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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
AceWGS: An LLM-Aided Framework to Accelerate Catalyst Des...
Joyjit Chattoraj, Brahim Hamadicharef, Teo Shi Chang, Yingzhi Ze · 2025-02-07 · via cs.CL updates on arXiv.org

While the Water-Gas Shift (WGS) reaction plays a crucial role in hydrogen production for fuel cells, finding suitable catalysts to achieve high yields for low-temperature WGS reactions remains a persistent challenge. Artificial Intelligence (AI) has shown promise in accelerating catalyst design by exploring vast candidate spaces, however, two key gaps limit its effectiveness. First, AI models primarily train on numerical data, which fail to capture essential text-based information, such as catalyst synthesis methods. Second, the cross-disciplinary nature of catalyst design requires seamless collaboration between AI, theory, experiments, and numerical simulations, often leading to communication barriers. To address these gaps, we present AceWGS, a Large Language Models (LLMs)-aided framework to streamline WGS catalyst design. AceWGS interacts with researchers through natural language, answering queries based on four features: (i) answering general queries, (ii) extracting information about the database comprising WGS-related journal articles, (iii) comprehending the context described in these articles, and (iv) identifying catalyst candidates using our proposed AI inverse model. We presented a practical case study demonstrating how AceWGS can accelerate the catalyst design process. AceWGS, built with open-source tools, offers an adjustable framework that researchers can readily adapt for a range of AI-accelerated catalyst design applications, supporting seamless integration across cross-disciplinary studies.