Singapore

Structure optimization, which yields the relaxed structure (minimum‑energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density‑functional theory (DFT) are computationally intensive. Machine learning (ML) has emerged to alleviate this bottleneck but suffers from two major limitations: (i) existing models operate mainly on atoms, leaving lattice vectors implicit despite their critical role in structural optimization; and (ii) they often rely on multi-stage, non-end-to-end workflows that are prone to error accumulation. Here, we present E$^{3}$Relax—an end-to-end SE(3)‑equivariant graph neural network that maps an unrelaxed crystal directly to its relaxed structure. E$^{3}$Relax promotes both atoms and lattice vectors to graph nodes endowed with dual scalar–vector features, enabling unified, symmetry‑preserving modeling of atomic displacements and lattice deformations. A layer‑wise supervision strategy forces every network depth to make a physically meaningful refinement, mimicking the incremental convergence of DFT while preserving a fully end‑to‑end pipeline. We evaluate E$^{3}$Relax on four benchmark datasets and demonstrate that it achieves remarkable accuracy and efficiency. Through DFT validations, we show that the structures predicted by E$^{3}$Relax are energetically favorable, making them suitable as high-quality initial configurations to accelerate DFT calculations.

AAAI 2026

Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure Optimization

crystal structure optimization

geometric deep learning

graph neural networks

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-23 is the Thirty-Seventh AAAI Conference on Artificial Intelligence. The theme of this conference is to create collaborative bridges within and beyond AI. Like previous AAAI conferences, AAAI-23 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and two new activities: a Bridge Program and a Lab Program. Many of these activities are tailored to the theme of bridges and all are selected according to the highest standards, with additional programs for students and young researchers. 
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AAAI 2023

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines.

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We are pleased to announce the Fortieth AAAI Conference on Artificial Intelligence (AAAI-26), which will be held in Singapore EXPO from January 20 to January 27, 2026.

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-26 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and a range of other activities to be announced.

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We are pleased to announce the Fortieth AAAI Conference on Artificial Intelligence (AAAI-26), which will be held in Singapore EXPO from January 20 to January 27, 2026.

Understanding whether large language models (LLMs) and the human brain converge on similar computational principles remains a fundamental and important question in cognitive neuroscience and AI. Do the brain-like patterns observed in LLMs emerge simply from scaling, or do they reflect deeper alignment with the architecture of human language processing? This study focuses on the sentence-level neural mechanisms of language models, systematically investigating how layer-wise representations in LLMs align with the dynamic neural responses during human sentence comprehension. By comparing hierarchical embeddings from 14 publicly available LLMs with fMRI data collected from participants, who were exposed to a naturalistic narrative story, we constructed sentence-level neural prediction models to identify the model layers most significantly correlated with brain region activations. Results show that improvements in model performance drive the evolution of representational architectures toward brain-like hierarchies, particularly achieving stronger functional and anatomical correspondence at higher semantic abstraction levels. These findings advance our understanding of the computational parallels between LLMs and the human brain, highlighting the potential of LLMs as models for human language processing.

Do Large Language Models Think like the Brain? Sentence-Level Evidences from Layer-Wise Embeddings and fMRI

Significant progress has been made in spoken question answering (SQA) in recent years. However, many existing methods, including large audio language models, struggle with processing long audio. Follow the success of retrieval augmented generation, a speech-related retriever shows promising in help preprocessing long-form speech. But the performance of existing speech-related retrievers is lacking. To address this challenge, we propose CLSR, an end-to-end contrastive language-speech retriever that efficiently extracts question-relevant segments from long audio recordings for downstream SQA task. Unlike conventional speech-text contrastive models, CLSR incorporates an intermediate step that converts acoustic features into text-like representations prior to alignment, thereby more effectively bridging the gap between modalities. Experimental results across four cross-modal retrieval datasets demonstrate that CLSR surpasses both end-to-end speech related retrievers and pipeline approaches combining speech recognition with text retrieval, providing a robust foundation for advancing practical long-form SQA applications.

End-to-End Contrastive Language-Speech Pretraining Model for Long-Form Spoken Question Answering

Person re-identification (ReID) is a fundamental task in many real-world applications such as pedestrian trajectory tracking. However, advanced deep learning-based ReID models are highly susceptible to adversarial attacks, where imperceptible perturbations to pedestrian images can cause entirely incorrect predictions, posing significant security threats. Although numerous adversarial defense strategies have been proposed for classification tasks, their extension to metric learning tasks such as person ReID remains relatively unexplored. Moreover, the several existing defenses for person ReID fail to address the inherent unique challenges of adversarially robust ReID. In this paper, we systematically identify the challenges of adversarial defense in person ReID into two key issues: model bias and composite generalization requirements. To address them, we propose a debiased dual-invariant defense framework composed of two main phases. In the data balancing phase, we mitigate model bias using a diffusion-model-based data resampling strategy that promotes fairness and diversity in training data. In the bi-adversarial self-meta defense phase, we introduce a novel metric adversarial training approach incorporating farthest negative extension softening to overcome the robustness degradation caused by the absence of classifier. Additionally, we introduce an adversarially-enhanced self-meta mechanism to achieve dual-generalization for both unseen identities and unseen attack types. Experiments demonstrate that our method significantly outperforms existing state-of-the-art defenses.

Debiased Dual-Invariant Defense for Adversarially Robust Person Re-Identification

White-Light Imaging (WLI) is the standard for endoscopic cancer screening, but Narrow-Band Imaging (NBI) offers superior diagnostic details. A key challenge is transferring knowledge from NBI to enhance WLI-only models, yet existing methods are critically hampered by their reliance on paired NBI-WLI images of the same lesion, a costly and often impractical requirement that leaves vast amounts of clinical data untapped. In this paper, we break this paradigm by introducing PaGKD, a novel Pairing-free Group-level Knowledge Distillation framework that that enables effective cross-modal learning using unpaired WLI and NBI data. Instead of forcing alignment between individual, often semantically mismatched image instances, PaGKD operates at the group level to distill more complete and compatible knowledge across modalities. Central to PaGKD are two complementary modules: (1) Group-level Prototype Distillation (GKD-Pro) distills compact group representations by extracting modality-invariant semantic prototypes via shared lesion-aware queries; (2) Group-level Dense Distillation (GKD-Den) performs dense cross-modal alignment by guiding group-aware attention with activation-derived relation maps. Together, these modules enforce global semantic consistency and local structural coherence without requiring image-level correspondence. Extensive experiments on four clinical datasets demonstrate that PaGKD consistently and significantly outperforms state-of-the-art methods, boosting AUC by 3.3%, 1.1%, 2.8%, and 3.2%, respectively, establishing a new direction for cross-modal learning from unpaired data.

Pairing-free Group-level Knowledge Distillation for Robust Gastrointestinal Lesion Classification in White-Light Endoscopy

Diffusion strategies have advanced visual motor control by progressively denoising high-dimensional action sequences, providing a promising method for robot manipulation. However, as task complexity increases, the success rate of existing baseline models decreases considerably. Analysis indicates that current diffusion strategies are confronted with two limitations. First, these strategies only rely on short-term observations as conditions. Second, the training objective remains limited to a single denoising loss, which leads to error accumulation and causes grasping deviations. To address these limitations, this paper proposes Foresight-Conditioned Diffusion$\textbf{(ForeDiffusion)}$, by injecting the predicted future view representation into the diffusion process. As a result, the policy is guided to be forward-looking, enabling it to correct trajectory deviations. Following this design, ForeDiffusion employs a dual loss mechanism, combining the traditional denoising loss and the consistency loss of future observations, to achieve the unified optimization. Extensive evaluation on the Adroit suite and the MetaWorld benchmark demonstrates that ForeDiffusion achieves an average success rate of 80\% for the overall task, significantly outperforming the existing mainstream diffusion methods by approximately 20\% in high difficulty tasks, while maintaining more stable performance across the entire task set.

ForeDiffusion: Foresight-Conditioned Diffusion Policy via Future View Construction for Robot Manipulation

To guide a learner in mastering action skills, it is crucial for a coach to 1) reason through the learner's action execution and technical points (TechPoints), and 2) provide detailed, comprehensible feedback on what is done well and what can be improved. However, existing score-based action assessment methods are still far from reaching this practical scenario. To bridge this gap, we investigate a new task termed Descriptive Action Coaching (DescCoach) which requires the model to provide detailed commentary on what is done well and what can be improved beyond a simple quality score for action execution. To this end, we first build a new dataset named EE4D-DescCoach. Through an automatic annotation pipeline, our dataset goes beyond the existing action assessment datasets by providing detailed TechPoint-level commentary. Furthermore, we propose TechCoach, a new framework that explicitly incorporates TechPoint-level reasoning into the DescCoach process. The central to our method lies in the Context-aware TechPoint Reasoner, which enables TechCoach to learn TechPoint-related quality representation by querying visual context under the supervision of TechPoint-level coaching commentary. By leveraging the visual context and the TechPoint-related quality representation, a unified TechPoint-aware Action Assessor is then employed to provide the overall coaching commentary together with the quality score. Combining all of these, we establish a new benchmark for DescCoach and evaluate the effectiveness of our method through extensive experiments. The data and code will be made publicly available.

TechCoach: Towards Technical-Point-Aware Descriptive Action Coaching

Long Chain-of-Thought (CoT) reasoning enhances large reasoning models' performance but suffers from severe inefficiencies, as models often overthink simple problems or underthink complex ones. Current sequence-level optimizations, like length penalties, are too coarse-grained to distinguish core logic from verbose language, precluding the necessary token-level control for efficient reasoning CoT. To overcome these limitations, we introduce Time-Frequency Token Advantage Clipping (TFAC), a novel training framework designed to build efficient large reasoning models via token-level interventions. Specifically, TFAC functions along two dimensions: 1) The Frequency Dimension: It discourages inefficient loops and encourages deeper exploration by dynamically reducing the advantage scores of high-entropy tokens that are repeatedly generated within a single reasoning path. 2) The Time Dimension: It reduces excessive overthinking of the system by establishing a historical baseline for the occurrence count of each critical token in previously successful trajectories, and clipping the advantages of tokens that exceed this baseline during training. Crucially, to preserve the model's exploratory capabilities on novel problems, this suppression mechanism is automatically disabled when no historical record of success is available. Experiments conducted on the Deepseek-Distill-32B and Qwen3-8B models show that TFAC outperforms leading baseline methods, improving performance by 2.3 and 3.1 percentage points, respectively, while simultaneously reducing inference costs by 35\% and 28\% in scenarios where correct answers are generated. These results validate the significant efficacy of TFAC in training large reasoning models that are both powerful and highly efficient.

Time-Frequency Token Advantage Clipping for Training Efficient Large Reasoning Model

Explanation-guided learning (EGL) has shown promise in aligning model predictions with interpretable reasoning, particularly in computer vision tasks. However, most approaches rely on external annotations or heuristic-based segmentation to supervise model explanations, which can be noisy, imprecise and difficult to scale. In this work, we provide both empirical and theoretical evidence that low-quality supervision signals can degrade model performance rather than improve it. In response, we propose ALIGN, a novel framework that jointly trains a classifier and a masker in an iterative manner. The masker learns to produce soft, task-relevant masks that highlight informative regions, while the classifier is optimized for both prediction accuracy and alignment between its saliency maps and the learned masks. By leveraging high-quality masks as guidance, ALIGN improves both interpretability and generalizability, showing its superiority across various settings. Experiments on the two domain generalization benchmarks, VLCS and Terra Incognita, show that ALIGN consistently outperforms six strong baselines in both in-distribution and out-of-distribution settings. Besides, ALIGN also yields superior explanation quality concerning sufficiency and comprehensiveness, highlighting its effectiveness in producing accurate and interpretable models.

From Attribution to Action: Jointly ALIGNing Predictions and Explanations

Dropout is a widely used regularization technique which improves the generalization ability of a model by randomly dropping neurons. In light of this, we propose Dropout Prompt Learning, which aims for applying dropout to improve the robustness of the vision-language models. Different from the vanilla dropout, we apply dropout on the tokens of the textual and visual branches, where we evaluate the token significance considering both intra-modal context and inter-modal alignment, enabling flexible dropout probabilities for each token. Moreover, to maintain semantic alignment for general knowledge transfer while encouraging the diverse representations that dropout introduces, we further propose residual entropy regularization. Experiments on 11 benchmarks show our method's effectiveness in challenging scenarios like low-shot learning, long-tail classification, and out-of-distribution generalization. Notably, our method surpasses regularization-based methods including KgCoOp by 5.10\% and PromptSRC by 2.13\% in performance on base-to-novel generalization.

Dropout Prompt Learning: Towards Robust and Adaptive Vision-Language Models

Parameter-efficient fine-tuning (PEFT) methods have emerged as a practical solution for adapting large foundation models to downstream tasks, reducing computational and memory costs by updating only a small subset of parameters. Among them, approaches like LoRA aim to strike a balance between efficiency and expressiveness, but often suffer from slow convergence and limited adaptation capacity due to their inherent low-rank constraints. This trade-off hampers the ability of PEFT methods to capture complex patterns needed for diverse tasks. To address these challenges, we propose FRoD, a novel fine-tuning method that combines hierarchical joint decomposition with rotational degrees of freedom. By extracting a globally shared basis across layers and injecting sparse, learnable perturbations into scaling factors for flexible full-rank updates, FRoD enhances expressiveness and efficiency, leading to faster and more robust convergence.
On 20 benchmarks spanning vision, reasoning, and language understanding, FRoD matches full model fine-tuning within 0.09\% accuracy—using only 1.72\% of trainable parameters under identical training budgets.

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Do Large Language Models Think like the Brain? Sentence-Level Evidences from Layer-Wise Embeddings and fMRI

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Equivariant Message Passing Neural Network for Crystal Material Discovery

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