Singapore

We present CrystalDiT, a diffusion transformer for crystal structure generation that achieves state-of-the-art performance 
by challenging the trend of architectural complexity. 
Instead of intricate, multi-stream designs, CrystalDiT employs a unified transformer that imposes a powerful inductive bias: treating lattice and atomic properties as a single, interdependent system. 
Combined with a periodic table-based atomic representation and a balanced training strategy, our approach achieves 9.62\% SUN (Stable, Unique, Novel) rate on MP-20, substantially outperforming recent methods including FlowMM (4.38\%) and MatterGen (3.42\%). Notably, CrystalDiT generates 63.28\% unique and novel structures while maintaining comparable stability rates, demonstrating that architectural simplicity can be more effective than complexity for materials discovery. Our results suggest that in data-limited scientific domains, carefully designed simple architectures outperform sophisticated alternatives that are prone to overfitting.

AAAI 2026

CrystalDiT: Simple Diffusion Transformers for Crystal Generation

app: natural sciences

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.<br><br>

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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 automated detection of hallucinations and training data contamination is pivotal to the safe deployment of Large Language Models (LLMs). These tasks are particularly challenging in settings where no access to model internals is available. Current approaches in this setup typically leverage only the probabilities of actual tokens in the text, relying on simple task-specific heuristics. Crucially, they overlook the information contained in the full sequence of next-token probability distributions. We propose to go beyond hand-crafted decision rules by learning directly from the complete observable output of LLMs — consisting not only of next-token probabilities, but also the full sequence of next-token distributions. We refer to this as the LLM Output Signature (LOS), and treat it as a reference data type for detecting hallucinations and data contamination. To that end, we introduce LOS-Net, a lightweight attention-based architecture trained on an efficient encoding of the LOS, which can provably approximate a broad class of existing techniques for both tasks. Empirically, LOS-Net achieves superior performance across diverse benchmarks and LLMs, while maintaining extremely low detection latency. Furthermore, it demonstrates promising transfer capabilities across datasets and LLMs.

Beyond Next Token Probabilities: Learnable, Fast Detection of Hallucinations and Data Contamination on LLM Output Distributions

Large language models (LLMs) often generate hallucinations in knowledge-intensive QA due to parametric knowledge limitations. While existing methods like KG-CoT improve reliability by integrating knowledge graph (KG) paths, they suffer from rigid hop-count selection (solely question-driven) and underutilization of reasoning paths (lack of guidance). To address this, we propose RFKG-CoT: First, it replaces the rigid hop-count selector with a relation-driven adaptive hop-count selector that dynamically adjusts reasoning steps by activating KG relations (e.g., 1-hop for direct ''brother" relations, 2-hop for indirect ''father-son" chains), formalized via a relation mask. Second, it introduces a few-shot in-context learning path guidance mechanism with CoT (think) that constructs examples in a ''question-paths-answer" format to enhance LLMs' ability to understand reasoning paths. Experiments on four KGQA benchmarks show RFKG-CoT improves accuracy by up to 14.7 pp (Llama2-7B on WebQSP) over KG-CoT. Ablations confirm the hop-count selector and the path prompt are complementary,
jointly transforming KG evidence into more faithful answers.

RFKG-CoT: Relation-Driven Adaptive Hop-count Selection and Few-Shot Path Guidance for Knowledge-Aware QA

Dynamic Bayesian networks (DBNs) are compact graphical representations used to model probabilistic systems where interdependent random variables and their distributions evolve over time. In this paper, we study the verification of the evolution of conditional-independence (CI) propositions against temporal logic specifications. To this end, we consider two specification formalisms over CI propositions: linear temporal logic (LTL), and non-deterministic Büchi automata (NBAs). 
This problem has two variants. Stochastic CI properties take the given concrete probability distributions into account, while structural CI properties are viewed purely in terms of the graphical structure of the DBN. We show that deciding whether a stochastic CI proposition eventually holds is at least as hard as the Skolem problem for linear recurrence sequences, which is a long-standing open problem in number theory. On the other hand, we show that verifying the evolution of structural CI propositions against LTL and NBA specifications is in PSPACE, and is hard for both NP and coNP. We also identify natural restrictions on the graphical structure of the DBN that make the verification of structural CI properties tractable.

Temporal Properties of Conditional Independence in Dynamic Bayesian Networks

Glitch tokens—inputs that trigger unpredictable or anomalous behavior in Large Language Models (LLMs)—pose significant challenges to model reliability and safety. Existing detection methods primarily rely on heuristic embedding patterns or statistical anomalies within internal representations, limiting their generalizability across different model architectures and potentially missing anomalies that deviate from observed patterns.
We introduce GlitchMiner, an behavior-driven framework designed to identify glitch tokens by maximizing predictive entropy. Leveraging a gradient-guided local search strategy, GlitchMiner efficiently explores the discrete token space without relying on model-specific heuristics or large-batch sampling.
Extensive experiments across ten LLMs from five major model families demonstrate that GlitchMiner consistently outperforms existing approaches in detection accuracy and query efficiency, providing a generalizable and scalable solution for effective glitch token discovery. Code is
available at https://github.com/wooozihui/GlitchMiner.

GlitchMiner: Mining Glitch Tokens in Large Language Models via Gradient-based Discrete Optimization

Catastrophic forgetting is a longstanding challenge in continual learning, where models lose knowledge from earlier tasks when learning new ones. While various mitigation strategies have been proposed for Multi-Layer Perceptrons (MLPs), recent architectural advances like Kolmogorov-Arnold Networks (KANs) have been suggested to offer intrinsic resistance to forgetting by leveraging localized spline-based activations. However, the practical behavior of KANs under continual learning remains unclear, and their limitations are not well understood. To address this, we present a comprehensive study of catastrophic forgetting in KANs and develop a theoretical framework that links forgetting to activation support overlap and intrinsic data dimension. We validate these analyses through systematic experiments on synthetic and vision tasks, measuring forgetting dynamics under varying model configurations and data complexity. Further, we introduce KAN-LoRA, a novel adapter design for parameter-efficient continual fine-tuning of language models, and evaluate its effectiveness in knowledge editing tasks. Our findings reveal that while KANs exhibit promising retention in low-dimensional algorithmic settings, they remain vulnerable to forgetting in high-dimensional domains such as image classification and language modeling. These results advance the understanding of KANs’ strengths and limitations, offering practical insights for continual learning system design.

Catastrophic Forgetting in Kolmogorov-Arnold Networks

One of the significant challenges to generating value-aligned behavior is to not only account for the specified user objectives but also any implicit or unspecified user requirements. The existence of such implicit requirements could be particularly common in settings where the user's understanding of the task model may differ from the agent's estimate of the model. Under this scenario, the user may incorrectly expect some agent behavior to be inevitable or guaranteed. This paper addresses such expectation mismatch in the presence of differing models by capturing the possibility of unspecified user subgoal in the context of a task captured as a Markov Decision Process (MDP) and querying for it as required. Our method identifies bottleneck states and uses them as candidates for potential implicit subgoals. We then introduce a querying strategy that will generate the minimal number of queries required to identify a policy guaranteed to achieve the underlying goal. Our empirical evaluations demonstrate the effectiveness of our approach in inferring and achieving unstated goals across various tasks.

Inferring Implicit Goals Across Differing Task Models

Estimating the global Lipschitz constant of neural networks is crucial for understanding and improving their robustness and generalization capabilities. However, precise calculations are NP-hard, and current semidefinite programming (SDP) methods face challenges such as high memory usage and slow processing speeds. In this paper, we propose HiQ-Lip, a hybrid quantum-classical hierarchical method that leverages Coherent Ising Machines (CIMs) to estimate the global Lipschitz constant. 
We tackle the estimation by converting it into a Quadratic Unconstrained Binary Optimization (QUBO) problem and implement a multilevel graph coarsening and refinement strategy to adapt to the constraints of contemporary quantum hardware. 
Our experimental evaluations on fully connected neural networks demonstrate that HiQ-Lip not only provides estimates comparable to state-of-the-art methods but also significantly accelerates the computation process. 
In specific tests involving two-layer neural networks with 256 hidden neurons, HiQ-Lip doubles the solving speed and offers more accurate upper bounds than the existing best method, LiPopt.
These findings highlight the promising utility of small-scale quantum devices in advancing the estimation of neural network robustness.

HiQ-Lip: A Hierarchical Quantum-Classical Method for Global Lipschitz Constant Estimation of ReLU Networks

While there has been significant progress to use simulated data to learn robotic manipulation of rigid objects, applying its success to deformable objects has been hindered by the lack of both deformable object models and realistic non-rigid body simulators. In this paper, we present \emph{Real Garment Benchmark} (RGBench), a comprehensive benchmark for robotic manipulation of garments. It features a diverse set of over 6000 garment mesh models, a new high-performance simulator, and a comprehensive protocol to evaluate garment simulation quality with carefully measured real garment dynamics. Our experiments demonstrate that our simulator outperforms currently available cloth simulators by a large margin, reducing simulation error by 20\% while maintaining a speed of 3 times faster. We will publicly release RGBench to accelerate future research in robotic garment manipulation.

Real Garment Benchmark (RGBench): A Comprehensive Benchmark for Robotic Garment Manipulation Featuring a High-Fidelity Scalable Simulator

In agent theory, epistemic trust is used to infer beliefs, for example by filtering out the information the agent receives from untrustworthy agents. Moreover, trust itself can be inferred from other information. We introduce a simple information filtering architecture that clearly distinguishes the relation between the two kinds of inference. Moreover, we provide a logical analysis of the architecture, based on a new family of input/output logics, and we explore information filtering and belief manipulation within this formal framework. Our key finding is that due to this architecture, some of the logical rules are redundant with respect to information-filtering mechanisms and some other logical rules are redundant with respect to belief manipulation.

A Logical Analysis of an Information Filtering Architecture Based on Epistemic Trust Inference

This paper presents the Min-Cut Bayesian Network Consensus (MCBNC) algorithm, a greedy method for structural consensus of Bayesian Networks (BNs), with applications in federated learning and model aggregation. MCBNC prunes weak edges from an initial unrestricted fusion using a structural score based on min-cut analysis, integrated into a modified Backward Equivalence Search (BES) phase of the Greedy Equivalence Search (GES) algorithm. The score quantifies edge support across input networks and is computed using max-flow. Unlike methods with fixed treewidth bounds, MCBNC introduces a pruning threshold $\theta$ that can be selected post hoc using only structural information. Experiments on real-world BNs show that MCBNC yields sparser, more accurate consensus structures than both canonical fusion and the input networks. The method is scalable, data-agnostic, and well-suited for distributed or federated structural learning of BNs or causal discovery.

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