molecular optimization

Expert-Inspired Multi-Agent Coordination for Multi-Objective Molecular Optimization AAAI 2026 GP-MoLFormer-Sim: Test Time Molecular Optimization Through Contextual Similarity Guidance AAAI 2026 MolMem: Memory-Augmented Agentic Reinforcement Learning for Sample-Efficient Molecular Optimization ACL 2026 AgentDrug: Utilizing Large Language Models in an Agentic Workflow for Zero-Shot Molecular Optimization EMNLP 2025 Discrete Diffusion Schrödinger Bridge Matching for Graph Transformation ICLR 2025 LICO: Large Language Models for In-Context Molecular Optimization ICLR 2025 Machine Learning Driven Optimization of Fe-Based TMCs for Photodynamic Therapy IJCAI 2025 MT-Mol: Multi Agent System with Tool-based Reasoning for Molecular Optimization EMNLP 2025 DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization ICLR 2024 Dynamic Many-Objective Molecular Optimization: Unfolding Complexity with Objective Decomposition and Progressive Optimization IJCAI 2024 Genetic-guided GFlowNets for Sample Efficient Molecular Optimization NeurIPS 2024 Molecular Optimization Model with Patentability Constraint AAAI 2024 Navigating Chemical Space with Latent Flows NeurIPS 2024 Biases in Evaluation of Molecular Optimization Methods and Bias Reduction Strategies ICML 2023 Sample-efficient Multi-objective Molecular Optimization with GFlowNets NeurIPS 2023 Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization NeurIPS 2022 Guiding Deep Molecular Optimization with Genetic Exploration NeurIPS 2020 Reinforced Molecular Optimization with Neighborhood-Controlled Grammars NeurIPS 2020 Molecular Hypergraph Grammar with Its Application to Molecular Optimization ICML 2019