2025 "molecule generation" Papers

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DMol: A Highly Efficient and Chemical Motif-Preserving Molecule Generation Platform

Peizhi Niu, Yu-Hsiang Wang, Vishal Rana et al.

NEURIPS 2025posterarXiv:2504.06312

Fast Direct: Query-Efficient Online Black-box Guidance for Diffusion-model Target Generation

Kim Yong Tan, YUEMING LYU, Ivor Tsang et al.

ICLR 2025posterarXiv:2502.01692

Learning Diffusion Models with Flexible Representation Guidance

Chenyu Wang, Cai Zhou, Sharut Gupta et al.

NEURIPS 2025posterarXiv:2507.08980

MAGNet: Motif-Agnostic Generation of Molecules from Scaffolds

Leon Hetzel, Johanna Sommer, Bastian Rieck et al.

ICLR 2025poster

Reframing Structure-Based Drug Design Model Evaluation via Metrics Correlated to Practical Needs

Bowen Gao, Haichuan Tan, Yanwen Huang et al.

ICLR 2025poster

The Superposition of Diffusion Models Using the Itô Density Estimator

Marta Skreta, Lazar Atanackovic, Joey Bose et al.

ICLR 2025posterarXiv:2412.17762