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cs.CL updates on arXiv.org

Playing Along: Learning a Double-Agent Defender for Belief Steering via Theory of Mind RPA-Check: A Multi-Stage Automated Framework for Evaluating Dynamic LLM-based Role-Playing Agents A Triadic Suffix Tokenization Scheme for Numerical Reasoning Hidden Measurement Error in LLM Pipelines Distorts Annotation, Evaluation, and Benchmarking Synthius-Mem: Brain-Inspired Hallucination-Resistant Persona Memory Achieving 94.4% Memory Accuracy and 99.6% Adversarial Robustness on LoCoMo Time is Not a Label: Continuous Phase Rotation for Temporal Knowledge Graphs and Agentic Memory NovBench: Evaluating Large Language Models on Academic Paper Novelty Assessment Policy Split: Incentivizing Dual-Mode Exploration in LLM Reinforcement with Dual-Mode Entropy Regularization METER: Evaluating Multi-Level Contextual Causal Reasoning in Large Language Models Think Before you Write: QA-Guided Reasoning for Character Descriptions in Books METRO: Towards Strategy Induction from Expert Dialogue Transcripts for Non-collaborative Dialogues Retrieval as Generation: A Unified Framework with Self-Triggered Information Planning Do LLMs Know Tool Irrelevance? Demystifying Structural Alignment Bias in Tool Invocations Enhancing Multimodal Large Language Models for Ancient Chinese Character Evolution Analysis via Glyph-Driven Fine-Tuning Polyglot Teachers: Evaluating Language Models for Multilingual Synthetic Data Generation Exploring Knowledge Conflicts for Faithful LLM Reasoning: Benchmark and Method CocoaBench: Evaluating Unified Digital Agents in the Wild MathAgent: Adversarial Evolution of Constraint Graphs for Mathematical Reasoning Data Synthesis Evaluating Memory Capability in Continuous Lifelog Scenario How Robust Are Large Language Models for Clinical Numeracy? An Empirical Study on Numerical Reasoning Abilities in Clinical Contexts Efficient Training for Cross-lingual Speech Language Models Shared Emotion Geometry Across Small Language Models: A Cross-Architecture Study of Representation, Behavior, and Methodological Confounds A Systematic Analysis of the Impact of Persona Steering on LLM Capabilities Uncertainty-Aware Web-Conditioned Scientific Fact-Checking When Valid Signals Fail: Regime Boundaries Between LLM Features and RL Trading Policies When Verification Fails: How Compositionally Infeasible Claims Escape Rejection Mem$^2$Evolve: Towards Self-Evolving Agents via Co-Evolutionary Capability Expansion and Experience Distillation AOP-Smart: A RAG-Enhanced Large Language Model Framework for Adverse Outcome Pathway Analysis OccuBench: Evaluating AI Agents on Real-World Professional Tasks via Language Environment Simulation Advancing Polish Language Modeling through Tokenizer Optimization in the Bielik v3 7B and 11B Series
A Padding Method for Enhanced Encoding of Inorganic Struc...
Thang Dang, Haderbache Amir, Tzanakakis Alexandros, Yoshimoto Yu · 2026-05-29 · via cs.CL updates on arXiv.org

Designing novel inorganic materials through generative models remains an important challenge for material science, driven by the complexity and diversity of inorganic structures across expansive chemical compositions and structural landscape. The vast combinatorial space of inorganic compounds demands innovative, AI-driven approaches to overcome limitations in generative accuracy and efficiency. To address this, we introduce a novel method that redefines the encoding and generation of inorganic materials by utilizing domain-specific symmetry-aware representation. Our approach not only refines the representation of intricate inorganic structures but also contributes to the field of material discovery by enhancing the precision and stability of generated candidates. Central to our methodology is a novel padding technique that exploits crystal symmetry information to enhance the encoding process. By integrating Wyckoff position length-aware padding into an encoder architecture, we achieve a more robust informed representation of inorganic materials. This symmetry-driven enhancement improves deep learning models to generate stable, previously unexplored inorganic structures with superior accuracy and computational efficiency. Furthermore, we introduce an end-to-end system that leverages the machine learning potential models to seamlessly generate novel, even those unseen in the training data, and stable inorganic materials from initial data to validated output. This pipeline integrates advanced generative models with stability analysis, marking a significant leap forward in the automated exploration and design of next-generation inorganic materials. Our method improved reconstruction accuracy 5.3% in proton conductor data, and generated 63.5% more novel stable inorganic material to baseline model on the perov-5 dataset.