"drug 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 2025posterarXiv:2501.19342

E(3)-equivariant models cannot learn chirality: Field-based molecular generation

Alexandru Dumitrescu, Dani Korpela, Markus Heinonen et al.

ICLR 2025posterarXiv:2402.15864
5
citations

Generative Flows on Synthetic Pathway for Drug Design

Seonghwan Seo, Minsu Kim, Tony Shen et al.

ICLR 2025posterarXiv:2410.04542
16
citations

Scalable and Cost-Efficient de Novo Template-Based Molecular Generation

Piotr Gaiński, Oussama Boussif, Andrei Rekesh et al.

NEURIPS 2025posterarXiv:2506.19865
3
citations

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

Haowei Lin, Shanda Li, Haotian Ye et al.

ICLR 2025posterarXiv:2501.14216
2
citations