"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 2025arXiv:2501.19342

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

Alexandru Dumitrescu, Dani Korpela, Markus Heinonen et al.

ICLR 2025arXiv:2402.15864
6
citations

Generative Flows on Synthetic Pathway for Drug Design

Seonghwan Seo, Minsu Kim, Tony Shen et al.

ICLR 2025arXiv:2410.04542
17
citations

MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights

Jingjing Hu, Dan Guo, Zhan Si et al.

AAAI 2025paperarXiv:2412.16483
6
citations

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

Piotr Gaiński, Oussama Boussif, Andrei Rekesh et al.

NEURIPS 2025arXiv:2506.19865
4
citations

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

Haowei Lin, Shanda Li, Haotian Ye et al.

ICLR 2025arXiv:2501.14216
2
citations