Singapore

Disordered materials such as glasses, unlike crystals, lack long‑range atomic order and have no periodic unit cells, yielding a high‑dimensional configuration space with widely varying properties. The complexity not only increases computational costs for atomistic simulations but also makes it difficult for generative AI models to deliver accurate property predictions and realistic structure generation. In this work, we introduce GlassVAE, a hierarchical graph variational autoencoder that uses graph representations to learn compact, rotation‑, translation‑, and permutation‑invariant embeddings of atomic configurations. The resulting structured latent space not only enables efficient generation of novel, physically plausible structures but also supports exploration of the glass energy landscape. To enforce structural realism and physical fidelity, we augment GlassVAE with two physics‑informed regularizers: a radial distribution function (RDF) loss that captures characteristic short‑ and medium‑range ordering and an energy regression loss that reflects the broad configurational energetics. Both theoretical analysis and experimental results highlight the critical impact of these regularizers. By encoding high‑dimensional atomistic data into a compact latent vector and decoding it into structures with accurate energy predictions, GlassVAE provides a fast, physics‑aware path for modeling and designing disordered materials.

AAAI 2026

Physical-regularized Hierarchical Generative Model for Metallic Glass Structural Generation and Energy Prediction

app: natural sciences

ml: deep generative models & autoencoders

ml: graph-based machine learning

We are pleased to announce the Thirty-Ninth AAAI Conference on Artificial Intelligence (AAAI-25), which will be held in Philadelphia, Pennsylvania at the Pennsylvania Convention Center from February 25 to March 4, 2025.

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-25 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.

### [Invited Speakers](https://aaai.org/conference/aaai/aaai-25/aaai-25-invited-speakers/)

Register [here](https://aaai.org/conference/aaai/aaai-25/registration/)

AAAI 2025

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-25 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.



poster

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.

Graph unlearning, motivated by emerging right to be forgotten regulations, seeks to remove the influence of specific subsets of data (\textit{e.g.}, noisy, poisoned, or privacy-sensitive data) from pre-trained graph learning models. While much attention has focused on the technical feasibility of unlearning, its implications for fairness remain largely unexamined. To address this critical gap, this paper introduces GUIC, the first framework that jointly ensures certified unlearning and individual fairness in graph-based models, introducing a novel perspective on responsible model updates in graph unlearning. Specifically, GUIC employs a principled distance-based rule to pinpoint individual biases arising from node removals and applies a computationally efficient certificate-driven update, preserving the local Lipschitz constraints crucial for individual fairness. Different from computationally expensive retraining or fairness-regularized optimization methods, GUIC provides a lightweight yet verifiable alternative with theoretical fairness guarantees. Experiments on multiple real-world datasets show that our method consistently surpasses existing approaches across key performance metrics.

GUIC: Certified Graph Unlearning with Individual Fairness Guarantees

Pairwise evaluation of Large Language Models (LLMs) is a common paradigm, but it is prone to preference bias, where judges systematically favor certain outputs, such as their own. This bias leads to inconsistent and skewed rankings across different judges. To address this, we first empirically demonstrate significant and heterogeneous biases in cross-model evaluations. We then propose UDA (Unsupervised Debiasing Alignment), a framework that reduces inter-judge disagreement by dynamically adjusting the Elo rating system. For each pairwise comparison, a compact neural network learns to adaptively set the K-factor and refine win probabilities. Crucially, UDA operates in a fully unsupervised manner, guided solely by the objective of minimizing the dispersion among the Elo trajectories of all judges. This forces an alignment towards a collective consensus, which serves as an unsupervised proxy for a more stable and reproducible evaluation. In addition, we provide theoretical motivation demonstrating how alignment towards a consensus can reduce aggregate system bias. Experiments show that UDA significantly reduces the inter-judge rating standard deviation by up to 63.4\% and improves the average correlation with human judgments by 24.7\%. Notably, UDA elevates the performance of poorly performing judges to achieve parity with high-quality ones, fostering a more robust and reliable evaluation ecosystem. Code and data are available at https://anonymous.4open.science/r/62AB93CD-23B4.

UDA: Unsupervised Debiasing Alignment for Pair-wise LLM-as-a-Judge

Mathematical thinking is a fundamental aspect of human cognition. Cognitive scientists have investigated the mechanisms that underlie our ability to thinking geometrically and numerically, to take two prominent examples, and developmental scientists have documented the trajectories of these abilities over the lifespan. Prior research has shown that computer vision (CV) models trained on the unrelated task of image classification nevertheless learn latent representations of geometric and numerical concepts similar to those of adults. Building on this demonstrated cognitive alignment, the current study investigates whether CV models also show developmental alignment: whether their performance improvements across training to match the developmental progressions observed in children. In a detailed case study of the ResNet-50 model, we show that this is the case. For the case of geometry and topology, we find developmental alignment for some classes of concepts (Euclidean Geometry, Geometrical Figures, Metric Properties, Topology) but not others (Chiral Figures, Geometric Transformations, Symmetrical Figures). For the case of number, we find developmental alignment in the emergence of a human-like ``mental number line'' representation with experience. These findings show the promise of computer vision models for understanding the development of mathematical understanding in humans. They point the way to future research exploring additional model architectures and building larger benchmarks.

Computer Vision Modeling of the Development of Geometric and Numerical Concepts in Humans

Large language models (LLMs) have demonstrated remarkable performance across diverse tasks by encoding vast amounts of factual knowledge. However, they are still prone to hallucinations, generating incorrect or misleading information, often accompanied by high uncertainty. Existing methods for hallucination detection primarily focus on quantifying internal uncertainty, which arises from missing or conflicting knowledge within the model. However, hallucinations can also stem from external uncertainty, where ambiguous user queries lead to multiple possible interpretations. In this work, we introduce **Semantic Volume**, a novel mathematical measure for quantifying both external and internal uncertainty in LLMs. Our approach perturbs queries and responses, embeds them in a semantic space, and computes the Gram matrix determinant of the embedding vectors, capturing their dispersion as a measure of uncertainty. Our framework provides a generalizable and unsupervised uncertainty detection method without requiring internal access to LLMs. We conduct extensive experiments on both external and internal uncertainty detections, demonstrating that our Semantic Volume method consistently outperforms existing baselines in both tasks. Additionally, we provide theoretical insights linking our measure to differential entropy, unifying and extending previous sampling-based uncertainty measures such as the semantic entropy. Semantic Volume is shown to be a robust and interpretable approach to improving the reliability of LLMs by systematically detecting uncertainty in both user queries and model responses.

Semantic Volume: Quantifying and Detecting Both External and Internal Uncertainty in LLMs

Composed Image Retrieval (CIR) is a challenging image retrieval paradigm that enables to retrieve target images based on multimodal queries consisting of reference images and modification texts. Although substantial progress has been made in recent years, existing methods assume that all samples are correctly matched. However, in real-world scenarios, due to high triplet annotation costs, CIR datasets inevitably contain annotation errors, resulting in incorrectly matched triplets. To address this issue, the problem of Noisy Triplet Correspondence (NTC) has attracted growing attention. We argue that noise in CIR can be categorized into two types: cross-modal correspondence noise and modality-inherent noise. The former arises from mismatches across modalities, whereas the latter originates from intra-modal background interference or visual factors irrelevant to the coarse-grained modification annotations. However, modality-inherent noise is often overlooked, and research on cross-modal correspondence noise remains nascent. To tackle above issues, we propose the Invariance and discrimiNaTion-awarE Noise neTwork (INTENT), comprising two components: Visual Invariant Composition and Bi-Objective Discriminative Learning, specifically designed to handle the two-aspect noise. The former applies causal intervention on the visual side via Fast Fourier Transform (FFT) to generate intervened composed features, enforcing visual invariance and enabling the model to ignore modality-inherent noise during composition. The latter adopts collaborative optimization with both positive and negative samples, and constructs a scalable decision boundary that dynamically adjusts decisions based on the loyalty degree, enabling robust correspondence discrimination. Extensive experiments on two widely used benchmark datasets demonstrate the superiority and robustness of INTENT.

INTENT: Invariance and Discrimination-aware Noise Mitigation for Robust Composed Image Retrieval

Behavioral game theory models serve two purposes: yielding insights into how human decision-making works, and predicting how people would behave in novel strategic settings. A system called GameNet represents the state of the art for predicting human behavior in the setting of unrepeated simultaneous-move games, combining a simple "level-k" model of strategic reasoning with a complex neural network model of non-strategic "level-0" behavior. Although this reliance on well-established ideas from cognitive science ought to make GameNet interpretable, the flexibility of its level-0 model raises the possibility that it is able to emulate strategic reasoning. In this work, we prove that GameNet's level-0 model is indeed too general. We then introduce ElementaryNet, a novel neural network that is provably incapable of expressing strategic behavior. We show that these additional restrictions are empirically harmless, leading ElementaryNet to statistically indistinguishable predictive performance vs GameNet. We then show how it is possible to derive insights about human behavior by varying ElementaryNet's features and interpreting its parameters, finding evidence of iterative reasoning, learning about the depth of this reasoning process, and showing the value of a rich level-0 specification.

ElementaryNet: A Non-Strategic Neural Network for Predicting Human Behavior in Normal-Form Games

In human-AI decision making, designing AI that complements human expertise has been a natural strategy to enhance human-AI collaboration, yet it often comes at the cost of decreased AI performance in areas of human strengths. This can inadvertently erode human trust and cause them to ignore AI advice precisely when it is most needed. Conversely, an aligned AI fosters trust yet risks reinforcing suboptimal human behavior and lowering human-AI team performance. In this paper, we start by identifying this fundamental tension between performance-boosting (i.e., *complementarity*) and trust-building (i.e., *alignment*) as an inherent limitation of the traditional approach for training a single AI model to assist human decision making. To overcome this, we introduce a novel, *human-centered adaptive AI ensemble* that strategically toggles between two specialist AI models—the aligned model and the complementary model—based on contextual cues, using an elegantly simple yet provably near-optimal *Rational Routing Shortcut* mechanism. Comprehensive theoretical analyses elucidate why the adaptive AI ensemble is effective and when it yields maximum benefits. Moreover, extensive simulations and real-world experiments show that when humans are assisted by the adaptive AI ensemble in decision making, they can achieve significantly higher decision performance than when they are assisted by single AI models that are trained to either optimize for its independent performance or even the human-AI team performance.

Align When They Want, Complement When They Need! Human-Centered Ensembles for Adaptive Human-AI Collaboration

Large language models (LLMs) demonstrate remarkable capabilities in various complex language tasks, yet they face significant reliability challenges, including factual inaccuracies and generated biases. Uncertainty quantification (UQ) plays a pivotal role in assessing model trustworthiness, particularly for high-stakes applications. However, current UQ methods for LLMs encounter computational efficiency bottlenecks due to their reliance on extensive sampling or external model invocations. In this work, we introduce a novel, sampling-free uncertainty quantification framework centered on hidden layer representation analysis. Our method facilitates real-time uncertainty quantification by modeling hierarchical internal semantic dynamics during the generation process. Through comprehensive experiments on multiple QA datasets and diverse model scales, we show that our approach consistently outperforms existing uncertainty quantification techniques in distinguishing correct from incorrect generations. Our results reveal that analyzing the dynamic evolution of hidden states provides a potent and computationally efficient signal for uncertainty quantification, directly from the model's internal workings, surpassing methods that depend solely on output probabilities or approximations via multiple samples.

Sampling-Free Uncertainty Quantification via Hidden State Dynamics in Language Models

Generative self-supervised learning on graphs has emerged as a popular learning paradigm and demonstrated its efficacy in handling non-Euclidean data. However, several remaining issues limit the capability of existing methods: 1) the disregard of uneven node significance in masking, 2) the underutilization of holistic graph information, 3) the ignorance of semantic knowledge in the representation space due to the exclusive use of reconstruction loss in the output space, and 4) the unstable reconstructions caused by the large volume of masked contents. In light of this, we propose ACE-GSL, an adaptive and context-rich graph self-supervised learning framework to address these issues from the perspectives of adaptivity, integrity, complementarity, and consistency. 
Specifically, we first develop an adaptive feature mask generator to account for the unique significance of nodes and sample informative masks (adaptivity). We then design a ranking-based structure reconstruction objective joint with feature reconstruction to capture holistic graph information and emphasize the topological proximity between neighbors (integrity). After that, we present a bootstrapping-based similarity module to encode the high-level semantic knowledge in the representation space, complementary to the low-level reconstruction in the output space (complementarity). Finally, we build a consistency assurance module to provide reconstruction objectives with extra stabilized consistency targets (consistency). Extensive experiments demonstrate that ACE-GSL achieves state-of-the-art performance over 30 methods on 20 datasets across 3 tasks.

Adaptive and Context-rich Generative Self-supervised Learning on Graphs

Real-world text classification datasets frequently exhibit long-tail distributions, where numerous classes have sparse data, significantly degrading model performance on these underrepresented categories. While Large Language Models (LLMs) offer promise for data augmentation, existing methods often produce semantically limited samples, neglect "implicit long-tails" (sparse sub-patterns within classes), and lack cost-effective optimization. To address these challenges, we propose \textbf{LADA-LD (LLM-driven Adaptive Data Augmentation framework for Long-tail Distributions)}, a novel cognitive-inspired framework emulating the human learning process of "recognize, explore, generate, and optimize." LADA-LD systematically enhances augmented data diversity by first detecting both explicit and implicit long-tails. It then employs an LLM for diversity-aware planning of augmentation strategies, followed by conditional generation. A low-overhead quality and diversity validator filters the synthetic data, and an adaptive incremental sampler refines future augmentation efforts based on proxy model feedback, ensuring efficient and budget-aware optimization. Extensive experiments on multiple public text classification datasets demonstrate LADA-LD's superiority over state-of-the-art methods in improving tail-class performance and overall model robustness by generating more diverse and high-fidelity augmented data. The source code is available at \url{https://anonymous.4open.science/r/DEALT-FAD0/}.

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