conftrace_

chemical space exploration

5 papers

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Co-occurring keywords

molecular generation (78) drug discovery (119) molecule generation (58) molecular property optimization (1) property prediction (38) score-based model (29) inverse molecular design (3) out-of-distribution generation (3) parallel implementation (5) high-throughput virtual screening (1)

Papers

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