"molecular design" Papers

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Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization

Natalie Maus, Kyurae Kim, Yimeng Zeng et al.

NEURIPS 2025arXiv:2501.19342

TFG-Flow: Training-free Guidance in Multimodal Generative Flow

Haowei Lin, Shanda Li, Haotian Ye et al.

ICLR 2025arXiv:2501.14216
2
citations

Training a Scientific Reasoning Model for Chemistry

Siddharth Narayanan, James Braza, Ryan-Rhys Griffiths et al.

NEURIPS 2025arXiv:2506.17238
26
citations

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

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

ICML 2024arXiv:2407.11942
15
citations

Joint Composite Latent Space Bayesian Optimization

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

ICML 2024arXiv:2311.02213
3
citations

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 2024arXiv:2405.09783
67
citations