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chemical space exploration

6 papers

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Co-occurring keywords · papers mentioning both

molecular generation (3) molecule generation (3) drug discovery (3) molecular property optimization (1) property prediction (1) score-based model (1) inverse molecular design (1) genetic algorithm (1) out-of-distribution generation (1) parallel implementation (1)

Papers

LIDDIA: Language-based Intelligent Drug Discovery Agent EMNLP 2025 Navigating Chemical Space with Latent Flows NeurIPS 2024 Exploring Chemical Space with Score-based Out-of-distribution Generation ICML 2023 Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design NeurIPS 2023 Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space ICLR 2020 Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space ICML 2017