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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
A Reinforcement Learning-Driven Transformer GAN for Molec...
Chen Li, Huidong Tang, Ye Zhu, Yoshihiro Yamanishi · 2025-03-17 · via cs.CL updates on arXiv.org

Generating molecules with desired chemical properties presents a critical challenge in fields such as chemical synthesis and drug discovery. Recent advancements in artificial intelligence (AI) and deep learning have significantly contributed to data-driven molecular generation. However, challenges persist due to the inherent sensitivity of simplified molecular input line entry system (SMILES) representations and the difficulties in applying generative adversarial networks (GANs) to discrete data. This study introduces RL-MolGAN, a novel Transformer-based discrete GAN framework designed to address these challenges. Unlike traditional Transformer architectures, RL-MolGAN utilizes a first-decoder-then-encoder structure, facilitating the generation of drug-like molecules from both $de~novo$ and scaffold-based designs. In addition, RL-MolGAN integrates reinforcement learning (RL) and Monte Carlo tree search (MCTS) techniques to enhance the stability of GAN training and optimize the chemical properties of the generated molecules. To further improve the model's performance, RL-MolWGAN, an extension of RL-MolGAN, incorporates Wasserstein distance and mini-batch discrimination, which together enhance the stability of the GAN. Experimental results on two widely used molecular datasets, QM9 and ZINC, validate the effectiveness of our models in generating high-quality molecular structures with diverse and desirable chemical properties.