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molecule optimization

10 papers

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Co-occurring keywords · papers mentioning both

large language model (4) graph neural network (4) drug discovery (2) generative model (2) instruction tuning (2) adversarial training (2) motor primitive (1) molecular sampling (1) computational chemistry (1) molecule sampling (1)

Papers

A Survey of Large Language Models for Text-Guided Molecular Discovery: From Molecule Generation to Optimization ACL 2026 GeLLM³O: Generalizing Large Language Models for Multi-property Molecule Optimization ACL 2025 Large Language Models for Controllable Multi-property Multi-objective Molecule Optimization EMNLP 2025 Searching for Optimal Solutions with LLMs via Bayesian Optimization ICLR 2025 GPMO: Gradient Perturbation-Based Contrastive Learning for Molecule Optimization IJCAI 2023 Differentiable Scaffolding Tree for Molecule Optimization ICLR 2022 MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization AAAI 2021 Molecule Optimization by Explainable Evolution ICLR 2021 CORE: Automatic Molecule Optimization Using Copy & Refine Strategy AAAI 2020 Learning Multimodal Graph-to-Graph Translation for Molecule Optimization ICLR 2019