms that were used by the network to make a prediction.

Therapeutic peptides have emerged as a pivotal modality in modern drug discovery, occupying a chemically and topologically rich space. While accurate prediction of their physicochemical properties is essential for accelerating peptide development, existing molecular language models rely on representations that fail to capture this complexity. Atom-level SMILES notation generates long token sequences and obscures cyclic topology, whereas amino-acid-level representations cannot encode the diverse chemical modifications central to modern peptide design. To bridge this representational gap, the Hierarchical Editing Language for Macromolecules (HELM) offers a unified framework enabling precise description of both monomer composition and connectivity, making it a promising foundation for peptide language modeling. Here, we propose HELM-BERT, the first encoder-based peptide language model trained on HELM notation. Based on DeBERTa, HELM-BERT is specifically designed to capture hierarchical dependencies within HELM sequences. The model is pre-trained on a curated corpus of 39,079 chemically diverse peptides spanning linear and cyclic structures. HELM-BERT significantly outperforms state-of-the-art SMILES-based language models in downstream tasks, including cyclic peptide membrane permeability prediction and peptide-protein interaction prediction. These results demonstrate that HELM's explicit monomer- and topology-aware representations offer substantial data-efficiency advantages for modeling therapeutic peptides, bridging a long-standing gap between small-molecule and protein language models.

Existing visual parsers for molecule diagrams translate pixel-based raster images such as PNGs to chemical structure representations (e.g., SMILES). However, PDFs created by word processors including LaTeX and Word provide explicit locations and shapes for characters, lines, and polygons. We extract symbols from born-digital PDF molecule images and then apply simple graph transformations to capture both visual and chemical structure in editable ChemDraw files (CDXML). Our fast ( PDF rightarrow visual graph rightarrow chemical graph ) pipeline does not require GPUs, Optical Character Recognition (OCR) or vectorization. We evaluate on standard benchmarks using SMILES strings, along with a novel evaluation that provides graph-based metrics and error compilation using LgEval. The geometric information in born-digital PDFs produces a highly accurate parser, motivating generating training data for visual parsers that recognize from raster images, with extracted graphics, visual structure, and chemical structure as annotations. To do this we render SMILES strings in Indigo, parse molecule structure, and then validate recognized structure to select correct files.

Automated computational analysis of the vast chemical space is critical for numerous fields of research such as drug discovery and material science. Representation learning techniques have recently been employed with the primary objective of generating compact and informative numerical expressions of complex data. One approach to efficiently learn molecular representations is processing string-based notations of chemicals via natural language processing (NLP) algorithms. Majority of the methods proposed so far utilize SMILES notations for this purpose; however, SMILES is associated with numerous problems related to validity and robustness, which may prevent the model from effectively uncovering the knowledge hidden in the data. In this study, we propose SELFormer, a transformer architecture-based chemical language model that utilizes a 100% valid, compact and expressive notation, SELFIES, as input, in order to learn flexible and high-quality molecular representations. SELFormer is pre-trained on two million drug-like compounds and fine-tuned for diverse molecular property prediction tasks. Our performance evaluation has revealed that, SELFormer outperforms all competing methods, including graph learning-based approaches and SMILES-based chemical language models, on predicting aqueous solubility of molecules and adverse drug reactions. We also visualized molecular representations learned by SELFormer via dimensionality reduction, which indicated that even the pre-trained model can discriminate molecules with differing structural properties. We shared SELFormer as a programmatic tool, together with its datasets and pre-trained models. Overall, our research demonstrates the benefit of using the SELFIES notations in the context of chemical language modeling and opens up new possibilities for the design and discovery of novel drug candidates with desired features.

Image enhancement improves visual quality and helps reveal details that are hard to see in the original image. In medical imaging, it can support clinical decision-making, but current models often over-edit. This can distort organs, create false findings, and miss small tumors because these models do not understand anatomy or contrast dynamics. We propose SMILE, an anatomy-aware diffusion model that learns how organs are shaped and how they take up contrast. It enhances only clinically relevant regions while leaving all other areas unchanged. SMILE introduces three key ideas: (1) structure-aware supervision that follows true organ boundaries and contrast patterns; (2) registration-free learning that works directly with unaligned multi-phase CT scans; (3) unified inference that provides fast and consistent enhancement across all contrast phases. Across six external datasets, SMILE outperforms existing methods in image quality (14.2% higher SSIM, 20.6% higher PSNR, 50% better FID) and in clinical usefulness by producing anatomically accurate and diagnostically meaningful images. SMILE also improves cancer detection from non-contrast CT, raising the F1 score by up to 10 percent.

Large language models (LLMs) are increasingly recognized as powerful tools for scientific discovery, particularly in molecular science. A fundamental requirement for these models is the ability to accurately understand molecular structures, commonly encoded in the SMILES representation. However, current LLMs struggle to interpret SMILES, even failing to carry out basic tasks such as counting molecular rings. To address this limitation, we introduce CLEANMOL, a novel framework that formulates SMILES parsing into a suite of clean and deterministic tasks explicitly designed to promote graph-level molecular comprehension. These tasks span from subgraph matching to global graph matching, providing structured supervision aligned with molecular structural properties. We construct a molecular pretraining dataset with adaptive difficulty scoring and pre-train open-source LLMs on these tasks. Our results show that CLEANMOL not only enhances structural comprehension but also achieves the best or competes with the baseline on the Mol-Instructions benchmark.

Contrastive learning has shown promising potential for learning robust representations by utilizing unlabeled data. However, constructing effective positive-negative pairs for contrastive learning on facial behavior datasets remains challenging. This is because such pairs inevitably encode the subject-ID information, and the randomly constructed pairs may push similar facial images away due to the limited number of subjects in facial behavior datasets. To address this issue, we propose to utilize activity descriptions, coarse-grained information provided in some datasets, which can provide high-level semantic information about the image sequences but is often neglected in previous studies. More specifically, we introduce a two-stage Contrastive Learning with Text-Embeded framework for Facial behavior understanding (CLEF). The first stage is a weakly-supervised contrastive learning method that learns representations from positive-negative pairs constructed using coarse-grained activity information. The second stage aims to train the recognition of facial expressions or facial action units by maximizing the similarity between image and the corresponding text label names. The proposed CLEF achieves state-of-the-art performance on three in-the-lab datasets for AU recognition and three in-the-wild datasets for facial expression recognition.

Text-to-image diffusion models have demonstrated an unparalleled ability to generate high-quality, diverse images from a textual concept (e.g., "a doctor", "love"). However, the internal process of mapping text to a rich visual representation remains an enigma. In this work, we tackle the challenge of understanding concept representations in text-to-image models by decomposing an input text prompt into a small set of interpretable elements. This is achieved by learning a pseudo-token that is a sparse weighted combination of tokens from the model's vocabulary, with the objective of reconstructing the images generated for the given concept. Applied over the state-of-the-art Stable Diffusion model, this decomposition reveals non-trivial and surprising structures in the representations of concepts. For example, we find that some concepts such as "a president" or "a composer" are dominated by specific instances (e.g., "Obama", "Biden") and their interpolations. Other concepts, such as "happiness" combine associated terms that can be concrete ("family", "laughter") or abstract ("friendship", "emotion"). In addition to peering into the inner workings of Stable Diffusion, our method also enables applications such as single-image decomposition to tokens, bias detection and mitigation, and semantic image manipulation. Our code will be available at: https://hila-chefer.github.io/Conceptor/

Tooth arrangement is a crucial step in orthodontics treatment, in which aligning teeth could improve overall well-being, enhance facial aesthetics, and boost self-confidence. To improve the efficiency of tooth arrangement and minimize errors associated with unreasonable designs by inexperienced practitioners, some deep learning-based tooth arrangement methods have been proposed. Currently, most existing approaches employ MLPs to model the nonlinear relationship between tooth features and transformation matrices to achieve tooth arrangement automatically. However, the limited datasets (which to our knowledge, have not been made public) collected from clinical practice constrain the applicability of existing methods, making them inadequate for addressing diverse malocclusion issues. To address this challenge, we propose a general tooth arrangement neural network based on the diffusion probabilistic model. Conditioned on the features extracted from the dental model, the diffusion probabilistic model can learn the distribution of teeth transformation matrices from malocclusion to normal occlusion by gradually denoising from a random variable, thus more adeptly managing real orthodontic data. To take full advantage of effective features, we exploit both mesh and point cloud representations by designing different encoding networks to extract the tooth (local) and jaw (global) features, respectively. In addition to traditional metrics ADD, PA-ADD, CSA, and ME_{rot}, we propose a new evaluation metric based on dental arch curves to judge whether the generated teeth meet the individual normal occlusion. Experimental results demonstrate that our proposed method achieves state-of-the-art tooth alignment results and satisfactory occlusal relationships between dental arches. We will publish the code and dataset.

Facial expressions are a form of non-verbal communication that humans perform seamlessly for meaningful transfer of information. Most of the literature addresses the facial expression recognition aspect however, with the advent of Generative Models, it has become possible to explore the affect space in addition to mere classification of a set of expressions. In this article, we propose a generative model architecture which robustly generates a set of facial expressions for multiple character identities and explores the possibilities of generating complex expressions by combining the simple ones.

Reliable interpretation of multimodal data in dentistry is essential for automated oral healthcare, yet current multimodal large language models (MLLMs) struggle to capture fine-grained dental visual details and lack sufficient reasoning ability for precise diagnosis. To address these limitations, we present DentalGPT, a specialized dental MLLM developed through high-quality domain knowledge injection and reinforcement learning. Specifically, the largest annotated multimodal dataset for dentistry to date was constructed by aggregating over 120k dental images paired with detailed descriptions that highlight diagnostically relevant visual features, making it the multimodal dataset with the most extensive collection of dental images to date. Training on this dataset significantly enhances the MLLM's visual understanding of dental conditions, while the subsequent reinforcement learning stage further strengthens its capability for multimodal complex reasoning. Comprehensive evaluations on intraoral and panoramic benchmarks, along with dental subsets of medical VQA benchmarks, show that DentalGPT achieves superior performance in disease classification and dental VQA tasks, outperforming many state-of-the-art MLLMs despite having only 7B parameters. These results demonstrate that high-quality dental data combined with staged adaptation provides an effective pathway for building capable and domain-specialized dental MLLMs.

The advancement of artificial intelligence in oral healthcare relies on the availability of large-scale multimodal datasets that capture the complexity of clinical practice. In this paper, we present a comprehensive multimodal dataset, comprising 8775 dental checkups from 4800 patients collected over eight years (2018-2025), with patients ranging from 10 to 90 years of age. The dataset includes 50000 intraoral images, 8056 radiographs, and detailed textual records, including diagnoses, treatment plans, and follow-up notes. The data were collected under standard ethical guidelines and annotated for benchmarking. To demonstrate its utility, we fine-tuned state-of-the-art large vision-language models, Qwen-VL 3B and 7B, and evaluated them on two tasks: classification of six oro-dental anomalies and generation of complete diagnostic reports from multimodal inputs. We compared the fine-tuned models with their base counterparts and GPT-4o. The fine-tuned models achieved substantial gains over these baselines, validating the dataset and underscoring its effectiveness in advancing AI-driven oro-dental healthcare solutions. The dataset is publicly available, providing an essential resource for future research in AI dentistry.

Generative pre-trained Transformer (GPT) has demonstrates its great success in natural language processing and related techniques have been adapted into molecular modeling. Considering that text is the most important record for scientific discovery, in this paper, we propose MolXPT, a unified language model of text and molecules pre-trained on SMILES (a sequence representation of molecules) wrapped by text. Briefly, we detect the molecule names in each sequence and replace them to the corresponding SMILES. In this way, the SMILES could leverage the information from surrounding text, and vice versa. The above wrapped sequences, text sequences from PubMed and SMILES sequences from PubChem are all fed into a language model for pre-training. Experimental results demonstrate that MolXPT outperforms strong baselines of molecular property prediction on MoleculeNet, performs comparably to the best model in text-molecule translation while using less than half of its parameters, and enables zero-shot molecular generation without finetuning.

Recent advances in large vision-language models (LVLMs) have demonstrated strong performance on general-purpose medical tasks. However, their effectiveness in specialized domains such as dentistry remains underexplored. In particular, panoramic X-rays, a widely used imaging modality in oral radiology, pose interpretative challenges due to dense anatomical structures and subtle pathological cues, which are not captured by existing medical benchmarks or instruction datasets. To this end, we introduce MMOral, the first large-scale multimodal instruction dataset and benchmark tailored for panoramic X-ray interpretation. MMOral consists of 20,563 annotated images paired with 1.3 million instruction-following instances across diverse task types, including attribute extraction, report generation, visual question answering, and image-grounded dialogue. In addition, we present MMOral-Bench, a comprehensive evaluation suite covering five key diagnostic dimensions in dentistry. We evaluate 64 LVLMs on MMOral-Bench and find that even the best-performing model, i.e., GPT-4o, only achieves 41.45% accuracy, revealing significant limitations of current models in this domain. To promote the progress of this specific domain, we also propose OralGPT, which conducts supervised fine-tuning (SFT) upon Qwen2.5-VL-7B with our meticulously curated MMOral instruction dataset. Remarkably, a single epoch of SFT yields substantial performance enhancements for LVLMs, e.g., OralGPT demonstrates a 24.73% improvement. Both MMOral and OralGPT hold significant potential as a critical foundation for intelligent dentistry and enable more clinically impactful multimodal AI systems in the dental field. The dataset, model, benchmark, and evaluation suite are available at https://github.com/isbrycee/OralGPT.

Laughter is a unique expression, essential to affirmative social interactions of humans. Although current 3D talking head generation methods produce convincing verbal articulations, they often fail to capture the vitality and subtleties of laughter and smiles despite their importance in social context. In this paper, we introduce a novel task to generate 3D talking heads capable of both articulate speech and authentic laughter. Our newly curated dataset comprises 2D laughing videos paired with pseudo-annotated and human-validated 3D FLAME parameters and vertices. Given our proposed dataset, we present a strong baseline with a two-stage training scheme: the model first learns to talk and then acquires the ability to express laughter. Extensive experiments demonstrate that our method performs favorably compared to existing approaches in both talking head generation and expressing laughter signals. We further explore potential applications on top of our proposed method for rigging realistic avatars.

Masked Language Models (MLMs) have achieved remarkable success in many self-supervised representation learning tasks. MLMs are trained by randomly masking portions of the input sequences with [MASK] tokens and learning to reconstruct the original content based on the remaining context. This paper explores the impact of [MASK] tokens on MLMs. Analytical studies show that masking tokens can introduce the corrupted semantics problem, wherein the corrupted context may convey multiple, ambiguous meanings. This problem is also a key factor affecting the performance of MLMs on downstream tasks. Based on these findings, we propose a novel enhanced-context MLM, ExLM. Our approach expands [MASK] tokens in the input context and models the dependencies between these expanded states. This enhancement increases context capacity and enables the model to capture richer semantic information, effectively mitigating the corrupted semantics problem during pre-training. Experimental results demonstrate that ExLM achieves significant performance improvements in both text modeling and SMILES modeling tasks. Further analysis confirms that ExLM enriches semantic representations through context enhancement, and effectively reduces the semantic multimodality commonly observed in MLMs.

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text. Recently, the rapid development of Large Language Models (LLMs) has revolutionized the field of NLP. Although it is natural to utilize LLMs to assist in understanding molecules represented by SMILES, the exploration of how LLMs will impact molecular property prediction is still in its early stage. In this work, we advance towards this objective through two perspectives: zero/few-shot molecular classification, and using the new explanations generated by LLMs as representations of molecules. To be specific, we first prompt LLMs to do in-context molecular classification and evaluate their performance. After that, we employ LLMs to generate semantically enriched explanations for the original SMILES and then leverage that to fine-tune a small-scale LM model for multiple downstream tasks. The experimental results highlight the superiority of text explanations as molecular representations across multiple benchmark datasets, and confirm the immense potential of LLMs in molecular property prediction tasks. Codes are available at https://github.com/ChnQ/LLM4Mol.

Multimodal Large Language Models (MLLMs) have exhibited immense potential across numerous medical specialties; yet, dentistry remains underexplored, in part due to limited domain-specific data, scarce dental expert annotations, insufficient modality-specific modeling, and challenges in reliability. In this paper, we present OralGPT-Omni, the first dental-specialized MLLM designed for comprehensive and trustworthy analysis across diverse dental imaging modalities and clinical tasks. To explicitly capture dentists' diagnostic reasoning, we construct TRACE-CoT, a clinically grounded chain-of-thought dataset that mirrors dental radiologists' decision-making processes. This reasoning supervision, combined with our proposed four-stage training paradigm, substantially strengthens the model's capacity for dental image understanding and analysis. In parallel, we introduce MMOral-Uni, the first unified multimodal benchmark for dental image analysis. It comprises 2,809 open-ended question-answer pairs spanning five modalities and five tasks, offering a comprehensive evaluation suite to date for MLLMs in digital dentistry. OralGPT-Omni achieves an overall score of 51.84 on the MMOral-Uni benchmark and 45.31 on the MMOral-OPG benchmark, dramatically outperforming the scores of GPT-5. Our work promotes intelligent dentistry and paves the way for future advances in dental image analysis. All code, benchmark, and models will be made publicly available.

We study the ability of transformer-based language models (LMs) to understand social media language. Social media (SM) language is distinct from standard written language, yet existing benchmarks fall short of capturing LM performance in this socially, economically, and politically important domain. We quantify the degree to which social media language differs from conventional language and conclude that the difference is significant both in terms of token distribution and rate of linguistic shift. Next, we introduce a new benchmark for Social MedIa Language Evaluation (SMILE) that covers four SM platforms and eleven tasks. Finally, we show that learning a tokenizer and pretraining on a mix of social media and conventional language yields an LM that outperforms the best similar-sized alternative by 4.2 points on the overall SMILE score.

Speech-driven animation has gained significant traction in recent years, with current methods achieving near-photorealistic results. However, the field remains underexplored regarding non-verbal communication despite evidence demonstrating its importance in human interaction. In particular, generating laughter sequences presents a unique challenge due to the intricacy and nuances of this behaviour. This paper aims to bridge this gap by proposing a novel model capable of generating realistic laughter sequences, given a still portrait and an audio clip containing laughter. We highlight the failure cases of traditional facial animation methods and leverage recent advances in diffusion models to produce convincing laughter videos. We train our model on a diverse set of laughter datasets and introduce an evaluation metric specifically designed for laughter. When compared with previous speech-driven approaches, our model achieves state-of-the-art performance across all metrics, even when these are re-trained for laughter generation.

Generative models have surged in popularity recently due to their ability to produce high-quality images and video. However, steering these models to produce images with specific attributes and precise control remains challenging. Humans, particularly their faces, are central to content generation due to their ability to convey rich expressions and intent. Current generative models mostly generate flat neutral expressions and characterless smiles without authenticity. Other basic expressions like anger are possible, but are limited to the stereotypical expression, while other unconventional facial expressions like doubtful are difficult to reliably generate. In this work, we propose the use of AUs (action units) for facial expression control in face generation. AUs describe individual facial muscle movements based on facial anatomy, allowing precise and localized control over the intensity of facial movements. By combining different action units, we unlock the ability to create unconventional facial expressions that go beyond typical emotional models, enabling nuanced and authentic reactions reflective of real-world expressions. The proposed method can be seamlessly integrated with both text and image prompts using adapters, offering precise and intuitive control of the generated results. Code and dataset are available in {https://github.com/tvaranka/fineface}.

Over the past few years, deep learning methods have shown remarkable results in many face-related tasks including automatic facial expression recognition (FER) in-the-wild. Meanwhile, numerous models describing the human emotional states have been proposed by the psychology community. However, we have no clear evidence as to which representation is more appropriate and the majority of FER systems use either the categorical or the dimensional model of affect. Inspired by recent work in multi-label classification, this paper proposes a novel multi-task learning (MTL) framework that exploits the dependencies between these two models using a Graph Convolutional Network (GCN) to recognize facial expressions in-the-wild. Specifically, a shared feature representation is learned for both discrete and continuous recognition in a MTL setting. Moreover, the facial expression classifiers and the valence-arousal regressors are learned through a GCN that explicitly captures the dependencies between them. To evaluate the performance of our method under real-world conditions we perform extensive experiments on the AffectNet and Aff-Wild2 datasets. The results of our experiments show that our method is capable of improving the performance across different datasets and backbone architectures. Finally, we also surpass the previous state-of-the-art methods on the categorical model of AffectNet.

Detecting dental diseases through panoramic X-rays images is a standard procedure for dentists. Normally, a dentist need to identify diseases and find the infected teeth. While numerous machine learning models adopting this two-step procedure have been developed, there has not been an end-to-end model that can identify teeth and their associated diseases at the same time. To fill the gap, we develop YOLOrtho, a unified framework for teeth enumeration and dental disease detection. We develop our model on Dentex Challenge 2023 data, which consists of three distinct types of annotated data. The first part is labeled with quadrant, and the second part is labeled with quadrant and enumeration and the third part is labeled with quadrant, enumeration and disease. To further improve detection, we make use of Tufts Dental public dataset. To fully utilize the data and learn both teeth detection and disease identification simultaneously, we formulate diseases as attributes attached to their corresponding teeth. Due to the nature of position relation in teeth enumeration, We replace convolution layer with CoordConv in our model to provide more position information for the model. We also adjust the model architecture and insert one more upsampling layer in FPN in favor of large object detection. Finally, we propose a post-process strategy for teeth layout that corrects teeth enumeration based on linear sum assignment. Results from experiments show that our model exceeds large Diffusion-based model.

Concerns about hallucinations in Large Language Models (LLMs) have been raised by researchers, yet their potential in areas where creativity is vital, such as drug discovery, merits exploration. In this paper, we come up with the hypothesis that hallucinations can improve LLMs in drug discovery. To verify this hypothesis, we use LLMs to describe the SMILES string of molecules in natural language and then incorporate these descriptions as part of the prompt to address specific tasks in drug discovery. Evaluated on seven LLMs and five classification tasks, our findings confirm the hypothesis: LLMs can achieve better performance with text containing hallucinations. Notably, Llama-3.1-8B achieves an 18.35% gain in ROC-AUC compared to the baseline without hallucination. Furthermore, hallucinations generated by GPT-4o provide the most consistent improvements across models. Additionally, we conduct empirical analyses and a case study to investigate key factors affecting performance and the underlying reasons. Our research sheds light on the potential use of hallucinations for LLMs and offers new perspectives for future research leveraging LLMs in drug discovery.

The discovery of novel materials and functional molecules can help to solve some of society's most urgent challenges, ranging from efficient energy harvesting and storage to uncovering novel pharmaceutical drug candidates. Traditionally matter engineering -- generally denoted as inverse design -- was based massively on human intuition and high-throughput virtual screening. The last few years have seen the emergence of significant interest in computer-inspired designs based on evolutionary or deep learning methods. The major challenge here is that the standard strings molecular representation SMILES shows substantial weaknesses in that task because large fractions of strings do not correspond to valid molecules. Here, we solve this problem at a fundamental level and introduce SELFIES (SELF-referencIng Embedded Strings), a string-based representation of molecules which is 100\% robust. Every SELFIES string corresponds to a valid molecule, and SELFIES can represent every molecule. SELFIES can be directly applied in arbitrary machine learning models without the adaptation of the models; each of the generated molecule candidates is valid. In our experiments, the model's internal memory stores two orders of magnitude more diverse molecules than a similar test with SMILES. Furthermore, as all molecules are valid, it allows for explanation and interpretation of the internal working of the generative models.

Sentiment is a pervasive feature in natural language text, yet it is an open question how sentiment is represented within Large Language Models (LLMs). In this study, we reveal that across a range of models, sentiment is represented linearly: a single direction in activation space mostly captures the feature across a range of tasks with one extreme for positive and the other for negative. Through causal interventions, we isolate this direction and show it is causally relevant in both toy tasks and real world datasets such as Stanford Sentiment Treebank. Through this case study we model a thorough investigation of what a single direction means on a broad data distribution. We further uncover the mechanisms that involve this direction, highlighting the roles of a small subset of attention heads and neurons. Finally, we discover a phenomenon which we term the summarization motif: sentiment is not solely represented on emotionally charged words, but is additionally summarized at intermediate positions without inherent sentiment, such as punctuation and names. We show that in Stanford Sentiment Treebank zero-shot classification, 76% of above-chance classification accuracy is lost when ablating the sentiment direction, nearly half of which (36%) is due to ablating the summarized sentiment direction exclusively at comma positions.

Facial expression recognition (FER) is a critical task in multimedia with significant implications across various domains. However, analyzing the causes of facial expressions is essential for accurately recognizing them. Current approaches, such as those based on facial action units (AUs), typically provide AU names and intensities but lack insight into the interactions and relationships between AUs and the overall expression. In this paper, we propose a novel method called ExpLLM, which leverages large language models to generate an accurate chain of thought (CoT) for facial expression recognition. Specifically, we have designed the CoT mechanism from three key perspectives: key observations, overall emotional interpretation, and conclusion. The key observations describe the AU's name, intensity, and associated emotions. The overall emotional interpretation provides an analysis based on multiple AUs and their interactions, identifying the dominant emotions and their relationships. Finally, the conclusion presents the final expression label derived from the preceding analysis. Furthermore, we also introduce the Exp-CoT Engine, designed to construct this expression CoT and generate instruction-description data for training our ExpLLM. Extensive experiments on the RAF-DB and AffectNet datasets demonstrate that ExpLLM outperforms current state-of-the-art FER methods. ExpLLM also surpasses the latest GPT-4o in expression CoT generation, particularly in recognizing micro-expressions where GPT-4o frequently fails.

AI-driven discovery can greatly reduce design time and enhance new therapeutics' effectiveness. Models using simulators explore broad design spaces but risk violating implicit constraints due to a lack of experimental priors. For example, in a new analysis we performed on a diverse set of models on the GuacaMol benchmark using supervised classifiers, over 60\% of molecules proposed had high probability of being mutagenic. In this work, we introduce \ourdataset, a dataset of priors for design problems extracted from literature describing compounds used in lab settings. It is constructed with LLM pipelines for discovering therapeutic entities in relevant paragraphs and summarizing information in concise fair-use facts. \ourdataset~ consists of 32.3 million pairs of natural language facts, and appropriate entity representations (i.e. SMILES or refseq IDs). To demonstrate the potential of the data, we train LLM, CLIP, and LLava architectures to reason jointly about text and design targets and evaluate on tasks from the Therapeutic Data Commons (TDC). \ourdataset~is highly effective for creating models with strong priors: in supervised prediction problems that use our data as pretraining, our best models with 15M learnable parameters outperform larger 2B TxGemma on both regression and classification TDC tasks, and perform comparably to 9B models on average. Models built with \ourdataset~can be used as constraints while optimizing for novel molecules in GuacaMol, resulting in proposals that are safer and nearly as effective. We release our dataset at https://huggingface.co/datasets/medexanon/Medex{huggingface.co/datasets/medexanon/Medex}, and will provide expanded versions as available literature grows.

The ICML 2013 Workshop on Challenges in Representation Learning focused on three challenges: the black box learning challenge, the facial expression recognition challenge, and the multimodal learning challenge. We describe the datasets created for these challenges and summarize the results of the competitions. We provide suggestions for organizers of future challenges and some comments on what kind of knowledge can be gained from machine learning competitions.

Due to the necessity for precise treatment planning, the use of panoramic X-rays to identify different dental diseases has tremendously increased. Although numerous ML models have been developed for the interpretation of panoramic X-rays, there has not been an end-to-end model developed that can identify problematic teeth with dental enumeration and associated diagnoses at the same time. To develop such a model, we structure the three distinct types of annotated data hierarchically following the FDI system, the first labeled with only quadrant, the second labeled with quadrant-enumeration, and the third fully labeled with quadrant-enumeration-diagnosis. To learn from all three hierarchies jointly, we introduce a novel diffusion-based hierarchical multi-label object detection framework by adapting a diffusion-based method that formulates object detection as a denoising diffusion process from noisy boxes to object boxes. Specifically, to take advantage of the hierarchically annotated data, our method utilizes a novel noisy box manipulation technique by adapting the denoising process in the diffusion network with the inference from the previously trained model in hierarchical order. We also utilize a multi-label object detection method to learn efficiently from partial annotations and to give all the needed information about each abnormal tooth for treatment planning. Experimental results show that our method significantly outperforms state-of-the-art object detection methods, including RetinaNet, Faster R-CNN, DETR, and DiffusionDet for the analysis of panoramic X-rays, demonstrating the great potential of our method for hierarchically and partially annotated datasets. The code and the data are available at: https://github.com/ibrahimethemhamamci/HierarchicalDet.

The recent state of the art on monocular 3D face reconstruction from image data has made some impressive advancements, thanks to the advent of Deep Learning. However, it has mostly focused on input coming from a single RGB image, overlooking the following important factors: a) Nowadays, the vast majority of facial image data of interest do not originate from single images but rather from videos, which contain rich dynamic information. b) Furthermore, these videos typically capture individuals in some form of verbal communication (public talks, teleconferences, audiovisual human-computer interactions, interviews, monologues/dialogues in movies, etc). When existing 3D face reconstruction methods are applied in such videos, the artifacts in the reconstruction of the shape and motion of the mouth area are often severe, since they do not match well with the speech audio. To overcome the aforementioned limitations, we present the first method for visual speech-aware perceptual reconstruction of 3D mouth expressions. We do this by proposing a "lipread" loss, which guides the fitting process so that the elicited perception from the 3D reconstructed talking head resembles that of the original video footage. We demonstrate that, interestingly, the lipread loss is better suited for 3D reconstruction of mouth movements compared to traditional landmark losses, and even direct 3D supervision. Furthermore, the devised method does not rely on any text transcriptions or corresponding audio, rendering it ideal for training in unlabeled datasets. We verify the efficiency of our method through exhaustive objective evaluations on three large-scale datasets, as well as subjective evaluation with two web-based user studies.

Knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental data on activity coefficients is often limited due to high cost of experiments. For an accurate and efficient prediction of activity coefficients, machine learning approaches have been recently developed. However, current machine learning approaches still extrapolate poorly for activity coefficients of unknown molecules. In this work, we introduce the SMILES-to-Properties-Transformer (SPT), a natural language processing network to predict binary limiting activity coefficients from SMILES codes. To overcome the limitations of available experimental data, we initially train our network on a large dataset of synthetic data sampled from COSMO-RS (10 Million data points) and then fine-tune the model on experimental data (20 870 data points). This training strategy enables SPT to accurately predict limiting activity coefficients even for unknown molecules, cutting the mean prediction error in half compared to state-of-the-art models for activity coefficient predictions such as COSMO-RS, UNIFAC, and improving on recent machine learning approaches.

While existing methods for 3D face reconstruction from in-the-wild images excel at recovering the overall face shape, they commonly miss subtle, extreme, asymmetric, or rarely observed expressions. We improve upon these methods with SMIRK (Spatial Modeling for Image-based Reconstruction of Kinesics), which faithfully reconstructs expressive 3D faces from images. We identify two key limitations in existing methods: shortcomings in their self-supervised training formulation, and a lack of expression diversity in the training images. For training, most methods employ differentiable rendering to compare a predicted face mesh with the input image, along with a plethora of additional loss functions. This differentiable rendering loss not only has to provide supervision to optimize for 3D face geometry, camera, albedo, and lighting, which is an ill-posed optimization problem, but the domain gap between rendering and input image further hinders the learning process. Instead, SMIRK replaces the differentiable rendering with a neural rendering module that, given the rendered predicted mesh geometry, and sparsely sampled pixels of the input image, generates a face image. As the neural rendering gets color information from sampled image pixels, supervising with neural rendering-based reconstruction loss can focus solely on the geometry. Further, it enables us to generate images of the input identity with varying expressions while training. These are then utilized as input to the reconstruction model and used as supervision with ground truth geometry. This effectively augments the training data and enhances the generalization for diverse expressions. Our qualitative, quantitative and particularly our perceptual evaluations demonstrate that SMIRK achieves the new state-of-the art performance on accurate expression reconstruction. Project webpage: https://georgeretsi.github.io/smirk/.

Panoramic X-rays are frequently used in dentistry for treatment planning, but their interpretation can be both time-consuming and prone to error. Artificial intelligence (AI) has the potential to aid in the analysis of these X-rays, thereby improving the accuracy of dental diagnoses and treatment plans. Nevertheless, designing automated algorithms for this purpose poses significant challenges, mainly due to the scarcity of annotated data and variations in anatomical structure. To address these issues, the Dental Enumeration and Diagnosis on Panoramic X-rays Challenge (DENTEX) has been organized in association with the International Conference on Medical Image Computing and Computer-Assisted Intervention (MICCAI) in 2023. This challenge aims to promote the development of algorithms for multi-label detection of abnormal teeth, using three types of hierarchically annotated data: partially annotated quadrant data, partially annotated quadrant-enumeration data, and fully annotated quadrant-enumeration-diagnosis data, inclusive of four different diagnoses. In this paper, we present the results of evaluating participant algorithms on the fully annotated data, additionally investigating performance variation for quadrant, enumeration, and diagnosis labels in the detection of abnormal teeth. The provision of this annotated dataset, alongside the results of this challenge, may lay the groundwork for the creation of AI-powered tools that can offer more precise and efficient diagnosis and treatment planning in the field of dentistry. The evaluation code and datasets can be accessed at https://github.com/ibrahimethemhamamci/DENTEX

What is the best way to learn a universal face representation? Recent work on Deep Learning in the area of face analysis has focused on supervised learning for specific tasks of interest (e.g. face recognition, facial landmark localization etc.) but has overlooked the overarching question of how to find a facial representation that can be readily adapted to several facial analysis tasks and datasets. To this end, we make the following 4 contributions: (a) we introduce, for the first time, a comprehensive evaluation benchmark for facial representation learning consisting of 5 important face analysis tasks. (b) We systematically investigate two ways of large-scale representation learning applied to faces: supervised and unsupervised pre-training. Importantly, we focus our evaluations on the case of few-shot facial learning. (c) We investigate important properties of the training datasets including their size and quality (labelled, unlabelled or even uncurated). (d) To draw our conclusions, we conducted a very large number of experiments. Our main two findings are: (1) Unsupervised pre-training on completely in-the-wild, uncurated data provides consistent and, in some cases, significant accuracy improvements for all facial tasks considered. (2) Many existing facial video datasets seem to have a large amount of redundancy. We will release code, and pre-trained models to facilitate future research.

Trained machine learning models are increasingly used to perform high-impact tasks in areas such as law enforcement, medicine, education, and employment. In order to clarify the intended use cases of machine learning models and minimize their usage in contexts for which they are not well suited, we recommend that released models be accompanied by documentation detailing their performance characteristics. In this paper, we propose a framework that we call model cards, to encourage such transparent model reporting. Model cards are short documents accompanying trained machine learning models that provide benchmarked evaluation in a variety of conditions, such as across different cultural, demographic, or phenotypic groups (e.g., race, geographic location, sex, Fitzpatrick skin type) and intersectional groups (e.g., age and race, or sex and Fitzpatrick skin type) that are relevant to the intended application domains. Model cards also disclose the context in which models are intended to be used, details of the performance evaluation procedures, and other relevant information. While we focus primarily on human-centered machine learning models in the application fields of computer vision and natural language processing, this framework can be used to document any trained machine learning model. To solidify the concept, we provide cards for two supervised models: One trained to detect smiling faces in images, and one trained to detect toxic comments in text. We propose model cards as a step towards the responsible democratization of machine learning and related AI technology, increasing transparency into how well AI technology works. We hope this work encourages those releasing trained machine learning models to accompany model releases with similar detailed evaluation numbers and other relevant documentation.

We present a framework for generating full-bodied photorealistic avatars that gesture according to the conversational dynamics of a dyadic interaction. Given speech audio, we output multiple possibilities of gestural motion for an individual, including face, body, and hands. The key behind our method is in combining the benefits of sample diversity from vector quantization with the high-frequency details obtained through diffusion to generate more dynamic, expressive motion. We visualize the generated motion using highly photorealistic avatars that can express crucial nuances in gestures (e.g. sneers and smirks). To facilitate this line of research, we introduce a first-of-its-kind multi-view conversational dataset that allows for photorealistic reconstruction. Experiments show our model generates appropriate and diverse gestures, outperforming both diffusion- and VQ-only methods. Furthermore, our perceptual evaluation highlights the importance of photorealism (vs. meshes) in accurately assessing subtle motion details in conversational gestures. Code and dataset available online.

GNNs and chemical fingerprints are the predominant approaches to representing molecules for property prediction. However, in NLP, transformers have become the de-facto standard for representation learning thanks to their strong downstream task transfer. In parallel, the software ecosystem around transformers is maturing rapidly, with libraries like HuggingFace and BertViz enabling streamlined training and introspection. In this work, we make one of the first attempts to systematically evaluate transformers on molecular property prediction tasks via our ChemBERTa model. ChemBERTa scales well with pretraining dataset size, offering competitive downstream performance on MoleculeNet and useful attention-based visualization modalities. Our results suggest that transformers offer a promising avenue of future work for molecular representation learning and property prediction. To facilitate these efforts, we release a curated dataset of 77M SMILES from PubChem suitable for large-scale self-supervised pretraining.

Text-based foundation models have become an important part of scientific discovery, with molecular foundation models accelerating advancements in material science and molecular design.However, existing models are constrained by closed-vocabulary tokenizers that capture only a fraction of molecular space. In this work, we systematically evaluate 34 tokenizers, including 19 chemistry-specific ones, and reveal significant gaps in their coverage of the SMILES molecular representation. To assess the impact of tokenizer choice, we introduce n-gram language models as a low-cost proxy and validate their effectiveness by pretraining and finetuning 18 RoBERTa-style encoders for molecular property prediction. To overcome the limitations of existing tokenizers, we propose two new tokenizers -- Smirk and Smirk-GPE -- with full coverage of the OpenSMILES specification. The proposed tokenizers systematically integrate nuclear, electronic, and geometric degrees of freedom; facilitating applications in pharmacology, agriculture, biology, and energy storage. Our results highlight the need for open-vocabulary modeling and chemically diverse benchmarks in cheminformatics.

Chemical representation learning has gained increasing interest due to the limited availability of supervised data in fields such as drug and materials design. This interest particularly extends to chemical language representation learning, which involves pre-training Transformers on SMILES sequences -- textual descriptors of molecules. Despite its success in molecular property prediction, current practices often lead to overfitting and limited scalability due to early convergence. In this paper, we introduce a novel chemical language representation learning framework, called MolTRES, to address these issues. MolTRES incorporates generator-discriminator training, allowing the model to learn from more challenging examples that require structural understanding. In addition, we enrich molecular representations by transferring knowledge from scientific literature by integrating external materials embedding. Experimental results show that our model outperforms existing state-of-the-art models on popular molecular property prediction tasks.

Facial Expression Recognition (FER) in the wild is extremely challenging due to occlusions, variant head poses, face deformation and motion blur under unconstrained conditions. Although substantial progresses have been made in automatic FER in the past few decades, previous studies were mainly designed for lab-controlled FER. Real-world occlusions, variant head poses and other issues definitely increase the difficulty of FER on account of these information-deficient regions and complex backgrounds. Different from previous pure CNNs based methods, we argue that it is feasible and practical to translate facial images into sequences of visual words and perform expression recognition from a global perspective. Therefore, we propose the Visual Transformers with Feature Fusion (VTFF) to tackle FER in the wild by two main steps. First, we propose the attentional selective fusion (ASF) for leveraging two kinds of feature maps generated by two-branch CNNs. The ASF captures discriminative information by fusing multiple features with the global-local attention. The fused feature maps are then flattened and projected into sequences of visual words. Second, inspired by the success of Transformers in natural language processing, we propose to model relationships between these visual words with the global self-attention. The proposed method is evaluated on three public in-the-wild facial expression datasets (RAF-DB, FERPlus and AffectNet). Under the same settings, extensive experiments demonstrate that our method shows superior performance over other methods, setting new state of the art on RAF-DB with 88.14%, FERPlus with 88.81% and AffectNet with 61.85%. The cross-dataset evaluation on CK+ shows the promising generalization capability of the proposed method.

Large pretrained models such as GPT-3 have had tremendous impact on modern natural language processing by leveraging self-supervised learning to learn salient representations that can be used to readily finetune on a wide variety of downstream tasks. We investigate the possibility of transferring such advances to molecular machine learning by building a chemical foundation model, ChemBERTa-2, using the language of SMILES. While labeled data for molecular prediction tasks is typically scarce, libraries of SMILES strings are readily available. In this work, we build upon ChemBERTa by optimizing the pretraining process. We compare multi-task and self-supervised pretraining by varying hyperparameters and pretraining dataset size, up to 77M compounds from PubChem. To our knowledge, the 77M set constitutes one of the largest datasets used for molecular pretraining to date. We find that with these pretraining improvements, we are competitive with existing state-of-the-art architectures on the MoleculeNet benchmark suite. We analyze the degree to which improvements in pretraining translate to improvement on downstream tasks.

We propose and investigate an identity sensitive joint embedding of face and voice. Such an embedding enables cross-modal retrieval from voice to face and from face to voice. We make the following four contributions: first, we show that the embedding can be learnt from videos of talking faces, without requiring any identity labels, using a form of cross-modal self-supervision; second, we develop a curriculum learning schedule for hard negative mining targeted to this task, that is essential for learning to proceed successfully; third, we demonstrate and evaluate cross-modal retrieval for identities unseen and unheard during training over a number of scenarios and establish a benchmark for this novel task; finally, we show an application of using the joint embedding for automatically retrieving and labelling characters in TV dramas.

Recent advancements in speech-driven 3D talking head generation have made significant progress in lip synchronization. However, existing models still struggle to capture the perceptual alignment between varying speech characteristics and corresponding lip movements. In this work, we claim that three criteria -- Temporal Synchronization, Lip Readability, and Expressiveness -- are crucial for achieving perceptually accurate lip movements. Motivated by our hypothesis that a desirable representation space exists to meet these three criteria, we introduce a speech-mesh synchronized representation that captures intricate correspondences between speech signals and 3D face meshes. We found that our learned representation exhibits desirable characteristics, and we plug it into existing models as a perceptual loss to better align lip movements to the given speech. In addition, we utilize this representation as a perceptual metric and introduce two other physically grounded lip synchronization metrics to assess how well the generated 3D talking heads align with these three criteria. Experiments show that training 3D talking head generation models with our perceptual loss significantly improve all three aspects of perceptually accurate lip synchronization. Codes and datasets are available at https://perceptual-3d-talking-head.github.io/.

Multimodal large language models (MLLMs) are designed to process and integrate information from multiple sources, such as text, speech, images, and videos. Despite its success in language understanding, it is critical to evaluate the performance of downstream tasks for better human-centric applications. This paper assesses the application of MLLMs with 5 crucial abilities for affective computing, spanning from visual affective tasks and reasoning tasks. The results show that \gpt has high accuracy in facial action unit recognition and micro-expression detection while its general facial expression recognition performance is not accurate. We also highlight the challenges of achieving fine-grained micro-expression recognition and the potential for further study and demonstrate the versatility and potential of \gpt for handling advanced tasks in emotion recognition and related fields by integrating with task-related agents for more complex tasks, such as heart rate estimation through signal processing. In conclusion, this paper provides valuable insights into the potential applications and challenges of MLLMs in human-centric computing. Our interesting examples are at https://github.com/EnVision-Research/GPT4Affectivity.

Facial landmark detection is a vital step for numerous facial image analysis applications. Although some deep learning-based methods have achieved good performances in this task, they are often not suitable for running on mobile devices. Such methods rely on networks with many parameters, which makes the training and inference time-consuming. Training lightweight neural networks such as MobileNets are often challenging, and the models might have low accuracy. Inspired by knowledge distillation (KD), this paper presents a novel loss function to train a lightweight Student network (e.g., MobileNetV2) for facial landmark detection. We use two Teacher networks, a Tolerant-Teacher and a Tough-Teacher in conjunction with the Student network. The Tolerant-Teacher is trained using Soft-landmarks created by active shape models, while the Tough-Teacher is trained using the ground truth (aka Hard-landmarks) landmark points. To utilize the facial landmark points predicted by the Teacher networks, we define an Assistive Loss (ALoss) for each Teacher network. Moreover, we define a loss function called KD-Loss that utilizes the facial landmark points predicted by the two pre-trained Teacher networks (EfficientNet-b3) to guide the lightweight Student network towards predicting the Hard-landmarks. Our experimental results on three challenging facial datasets show that the proposed architecture will result in a better-trained Student network that can extract facial landmark points with high accuracy.

Generative models have demonstrated substantial promise in Natural Language Processing (NLP) and have found application in designing molecules, as seen in General Pretrained Transformer (GPT) models. In our efforts to develop such a tool for exploring the organic chemical space in search of potentially electro-active compounds, we present "LLamol", a single novel generative transformer model based on the LLama 2 architecture, which was trained on a 13M superset of organic compounds drawn from diverse public sources. To allow for a maximum flexibility in usage and robustness in view of potentially incomplete data, we introduce "Stochastic Context Learning" as a new training procedure. We demonstrate that the resulting model adeptly handles single- and multi-conditional organic molecule generation with up to four conditions, yet more are possible. The model generates valid molecular structures in SMILES notation while flexibly incorporating three numerical and/or one token sequence into the generative process, just as requested. The generated compounds are very satisfactory in all scenarios tested. In detail, we showcase the model's capability to utilize token sequences for conditioning, either individually or in combination with numerical properties, making LLamol a potent tool for de novo molecule design, easily expandable with new properties.

Facial expression is related to facial muscle contractions and different muscle movements correspond to different emotional states. For micro-expression recognition, the muscle movements are usually subtle, which has a negative impact on the performance of current facial emotion recognition algorithms. Most existing methods use self-attention mechanisms to capture relationships between tokens in a sequence, but they do not take into account the inherent spatial relationships between facial landmarks. This can result in sub-optimal performance on micro-expression recognition tasks.Therefore, learning to recognize facial muscle movements is a key challenge in the area of micro-expression recognition. In this paper, we propose a Hierarchical Transformer Network (HTNet) to identify critical areas of facial muscle movement. HTNet includes two major components: a transformer layer that leverages the local temporal features and an aggregation layer that extracts local and global semantical facial features. Specifically, HTNet divides the face into four different facial areas: left lip area, left eye area, right eye area and right lip area. The transformer layer is used to focus on representing local minor muscle movement with local self-attention in each area. The aggregation layer is used to learn the interactions between eye areas and lip areas. The experiments on four publicly available micro-expression datasets show that the proposed approach outperforms previous methods by a large margin. The codes and models are available at: https://github.com/wangzhifengharrison/HTNet

In this study, we introduce FEET, a standardized protocol designed to guide the development and benchmarking of foundation models. While numerous benchmark datasets exist for evaluating these models, we propose a structured evaluation protocol across three distinct scenarios to gain a comprehensive understanding of their practical performance. We define three primary use cases: frozen embeddings, few-shot embeddings, and fully fine-tuned embeddings. Each scenario is detailed and illustrated through two case studies: one in sentiment analysis and another in the medical domain, demonstrating how these evaluations provide a thorough assessment of foundation models' effectiveness in research applications. We recommend this protocol as a standard for future research aimed at advancing representation learning models.

Speech-driven 3D facial animation has been widely explored, with applications in gaming, character animation, virtual reality, and telepresence systems. State-of-the-art methods deform the face topology of the target actor to sync the input audio without considering the identity-specific speaking style and facial idiosyncrasies of the target actor, thus, resulting in unrealistic and inaccurate lip movements. To address this, we present Imitator, a speech-driven facial expression synthesis method, which learns identity-specific details from a short input video and produces novel facial expressions matching the identity-specific speaking style and facial idiosyncrasies of the target actor. Specifically, we train a style-agnostic transformer on a large facial expression dataset which we use as a prior for audio-driven facial expressions. Based on this prior, we optimize for identity-specific speaking style based on a short reference video. To train the prior, we introduce a novel loss function based on detected bilabial consonants to ensure plausible lip closures and consequently improve the realism of the generated expressions. Through detailed experiments and a user study, we show that our approach produces temporally coherent facial expressions from input audio while preserving the speaking style of the target actors.

Facial expression captioning has found widespread application across various domains. Recently, the emergence of video Multimodal Large Language Models (MLLMs) has shown promise in general video understanding tasks. However, describing facial expressions within videos poses two major challenges for these models: (1) the lack of adequate datasets and benchmarks, and (2) the limited visual token capacity of video MLLMs. To address these issues, this paper introduces a new instruction-following dataset tailored for dynamic facial expression caption. The dataset comprises 5,033 high-quality video clips annotated manually, containing over 700,000 tokens. Its purpose is to improve the capability of video MLLMs to discern subtle facial nuances. Furthermore, we propose FaceTrack-MM, which leverages a limited number of tokens to encode the main character's face. This model demonstrates superior performance in tracking faces and focusing on the facial expressions of the main characters, even in intricate multi-person scenarios. Additionally, we introduce a novel evaluation metric combining event extraction, relation classification, and the longest common subsequence (LCS) algorithm to assess the content consistency and temporal sequence consistency of generated text. Moreover, we present FEC-Bench, a benchmark designed to assess the performance of existing video MLLMs in this specific task. All data and source code will be made publicly available.

Facial expression recognition (FER) remains a challenging task due to the ambiguity of expressions. The derived noisy labels significantly harm the performance in real-world scenarios. To address this issue, we present a new FER model named Landmark-Aware Net~(LA-Net), which leverages facial landmarks to mitigate the impact of label noise from two perspectives. Firstly, LA-Net uses landmark information to suppress the uncertainty in expression space and constructs the label distribution of each sample by neighborhood aggregation, which in turn improves the quality of training supervision. Secondly, the model incorporates landmark information into expression representations using the devised expression-landmark contrastive loss. The enhanced expression feature extractor can be less susceptible to label noise. Our method can be integrated with any deep neural network for better training supervision without introducing extra inference costs. We conduct extensive experiments on both in-the-wild datasets and synthetic noisy datasets and demonstrate that LA-Net achieves state-of-the-art performance.

Large-scale pretrained language models (LMs) are said to ``lack the ability to connect utterances to the world'' (Bender and Koller, 2020), because they do not have ``mental models of the world' '(Mitchell and Krakauer, 2023). If so, one would expect LM representations to be unrelated to representations induced by vision models. We present an empirical evaluation across four families of LMs (BERT, GPT-2, OPT and LLaMA-2) and three vision model architectures (ResNet, SegFormer, and MAE). Our experiments show that LMs partially converge towards representations isomorphic to those of vision models, subject to dispersion, polysemy and frequency. This has important implications for both multi-modal processing and the LM understanding debate (Mitchell and Krakauer, 2023).

Representation learning has been a critical topic in machine learning. In Click-through Rate Prediction, most features are represented as embedding vectors and learned simultaneously with other parameters in the model. With the development of CTR models, feature representation learning has become a trending topic and has been extensively studied by both industrial and academic researchers in recent years. This survey aims at summarizing the feature representation learning in a broader picture and pave the way for future research. To achieve such a goal, we first present a taxonomy of current research methods on feature representation learning following two main issues: (i) which feature to represent and (ii) how to represent these features. Then we give a detailed description of each method regarding these two issues. Finally, the review concludes with a discussion on the future directions of this field.

The activations of Facial Action Units (AUs) mutually influence one another. While the relationship between a pair of AUs can be complex and unique, existing approaches fail to specifically and explicitly represent such cues for each pair of AUs in each facial display. This paper proposes an AU relationship modelling approach that deep learns a unique graph to explicitly describe the relationship between each pair of AUs of the target facial display. Our approach first encodes each AU's activation status and its association with other AUs into a node feature. Then, it learns a pair of multi-dimensional edge features to describe multiple task-specific relationship cues between each pair of AUs. During both node and edge feature learning, our approach also considers the influence of the unique facial display on AUs' relationship by taking the full face representation as an input. Experimental results on BP4D and DISFA datasets show that both node and edge feature learning modules provide large performance improvements for CNN and transformer-based backbones, with our best systems achieving the state-of-the-art AU recognition results. Our approach not only has a strong capability in modelling relationship cues for AU recognition but also can be easily incorporated into various backbones. Our PyTorch code is made available.

In this work, we focused on deep learning image processing in the context of oral rare diseases, which pose challenges due to limited data availability. A crucial step involves teeth detection, segmentation and numbering in panoramic radiographs. To this end, we used a dataset consisting of 156 panoramic radiographs from individuals with rare oral diseases and labeled by experts. We trained the Detection Transformer (DETR) neural network for teeth detection, segmentation, and numbering the 52 teeth classes. In addition, we used data augmentation techniques, including geometric transformations. Finally, we generated new panoramic images using inpainting techniques with stable diffusion, by removing teeth from a panoramic radiograph and integrating teeth into it. The results showed a mAP exceeding 0,69 for DETR without data augmentation. The mAP was improved to 0,82 when data augmentation techniques are used. Furthermore, we observed promising performances when using new panoramic radiographs generated with inpainting technique, with mAP of 0,76.

What does learning to model relationships between strings teach large language models (LLMs) about the visual world? We systematically evaluate LLMs' abilities to generate and recognize an assortment of visual concepts of increasing complexity and then demonstrate how a preliminary visual representation learning system can be trained using models of text. As language models lack the ability to consume or output visual information as pixels, we use code to represent images in our study. Although LLM-generated images do not look like natural images, results on image generation and the ability of models to correct these generated images indicate that precise modeling of strings can teach language models about numerous aspects of the visual world. Furthermore, experiments on self-supervised visual representation learning, utilizing images generated with text models, highlight the potential to train vision models capable of making semantic assessments of natural images using just LLMs.

NLP tasks are often limited by scarcity of manually annotated data. In social media sentiment analysis and related tasks, researchers have therefore used binarized emoticons and specific hashtags as forms of distant supervision. Our paper shows that by extending the distant supervision to a more diverse set of noisy labels, the models can learn richer representations. Through emoji prediction on a dataset of 1246 million tweets containing one of 64 common emojis we obtain state-of-the-art performance on 8 benchmark datasets within sentiment, emotion and sarcasm detection using a single pretrained model. Our analyses confirm that the diversity of our emotional labels yield a performance improvement over previous distant supervision approaches.

The subtleness of human facial expressions and a large degree of variation in the level of intensity to which a human expresses them is what makes it challenging to robustly classify and generate images of facial expressions. Lack of good quality data can hinder the performance of a deep learning model. In this article, we have proposed a Facial Expression Generation method for Meta-Humans (FExGAN-Meta) that works robustly with the images of Meta-Humans. We have prepared a large dataset of facial expressions exhibited by ten Meta-Humans when placed in a studio environment and then we have evaluated FExGAN-Meta on the collected images. The results show that FExGAN-Meta robustly generates and classifies the images of Meta-Humans for the simple as well as the complex facial expressions.

In this paper, we investigate when and how visual representations learned by two different generative models diverge. Given two text-to-image models, our goal is to discover visual attributes that appear in images generated by one model but not the other, along with the types of prompts that trigger these attribute differences. For example, "flames" might appear in one model's outputs when given prompts expressing strong emotions, while the other model does not produce this attribute given the same prompts. We introduce CompCon (Comparing Concepts), an evolutionary search algorithm that discovers visual attributes more prevalent in one model's output than the other, and uncovers the prompt concepts linked to these visual differences. To evaluate CompCon's ability to find diverging representations, we create an automated data generation pipeline to produce ID2, a dataset of 60 input-dependent differences, and compare our approach to several LLM- and VLM-powered baselines. Finally, we use CompCon to compare popular text-to-image models, finding divergent representations such as how PixArt depicts prompts mentioning loneliness with wet streets and Stable Diffusion 3.5 depicts African American people in media professions. Code at: https://github.com/adobe-research/CompCon

In audio-driven video generation, creating Mandarin videos presents significant challenges. Collecting comprehensive Mandarin datasets is difficult, and the complex lip movements in Mandarin further complicate model training compared to English. In this study, we collected 29 hours of Mandarin speech video from JD Health International Inc. employees, resulting in the jdh-Hallo dataset. This dataset includes a diverse range of ages and speaking styles, encompassing both conversational and specialized medical topics. To adapt the JoyHallo model for Mandarin, we employed the Chinese wav2vec2 model for audio feature embedding. A semi-decoupled structure is proposed to capture inter-feature relationships among lip, expression, and pose features. This integration not only improves information utilization efficiency but also accelerates inference speed by 14.3%. Notably, JoyHallo maintains its strong ability to generate English videos, demonstrating excellent cross-language generation capabilities. The code and models are available at https://jdh-algo.github.io/JoyHallo.

Tooth segmentation is a pivotal step in modern digital dentistry, essential for applications across orthodontic diagnosis and treatment planning. Despite its importance, this process is fraught with challenges due to the high noise and low contrast inherent in 2D and 3D tooth data. Both Convolutional Neural Networks (CNNs) and Transformers has shown promise in medical image segmentation, yet each method has limitations in handling long-range dependencies and computational complexity. To address this issue, this paper introduces T-Mamba, integrating frequency-based features and shared bi-positional encoding into vision mamba to address limitations in efficient global feature modeling. Besides, we design a gate selection unit to integrate two features in spatial domain and one feature in frequency domain adaptively. T-Mamba is the first work to introduce frequency-based features into vision mamba, and its flexibility allows it to process both 2D and 3D tooth data without the need for separate modules. Also, the TED3, a large-scale public tooth 2D dental X-ray dataset, has been presented in this paper. Extensive experiments demonstrate that T-Mamba achieves new SOTA results on a public tooth CBCT dataset and outperforms previous SOTA methods on TED3 dataset. The code and models are publicly available at: https://github.com/isbrycee/T-Mamba.

Large Language Models (LLMs), benefiting from the auto-regressive modelling approach performed on massive unannotated texts corpora, demonstrates powerful perceptual and reasoning capabilities. However, as for extending auto-regressive modelling to multi-modal scenarios to build Large Multi-modal Models (LMMs), there lies a great difficulty that the image information is processed in the LMM as continuous visual embeddings, which cannot obtain discrete supervised labels for classification. In this paper, we successfully perform multi-modal auto-regressive modeling with a unified objective for the first time. Specifically, we propose the concept of visual words, which maps the visual features to probability distributions over LLM's vocabulary, providing supervision information for visual modelling. We further explore the distribution of visual features in the semantic space within LMM and the possibility of using text embeddings to represent visual information. Experimental results and ablation studies on 5 VQA tasks and 4 benchmark toolkits validate the powerful performance of our proposed approach.

The domain of 3D talking head generation has witnessed significant progress in recent years. A notable challenge in this field consists in blending speech-related motions with expression dynamics, which is primarily caused by the lack of comprehensive 3D datasets that combine diversity in spoken sentences with a variety of facial expressions. Whereas literature works attempted to exploit 2D video data and parametric 3D models as a workaround, these still show limitations when jointly modeling the two motions. In this work, we address this problem from a different perspective, and propose an innovative data-driven technique that we used for creating a synthetic dataset, called EmoVOCA, obtained by combining a collection of inexpressive 3D talking heads and a set of 3D expressive sequences. To demonstrate the advantages of this approach, and the quality of the dataset, we then designed and trained an emotional 3D talking head generator that accepts a 3D face, an audio file, an emotion label, and an intensity value as inputs, and learns to animate the audio-synchronized lip movements with expressive traits of the face. Comprehensive experiments, both quantitative and qualitative, using our data and generator evidence superior ability in synthesizing convincing animations, when compared with the best performing methods in the literature. Our code and pre-trained model will be made available.

We investigate the internal representations of vision-and-language models (VLMs) and how they encode task representations. We consider tasks specified through examples or instructions, using either text or image inputs. Surprisingly, we find that conceptually similar tasks are mapped to similar task vector representations, regardless of how they are specified. Our findings suggest that to output answers, tokens in VLMs undergo three distinct phases: input, task, and answer, a process which is consistent across different modalities and specifications. The task vectors we identify in VLMs are general enough to be derived in one modality (e.g., text) and transferred to another (e.g., image). Additionally, we find that ensembling exemplar and instruction based task vectors produce better task representations. Taken together, these insights shed light on the underlying mechanisms of VLMs, particularly their ability to represent tasks in a shared manner across different modalities and task specifications. Project page: https://task-vectors-are-cross-modal.github.io.

Unified multimodal models (UMMs) have emerged as a powerful paradigm in foundational computer vision research, demonstrating significant potential in both image understanding and generation. However, existing research in the face domain primarily focuses on coarse facial attribute understanding, with limited capacity to handle fine-grained facial attributes and without addressing generation capabilities. To overcome these limitations, we propose UniF^2ace, the first UMM tailored specifically for fine-grained face understanding and generation. In general, we train UniF^2ace on a self-constructed, specialized dataset utilizing two mutually beneficial diffusion techniques and a two-level mixture-of-experts architecture. Specifically, we first build a large-scale facial dataset, UniF^2ace-130K, which contains 130K image-text pairs with one million question-answering pairs that span a wide range of facial attributes. Second, we establish a theoretical connection between discrete diffusion score matching and masked generative models, optimizing both evidence lower bounds simultaneously, which significantly improves the model's ability to synthesize facial details. Finally, we introduce both token-level and sequence-level mixture-of-experts, enabling efficient fine-grained representation learning for both understanding and generation tasks. Extensive experiments on UniF^2ace-130K demonstrate that UniF^2ace outperforms existing UMMs and generative models, achieving superior performance across both understanding and generation tasks.

Diagnosing dental diseases from radiographs is time-consuming and challenging due to the subtle nature of diagnostic evidence. Existing methods, which rely on object detection models designed for natural images with more distinct target patterns, struggle to detect dental diseases that present with far less visual support. To address this challenge, we propose {\bf DentalX}, a novel context-aware dental disease detection approach that leverages oral structure information to mitigate the visual ambiguity inherent in radiographs. Specifically, we introduce a structural context extraction module that learns an auxiliary task: semantic segmentation of dental anatomy. The module extracts meaningful structural context and integrates it into the primary disease detection task to enhance the detection of subtle dental diseases. Extensive experiments on a dedicated benchmark demonstrate that DentalX significantly outperforms prior methods in both tasks. This mutual benefit arises naturally during model optimization, as the correlation between the two tasks is effectively captured. Our code is available at https://github.com/zhiqin1998/DentYOLOX.

With the advent of Transformers, large language models (LLMs) have saturated well-known NLP benchmarks and leaderboards with high aggregate performance. However, many times these models systematically fail on tail data or rare groups not obvious in aggregate evaluation. Identifying such problematic data groups is even more challenging when there are no explicit labels (e.g., ethnicity, gender, etc.) and further compounded for NLP datasets due to the lack of visual features to characterize failure modes (e.g., Asian males, animals indoors, waterbirds on land, etc.). This paper introduces an interactive Systematic Error Analysis and Labeling (\seal) tool that uses a two-step approach to first identify high error slices of data and then, in the second step, introduce methods to give human-understandable semantics to those underperforming slices. We explore a variety of methods for coming up with coherent semantics for the error groups using language models for semantic labeling and a text-to-image model for generating visual features. SEAL toolkit and demo screencast is available at https://huggingface.co/spaces/nazneen/seal.

Confusion and forgetting of object classes have been challenges of prime interest in Few-Shot Object Detection (FSOD). To overcome these pitfalls in metric learning based FSOD techniques, we introduce a novel Submodular Mutual Information Learning (SMILe) framework which adopts combinatorial mutual information functions to enforce the creation of tighter and discriminative feature clusters in FSOD. Our proposed approach generalizes to several existing approaches in FSOD, agnostic of the backbone architecture demonstrating elevated performance gains. A paradigm shift from instance based objective functions to combinatorial objectives in SMILe naturally preserves the diversity within an object class resulting in reduced forgetting when subjected to few training examples. Furthermore, the application of mutual information between the already learnt (base) and newly added (novel) objects ensures sufficient separation between base and novel classes, minimizing the effect of class confusion. Experiments on popular FSOD benchmarks, PASCAL-VOC and MS-COCO show that our approach generalizes to State-of-the-Art (SoTA) approaches improving their novel class performance by up to 5.7% (3.3 mAP points) and 5.4% (2.6 mAP points) on the 10-shot setting of VOC (split 3) and 30-shot setting of COCO datasets respectively. Our experiments also demonstrate better retention of base class performance and up to 2x faster convergence over existing approaches agnostic of the underlying architecture.

Facial expression recognition is vital for human behavior analysis, and deep learning has enabled models that can outperform humans. However, it is unclear how closely they mimic human processing. This study aims to explore the similarity between deep neural networks and human perception by comparing twelve different networks, including both general object classifiers and FER-specific models. We employ an innovative global explainable AI method to generate heatmaps, revealing crucial facial regions for the twelve networks trained on six facial expressions. We assess these results both quantitatively and qualitatively, comparing them to ground truth masks based on Friesen and Ekman's description and among them. We use Intersection over Union (IoU) and normalized correlation coefficients for comparisons. We generate 72 heatmaps to highlight critical regions for each expression and architecture. Qualitatively, models with pre-trained weights show more similarity in heatmaps compared to those without pre-training. Specifically, eye and nose areas influence certain facial expressions, while the mouth is consistently important across all models and expressions. Quantitatively, we find low average IoU values (avg. 0.2702) across all expressions and architectures. The best-performing architecture averages 0.3269, while the worst-performing one averages 0.2066. Dendrograms, built with the normalized correlation coefficient, reveal two main clusters for most expressions: models with pre-training and models without pre-training. Findings suggest limited alignment between human and AI facial expression recognition, with network architectures influencing the similarity, as similar architectures prioritize similar facial regions.

Distributional word representation methods exploit word co-occurrences to build compact vector encodings of words. While these representations enjoy widespread use in modern natural language processing, it is unclear whether they accurately encode all necessary facets of conceptual meaning. In this paper, we evaluate how well these representations can predict perceptual and conceptual features of concrete concepts, drawing on two semantic norm datasets sourced from human participants. We find that several standard word representations fail to encode many salient perceptual features of concepts, and show that these deficits correlate with word-word similarity prediction errors. Our analyses provide motivation for grounded and embodied language learning approaches, which may help to remedy these deficits.

Teeth segmentation and recognition are critical in various dental applications and dental diagnosis. Automatic and accurate segmentation approaches have been made possible by integrating deep learning models. Although teeth segmentation has been studied in the past, only some techniques were able to effectively classify and segment teeth simultaneously. This article offers a pipeline of two deep learning models, U-Net and YOLOv8, which results in BB-UNet, a new architecture for the classification and segmentation of teeth on panoramic X-rays that is efficient and reliable. We have improved the quality and reliability of teeth segmentation by utilising the YOLOv8 and U-Net capabilities. The proposed networks have been evaluated using the mean average precision (mAP) and dice coefficient for YOLOv8 and BB-UNet, respectively. We have achieved a 3\% increase in mAP score for teeth classification compared to existing methods, and a 10-15\% increase in dice coefficient for teeth segmentation compared to U-Net across different categories of teeth. A new Dental dataset was created based on UFBA-UESC dataset with Bounding-Box and Polygon annotations of 425 dental panoramic X-rays. The findings of this research pave the way for a wider adoption of object detection models in the field of dental diagnosis.

We propose to extract meaning representations from autoregressive language models by considering the distribution of all possible trajectories extending an input text. This strategy is prompt-free, does not require fine-tuning, and is applicable to any pre-trained autoregressive model. Moreover, unlike vector-based representations, distribution-based representations can also model asymmetric relations (e.g., direction of logical entailment, hypernym/hyponym relations) by using algebraic operations between likelihood functions. These ideas are grounded in distributional perspectives on semantics and are connected to standard constructions in automata theory, but to our knowledge they have not been applied to modern language models. We empirically show that the representations obtained from large models align well with human annotations, outperform other zero-shot and prompt-free methods on semantic similarity tasks, and can be used to solve more complex entailment and containment tasks that standard embeddings cannot handle. Finally, we extend our method to represent data from different modalities (e.g., image and text) using multimodal autoregressive models. Our code is available at: https://github.com/tianyu139/meaning-as-trajectories

Large Vision-Language models (VLMs) have demonstrated strong reasoning capabilities in tasks requiring a fine-grained understanding of literal images and text, such as visual question-answering or visual entailment. However, there has been little exploration of these models' capabilities when presented with images and captions containing figurative phenomena such as metaphors or humor, the meaning of which is often implicit. To close this gap, we propose a new task and a high-quality dataset: Visual Figurative Language Understanding with Textual Explanations (V-FLUTE). We frame the visual figurative language understanding problem as an explainable visual entailment task, where the model has to predict whether the image (premise) entails a claim (hypothesis) and justify the predicted label with a textual explanation. Using a human-AI collaboration framework, we build a high-quality dataset, V-FLUTE, that contains 6,027 <image, claim, label, explanation> instances spanning five diverse multimodal figurative phenomena: metaphors, similes, idioms, sarcasm, and humor. The figurative phenomena can be present either in the image, the caption, or both. We further conduct both automatic and human evaluations to assess current VLMs' capabilities in understanding figurative phenomena.

This paper introduces an innovative approach to Medical Vision-Language Pre-training (Med-VLP) area in the specialized context of radiograph representation learning. While conventional methods frequently merge textual annotations into unified reports, we acknowledge the intrinsic hierarchical relationship between the findings and impression section in radiograph datasets. To establish a targeted correspondence between images and texts, we propose a novel HybridMED framework to align global-level visual representations with impression and token-level visual representations with findings. Moreover, our framework incorporates a generation decoder that employs two proxy tasks, responsible for generating the impression from (1) images, via a captioning branch, and (2) findings, through a summarization branch. Additionally, knowledge distillation is leveraged to facilitate the training process. Experiments on the MIMIC-CXR dataset reveal that our summarization branch effectively distills knowledge to the captioning branch, enhancing model performance without significantly increasing parameter requirements due to the shared self-attention and feed-forward architecture.

Current captioning datasets, focus on object-centric captions, describing the visible objects in the image, often ending up stating the obvious (for humans), e.g. "people eating food in a park". Although these datasets are useful to evaluate the ability of Vision & Language models to recognize the visual content, they lack in expressing trivial abstract concepts, e.g. "people having a picnic". Such concepts are licensed by human's personal experience and contribute to forming common sense assumptions. We present the High-Level Dataset; a dataset extending 14997 images of the COCO dataset with 134973 human-annotated (high-level) abstract captions collected along three axes: scenes, actions and rationales. We describe and release such dataset and we show how it can be used to assess models' multimodal grounding of abstract concepts and enrich models' visio-lingusitic representations. Moreover, we describe potential tasks enabled by this dataset involving high- and low-level concepts interactions.

Multimodal VAEs seek to model the joint distribution over heterogeneous data (e.g.\ vision, language), whilst also capturing a shared representation across such modalities. Prior work has typically combined information from the modalities by reconciling idiosyncratic representations directly in the recognition model through explicit products, mixtures, or other such factorisations. Here we introduce a novel alternative, the MEME, that avoids such explicit combinations by repurposing semi-supervised VAEs to combine information between modalities implicitly through mutual supervision. This formulation naturally allows learning from partially-observed data where some modalities can be entirely missing -- something that most existing approaches either cannot handle, or do so to a limited extent. We demonstrate that MEME outperforms baselines on standard metrics across both partial and complete observation schemes on the MNIST-SVHN (image-image) and CUB (image-text) datasets. We also contrast the quality of the representations learnt by mutual supervision against standard approaches and observe interesting trends in its ability to capture relatedness between data.

Figures of speech such as metaphors, similes, and idioms allow language to be expressive, invoke emotion, and communicate abstract ideas that might otherwise be difficult to visualize. These figurative forms are often conveyed through multiple modes, such as text and images, and frequently appear in advertising, news, social media, etc. Understanding multimodal figurative language is an essential component of human communication, and it plays a significant role in our daily interactions. While humans can intuitively understand multimodal figurative language, this poses a challenging task for machines that requires the cognitive ability to map between domains, abstraction, commonsense, and profound language and cultural knowledge. In this work, we propose the Image Recognition of Figurative Language dataset to examine vision and language models' understanding of figurative language. We leverage human annotation and an automatic pipeline we created to generate a multimodal dataset and introduce two novel tasks as a benchmark for multimodal figurative understanding. We experiment with several baseline models and find that all perform substantially worse than humans. We hope our dataset and benchmark will drive the development of models that will better understand figurative language.

Deep learning (DL), a pivotal technology in artificial intelligence, has recently gained substantial traction in the domain of dental auxiliary diagnosis. However, its application has predominantly been confined to imaging modalities such as panoramic radiographs and Cone Beam Computed Tomography, with limited focus on auxiliary analysis specifically targeting Periapical Radiographs (PR). PR are the most extensively utilized imaging modality in endodontics and periodontics due to their capability to capture detailed local lesions at a low cost. Nevertheless, challenges such as resolution limitations and artifacts complicate the annotation and recognition of PR, leading to a scarcity of publicly available, large-scale, high-quality PR analysis datasets. This scarcity has somewhat impeded the advancement of DL applications in PR analysis. In this paper, we present PRAD-10K, a dataset for PR analysis. PRAD-10K comprises 10,000 clinical periapical radiograph images, with pixel-level annotations provided by professional dentists for nine distinct anatomical structures, lesions, and artificial restorations or medical devices, We also include classification labels for images with typical conditions or lesions. Furthermore, we introduce a DL network named PRNet to establish benchmarks for PR segmentation tasks. Experimental results demonstrate that PRNet surpasses previous state-of-the-art medical image segmentation models on the PRAD-10K dataset. The codes and dataset will be made publicly available.

Understanding human social behavior such as recognizing emotions and the social dynamics causing them is an important and challenging problem. While LLMs have made remarkable advances, they are limited to the textual domain and cannot account for the major role that non-verbal cues play in understanding social situations. Vision Language Models (VLMs) can potentially account for this gap, however their ability to make correct inferences over such social cues has received little attention. In this paper, we explore the capabilities of VLMs at social reasoning. We identify a previously overlooked limitation in VLMs: the Visual Social-Pragmatic Inference gap. To target this gap, we propose a new task for VLMs: Visual Social-Pragmatic Inference. We construct a high quality dataset to test the abilities of a VLM for this task and benchmark the performance of several VLMs on it.

Recent advancements in biological research leverage the integration of molecules, proteins, and natural language to enhance drug discovery. However, current models exhibit several limitations, such as the generation of invalid molecular SMILES, underutilization of contextual information, and equal treatment of structured and unstructured knowledge. To address these issues, we propose BioT5, a comprehensive pre-training framework that enriches cross-modal integration in biology with chemical knowledge and natural language associations. BioT5 utilizes SELFIES for 100% robust molecular representations and extracts knowledge from the surrounding context of bio-entities in unstructured biological literature. Furthermore, BioT5 distinguishes between structured and unstructured knowledge, leading to more effective utilization of information. After fine-tuning, BioT5 shows superior performance across a wide range of tasks, demonstrating its strong capability of capturing underlying relations and properties of bio-entities. Our code is available at https://github.com/QizhiPei/BioT5{Github}.

We challenge AI models to "demonstrate understanding" of the sophisticated multimodal humor of The New Yorker Caption Contest. Concretely, we develop three carefully circumscribed tasks for which it suffices (but is not necessary) to grasp potentially complex and unexpected relationships between image and caption, and similarly complex and unexpected allusions to the wide varieties of human experience; these are the hallmarks of a New Yorker-caliber cartoon. We investigate vision-and-language models that take as input the cartoon pixels and caption directly, as well as language-only models for which we circumvent image-processing by providing textual descriptions of the image. Even with the rich multifaceted annotations we provide for the cartoon images, we identify performance gaps between high-quality machine learning models (e.g., a fine-tuned, 175B parameter language model) and humans. We publicly release our corpora including annotations describing the image's locations/entities, what's unusual about the scene, and an explanation of the joke.

Representational analysis explores how input data of a neural system are encoded in high dimensional spaces of its distributed neural activations, and how we can compare different systems, for instance, artificial neural networks and brains, on those grounds. While existing methods offer important insights, they typically do not account for local intrinsic geometrical properties within the high-dimensional representation spaces. To go beyond these limitations, we explore Ollivier-Ricci curvature and Ricci flow as tools to study the alignment of representations between humans and artificial neural systems on a geometric level. As a proof-of-principle study, we compared the representations of face stimuli between VGG-Face, a human-aligned version of VGG-Face, and corresponding human similarity judgments from a large online study. Using this discrete geometric framework, we were able to identify local structural similarities and differences by examining the distributions of node and edge curvature and higher-level properties by detecting and comparing community structure in the representational graphs.

Recent literature shows that large-scale language modeling provides excellent reusable sentence representations with both recurrent and self-attentive architectures. However, there has been less clarity on the commonalities and differences in the representational properties induced by the two architectures. It also has been shown that visual information serves as one of the means for grounding sentence representations. In this paper, we present a meta-study assessing the representational quality of models where the training signal is obtained from different modalities, in particular, language modeling, image features prediction, and both textual and multimodal machine translation. We evaluate textual and visual features of sentence representations obtained using predominant approaches on image retrieval and semantic textual similarity. Our experiments reveal that on moderate-sized datasets, a sentence counterpart in a target language or visual modality provides much stronger training signal for sentence representation than language modeling. Importantly, we observe that while the Transformer models achieve superior machine translation quality, representations from the recurrent neural network based models perform significantly better over tasks focused on semantic relevance.

This paper introduces a new model to generate rhythmically relevant non-verbal facial behaviors for virtual agents while they speak. The model demonstrates perceived performance comparable to behaviors directly extracted from the data and replayed on a virtual agent, in terms of synchronization with speech and believability. Interestingly, we found that training the model with two different sets of data, instead of one, did not necessarily improve its performance. The expressiveness of the people in the dataset and the shooting conditions are key elements. We also show that employing an adversarial model, in which fabricated fake examples are introduced during the training phase, increases the perception of synchronization with speech. A collection of videos demonstrating the results and code can be accessed at: https://github.com/aldelb/non_verbal_facial_animation.

Multimodal semantic understanding often has to deal with uncertainty, which means the obtained messages tend to refer to multiple targets. Such uncertainty is problematic for our interpretation, including inter- and intra-modal uncertainty. Little effort has studied the modeling of this uncertainty, particularly in pre-training on unlabeled datasets and fine-tuning in task-specific downstream datasets. In this paper, we project the representations of all modalities as probabilistic distributions via a Probability Distribution Encoder (PDE) by utilizing sequence-level interactions. Compared to the existing deterministic methods, such uncertainty modeling can convey richer multimodal semantic information and more complex relationships. Furthermore, we integrate uncertainty modeling with popular pre-training frameworks and propose suitable pre-training tasks: Distribution-based Vision-Language Contrastive learning (D-VLC), Distribution-based Masked Language Modeling (D-MLM), and Distribution-based Image-Text Matching (D-ITM). The fine-tuned models are applied to challenging downstream tasks, including image-text retrieval, visual question answering, visual reasoning, and visual entailment, and achieve state-of-the-art results.

Over the centuries, humans have developed and acquired a number of ways to communicate. But hardly any of them can be as natural and instinctive as facial expressions. On the other hand, neural networks have taken the world by storm. And no surprises, that the area of Computer Vision and the problem of facial expressions recognitions hasn't remained untouched. Although a wide range of techniques have been applied, achieving extremely high accuracies and preparing highly robust FER systems still remains a challenge due to heterogeneous details in human faces. In this paper, we will be deep diving into implementing a system for recognition of facial expressions (FER) by leveraging neural networks, and more specifically, Convolutional Neural Networks (CNNs). We adopt the fundamental concepts of deep learning and computer vision with various architectures, fine-tune it's hyperparameters and experiment with various optimization methods and demonstrate a state-of-the-art single-network-accuracy of 70.10% on the FER2013 dataset without using any additional training data.

Talking face generation aims at generating photo-realistic video portraits of a target person driven by input audio. Due to its nature of one-to-many mapping from the input audio to the output video (e.g., one speech content may have multiple feasible visual appearances), learning a deterministic mapping like previous works brings ambiguity during training, and thus causes inferior visual results. Although this one-to-many mapping could be alleviated in part by a two-stage framework (i.e., an audio-to-expression model followed by a neural-rendering model), it is still insufficient since the prediction is produced without enough information (e.g., emotions, wrinkles, etc.). In this paper, we propose MemFace to complement the missing information with an implicit memory and an explicit memory that follow the sense of the two stages respectively. More specifically, the implicit memory is employed in the audio-to-expression model to capture high-level semantics in the audio-expression shared space, while the explicit memory is employed in the neural-rendering model to help synthesize pixel-level details. Our experimental results show that our proposed MemFace surpasses all the state-of-the-art results across multiple scenarios consistently and significantly.

MER2025 is the third year of our MER series of challenges, aiming to bring together researchers in the affective computing community to explore emerging trends and future directions in the field. Previously, MER2023 focused on multi-label learning, noise robustness, and semi-supervised learning, while MER2024 introduced a new track dedicated to open-vocabulary emotion recognition. This year, MER2025 centers on the theme "When Affective Computing Meets Large Language Models (LLMs)".We aim to shift the paradigm from traditional categorical frameworks reliant on predefined emotion taxonomies to LLM-driven generative methods, offering innovative solutions for more accurate and reliable emotion understanding. The challenge features four tracks: MER-SEMI focuses on fixed categorical emotion recognition enhanced by semi-supervised learning; MER-FG explores fine-grained emotions, expanding recognition from basic to nuanced emotional states; MER-DES incorporates multimodal cues (beyond emotion words) into predictions to enhance model interpretability; MER-PR investigates whether emotion prediction results can improve personality recognition performance. For the first three tracks, baseline code is available at MERTools, and datasets can be accessed via Hugging Face. For the last track, the dataset and baseline code are available on GitHub.

In this work, we present a database of multimodal communication features extracted from debate speeches in the 2019 North American Universities Debate Championships (NAUDC). Feature sets were extracted from the visual (facial expression, gaze, and head pose), audio (PRAAT), and textual (word sentiment and linguistic category) modalities of raw video recordings of competitive collegiate debaters (N=717 6-minute recordings from 140 unique debaters). Each speech has an associated competition debate score (range: 67-96) from expert judges as well as competitor demographic and per-round reflection surveys. We observe the fully multimodal model performs best in comparison to models trained on various compositions of modalities. We also find that the weights of some features (such as the expression of joy and the use of the word we) change in direction between the aforementioned models. We use these results to highlight the value of a multimodal dataset for studying competitive, collegiate debate.

3D facial reconstruction from a single in-the-wild image is a crucial task in human-centered computer vision tasks. While existing methods can recover accurate facial shapes, there remains significant space for improvement in fine-grained expression capture. Current approaches struggle with irregular mouth shapes, exaggerated expressions, and asymmetrical facial movements. We present TEASER (Token EnhAnced Spatial modeling for Expressions Reconstruction), which addresses these challenges and enhances 3D facial geometry performance. TEASER tackles two main limitations of existing methods: insufficient photometric loss for self-reconstruction and inaccurate localization of subtle expressions. We introduce a multi-scale tokenizer to extract facial appearance information. Combined with a neural renderer, these tokens provide precise geometric guidance for expression reconstruction. Furthermore, TEASER incorporates a pose-dependent landmark loss to further improve geometric performances. Our approach not only significantly enhances expression reconstruction quality but also offers interpretable tokens suitable for various downstream applications, such as photorealistic facial video driving, expression transfer, and identity swapping. Quantitative and qualitative experimental results across multiple datasets demonstrate that TEASER achieves state-of-the-art performance in precise expression reconstruction.

Vision-Language Models (VLM) can support clinicians by analyzing medical images and engaging in natural language interactions to assist in diagnostic and treatment tasks. However, VLMs often exhibit "hallucinogenic" behavior, generating textual outputs not grounded in contextual multimodal information. This challenge is particularly pronounced in the medical domain, where we do not only require VLM outputs to be accurate in single interactions but also to be consistent with clinical reasoning and diagnostic pathways throughout multi-turn conversations. For this purpose, we propose a new alignment algorithm that uses symbolic representations of clinical reasoning to ground VLMs in medical knowledge. These representations are utilized to (i) generate GPT-4-guided visual instruction tuning data at scale, simulating clinician-VLM conversations with demonstrations of clinical reasoning, and (ii) create an automatic reward function that evaluates the clinical validity of VLM generations throughout clinician-VLM interactions. Our algorithm eliminates the need for human involvement in training data generation or reward model construction, reducing costs compared to standard reinforcement learning with human feedback (RLHF). We apply our alignment algorithm to develop Dr-LLaVA, a conversational VLM finetuned for analyzing bone marrow pathology slides, demonstrating strong performance in multi-turn medical conversations.

We present aMUSEd, an open-source, lightweight masked image model (MIM) for text-to-image generation based on MUSE. With 10 percent of MUSE's parameters, aMUSEd is focused on fast image generation. We believe MIM is under-explored compared to latent diffusion, the prevailing approach for text-to-image generation. Compared to latent diffusion, MIM requires fewer inference steps and is more interpretable. Additionally, MIM can be fine-tuned to learn additional styles with only a single image. We hope to encourage further exploration of MIM by demonstrating its effectiveness on large-scale text-to-image generation and releasing reproducible training code. We also release checkpoints for two models which directly produce images at 256x256 and 512x512 resolutions.

Achieving meticulous segmentation of tooth point clouds from intra-oral scans stands as an indispensable prerequisite for various orthodontic applications. Given the labor-intensive nature of dental annotation, a significant amount of data remains unlabeled, driving increasing interest in semi-supervised approaches. One primary challenge of existing semi-supervised medical segmentation methods lies in noisy pseudo labels generated for unlabeled data. To address this challenge, we propose GeoT, the first framework that employs instance-dependent transition matrix (IDTM) to explicitly model noise in pseudo labels for semi-supervised dental segmentation. Specifically, to handle the extensive solution space of IDTM arising from tens of thousands of dental points, we introduce tooth geometric priors through two key components: point-level geometric regularization (PLGR) to enhance consistency between point adjacency relationships in 3D and IDTM spaces, and class-level geometric smoothing (CLGS) to leverage the fixed spatial distribution of tooth categories for optimal IDTM estimation. Extensive experiments performed on the public Teeth3DS dataset and private dataset demonstrate that our method can make full utilization of unlabeled data to facilitate segmentation, achieving performance comparable to fully supervised methods with only 20% of the labeled data.

Facial expression datasets remain limited in scale due to the subjectivity of annotations and the labor-intensive nature of data collection. This limitation poses a significant challenge for developing modern deep learning-based facial expression analysis models, particularly foundation models, that rely on large-scale data for optimal performance. To tackle the overarching and complex challenge, instead of introducing a new large-scale dataset, we introduce SynFER (Synthesis of Facial Expressions with Refined Control), a novel synthetic framework for synthesizing facial expression image data based on high-level textual descriptions as well as more fine-grained and precise control through facial action units. To ensure the quality and reliability of the synthetic data, we propose a semantic guidance technique to steer the generation process and a pseudo-label generator to help rectify the facial expression labels for the synthetic images. To demonstrate the generation fidelity and the effectiveness of the synthetic data from SynFER, we conduct extensive experiments on representation learning using both synthetic data and real-world data. Results validate the efficacy of our approach and the synthetic data. Notably, our approach achieves a 67.23% classification accuracy on AffectNet when training solely with synthetic data equivalent to the AffectNet training set size, which increases to 69.84% when scaling up to five times the original size. Code is available here.

Large multimodal models (LMMs) combine unimodal encoders and large language models (LLMs) to perform multimodal tasks. Despite recent advancements towards the interpretability of these models, understanding internal representations of LMMs remains largely a mystery. In this paper, we present a novel framework for the interpretation of LMMs. We propose a dictionary learning based approach, applied to the representation of tokens. The elements of the learned dictionary correspond to our proposed concepts. We show that these concepts are well semantically grounded in both vision and text. Thus we refer to these as ``multi-modal concepts''. We qualitatively and quantitatively evaluate the results of the learnt concepts. We show that the extracted multimodal concepts are useful to interpret representations of test samples. Finally, we evaluate the disentanglement between different concepts and the quality of grounding concepts visually and textually. Our code is publicly available at https://github.com/mshukor/xl-vlms

Despite significant advancements in image segmentation and object detection, understanding complex scenes remains a significant challenge. Here, we focus on graphical humor as a paradigmatic example of image interpretation that requires elucidating the interaction of different scene elements in the context of prior cognitive knowledge. This paper introduces HumorDB, a novel, controlled, and carefully curated dataset designed to evaluate and advance visual humor understanding by AI systems. The dataset comprises diverse images spanning photos, cartoons, sketches, and AI-generated content, including minimally contrastive pairs where subtle edits differentiate between humorous and non-humorous versions. We evaluate humans, state-of-the-art vision models, and large vision-language models on three tasks: binary humor classification, funniness rating prediction, and pairwise humor comparison. The results reveal a gap between current AI systems and human-level humor understanding. While pretrained vision-language models perform better than vision-only models, they still struggle with abstract sketches and subtle humor cues. Analysis of attention maps shows that even when models correctly classify humorous images, they often fail to focus on the precise regions that make the image funny. Preliminary mechanistic interpretability studies and evaluation of model explanations provide initial insights into how different architectures process humor. Our results identify promising trends and current limitations, suggesting that an effective understanding of visual humor requires sophisticated architectures capable of detecting subtle contextual features and bridging the gap between visual perception and abstract reasoning. All the code and data are available here: https://github.com/kreimanlab/HumorDB{https://github.com/kreimanlab/HumorDB}

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been rapidly applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to advance the field of chemistry remains unclear. In this paper,we establish a comprehensive benchmark containing 8 practical chemistry tasks, including 1) name prediction, 2) property prediction, 3) yield prediction, 4) reaction prediction, 5) retrosynthesis (prediction of reactants from products), 6)text-based molecule design, 7) molecule captioning, and 8) reagent selection. Our analysis draws on widely recognized datasets including BBBP, Tox21, PubChem, USPTO, and ChEBI, facilitating a broad exploration of the capacities of LLMs within the context of practical chemistry. Three GPT models (GPT-4, GPT-3.5,and Davinci-003) are evaluated for each chemistry task in zero-shot and few-shot in-context learning settings with carefully selected demonstration examples and specially crafted prompts. The key results of our investigation are 1) GPT-4 outperforms the other two models among the three evaluated; 2) GPT models exhibit less competitive performance in tasks demanding precise understanding of molecular SMILES representation, such as reaction prediction and retrosynthesis;3) GPT models demonstrate strong capabilities in text-related explanation tasks such as molecule captioning; and 4) GPT models exhibit comparable or better performance to classical machine learning models when applied to chemical problems that can be transformed into classification or ranking tasks, such as property prediction, and yield prediction.

Molecule discovery is a pivotal research field, impacting everything from the medicines we take to the materials we use. Recently, Large Language Models (LLMs) have been widely adopted in molecule understanding and generation, yet the alignments between molecules and their corresponding captions remain a significant challenge. Previous endeavours often treat the molecule as a general SMILES string or molecular graph, neglecting the fine-grained alignments between the molecular sub-structures and the descriptive textual phrases, which are crucial for accurate and explainable predictions. In this case, we introduce MolReFlect, a novel teacher-student framework designed to contextually perform the molecule-caption alignments in a fine-grained way. Our approach initially leverages a larger teacher LLM to label the detailed alignments by directly extracting critical phrases from molecule captions or SMILES strings and implying them to corresponding sub-structures or characteristics. To refine these alignments, we propose In-Context Selective Reflection, which retrieves previous extraction results as context examples for teacher LLM to reflect and lets a smaller student LLM select from in-context reflection and previous extraction results. Finally, we enhance the learning process of the student LLM through Chain-of-Thought In-Context Molecule Tuning, integrating the fine-grained alignments and the reasoning processes within the Chain-of-Thought format. Our experimental results demonstrate that MolReFlect enables LLMs like Mistral-7B to significantly outperform the previous baselines, achieving SOTA performance on the ChEBI-20 dataset. This advancement not only enhances the generative capabilities of LLMs in the molecule-caption translation task, but also contributes to a more explainable framework.

We often verbally express emotions in a multifaceted manner, they may vary in their intensities and may be expressed not just as a single but as a mixture of emotions. This wide spectrum of emotions is well-studied in the structural model of emotions, which represents variety of emotions as derivative products of primary emotions with varying degrees of intensity. In this paper, we propose an emotional text-to-speech design to simulate a wider spectrum of emotions grounded on the structural model. Our proposed design, Daisy-TTS, incorporates a prosody encoder to learn emotionally-separable prosody embedding as a proxy for emotion. This emotion representation allows the model to simulate: (1) Primary emotions, as learned from the training samples, (2) Secondary emotions, as a mixture of primary emotions, (3) Intensity-level, by scaling the emotion embedding, and (4) Emotions polarity, by negating the emotion embedding. Through a series of perceptual evaluations, Daisy-TTS demonstrated overall higher emotional speech naturalness and emotion perceiveability compared to the baseline.

Human spoken communication involves not only lexical content but also non-verbal vocalizations (NVs) such as laughter, sighs, and coughs, which convey emotions, intentions, and social signals. However, most existing speech systems focus solely on verbal content and lack the ability to understand and generate such non-verbal cues, reducing the emotional intelligence and communicative richness of spoken interfaces. In this work, we introduce NonVerbalSpeech-38K, a large and diverse dataset for non-verbal speech generation and understanding, collected from real-world media and annotated using an automatic pipeline. The dataset contains 38,718 samples (about 131 hours) with 10 categories of non-verbal cues, such as laughter, sniff, and throat clearing. We further validate the dataset by fine-tuning state-of-the-art models, including F5-TTS and Qwen2-Audio, demonstrating its effectiveness in non-verbal speech generation and understanding tasks. Our contributions are threefold: (1) We propose a practical pipeline for building natural and diverse non-verbal speech datasets; (2) We release a large-scale dataset to advance research on non-verbal speech generation and understanding; (3) We validate the dataset's effectiveness by demonstrating improvements in both non-verbal speech synthesis and captioning, thereby facilitating richer human-computer interaction.

The rapid advancements in the development of multimodal large language models (MLLMs) have consistently led to new breakthroughs on various benchmarks. In response, numerous challenging and comprehensive benchmarks have been proposed to more accurately assess the capabilities of MLLMs. However, there is a dearth of exploration of the higher-order perceptual capabilities of MLLMs. To fill this gap, we propose the Image Implication understanding Benchmark, II-Bench, which aims to evaluate the model's higher-order perception of images. Through extensive experiments on II-Bench across multiple MLLMs, we have made significant findings. Initially, a substantial gap is observed between the performance of MLLMs and humans on II-Bench. The pinnacle accuracy of MLLMs attains 74.8%, whereas human accuracy averages 90%, peaking at an impressive 98%. Subsequently, MLLMs perform worse on abstract and complex images, suggesting limitations in their ability to understand high-level semantics and capture image details. Finally, it is observed that most models exhibit enhanced accuracy when image sentiment polarity hints are incorporated into the prompts. This observation underscores a notable deficiency in their inherent understanding of image sentiment. We believe that II-Bench will inspire the community to develop the next generation of MLLMs, advancing the journey towards expert artificial general intelligence (AGI). II-Bench is publicly available at https://huggingface.co/datasets/m-a-p/II-Bench.

Understanding pain-related facial behaviors is essential for digital healthcare in terms of effective monitoring, assisted diagnostics, and treatment planning, particularly for patients unable to communicate verbally. Existing data-driven methods of detecting pain from facial expressions are limited due to interpretability and severity quantification. To this end, we propose GraphAU-Pain, leveraging a graph-based framework to model facial Action Units (AUs) and their interrelationships for pain intensity estimation. AUs are represented as graph nodes, with co-occurrence relationships as edges, enabling a more expressive depiction of pain-related facial behaviors. By utilizing a relational graph neural network, our framework offers improved interpretability and significant performance gains. Experiments conducted on the publicly available UNBC dataset demonstrate the effectiveness of the GraphAU-Pain, achieving an F1-score of 66.21% and accuracy of 87.61% in pain intensity estimation.