2024 "molecular design" Papers

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Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design

Leo Klarner, Tim G. J. Rudner, Garrett Morris et al.

ICML 2024poster

Joint Composite Latent Space Bayesian Optimization

Natalie Maus, Zhiyuan Jerry Lin, Maximilian Balandat et al.

ICML 2024poster

LLM and Simulation as Bilevel Optimizers: A New Paradigm to Advance Physical Scientific Discovery

Pingchuan Ma, Johnson Tsun-Hsuan Wang, Minghao Guo et al.

ICML 2024poster