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molecular design

35 papers

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generative model (7) reinforcement learning (6) drug discovery (5) molecular generation (4) graph neural network (4) molecule generation (3) property prediction (3) genetic algorithm (3) drug design (3) multi-objective optimization (3)

Papers

Reinforced Genetic Algorithm for Structure-based Drug Design NeurIPS 2022 Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization NeurIPS 2022 Practical Massively Parallel Monte-Carlo Tree Search Applied to Molecular Design ICLR 2021 Symmetry-Aware Actor-Critic for 3D Molecular Design ICLR 2021 Towards understanding retrosynthesis by energy-based models NeurIPS 2021 ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations AISTATS 2020 Goal-directed Generation of Discrete Structures with Conditional Generative Models NeurIPS 2020 Guiding Deep Molecular Optimization with Genetic Exploration NeurIPS 2020 Improving Molecular Design by Stochastic Iterative Target Augmentation ICML 2020 Reinforcement Learning for Molecular Design Guided by Quantum Mechanics ICML 2020