molecular optimization

15 papers

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Co-occurring keywords

drug discovery (118) molecular generation (77) genetic algorithm (108) sample efficiency (469) multi-objective optimization (357) generative model (2889) latent space (853) drug design (28) molecular design (26) molecule generation (55)

Papers

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

Machine Learning Driven Optimization of Fe-Based TMCs for Photodynamic Therapy IJCAI 2025

AgentDrug: Utilizing Large Language Models in an Agentic Workflow for Zero-Shot Molecular Optimization EMNLP 2025

MT-Mol: Multi Agent System with Tool-based Reasoning for Molecular Optimization EMNLP 2025

Molecular Optimization Model with Patentability Constraint AAAI 2024

Navigating Chemical Space with Latent Flows NIPS 2024

Dynamic Many-Objective Molecular Optimization: Unfolding Complexity with Objective Decomposition and Progressive Optimization IJCAI 2024

Genetic-guided GFlowNets for Sample Efficient Molecular Optimization NIPS 2024

Sample-efficient Multi-objective Molecular Optimization with GFlowNets NIPS 2023

Biases in Evaluation of Molecular Optimization Methods and Bias Reduction Strategies ICML 2023

Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization NIPS 2022

Guiding Deep Molecular Optimization with Genetic Exploration NIPS 2020

Reinforced Molecular Optimization with Neighborhood-Controlled Grammars NIPS 2020

Molecular Hypergraph Grammar with Its Application to Molecular Optimization ICML 2019