"molecule generation" Papers
13 papers found
Conference
DMol: A Highly Efficient and Chemical Motif-Preserving Molecule Generation Platform
Peizhi Niu, Yu-Hsiang Wang, Vishal Rana et al.
NEURIPS 2025arXiv:2504.06312
1
citations
Fast Direct: Query-Efficient Online Black-box Guidance for Diffusion-model Target Generation
Kim Yong Tan, YUEMING LYU, Ivor Tsang et al.
ICLR 2025arXiv:2502.01692
3
citations
Learning Diffusion Models with Flexible Representation Guidance
Chenyu Wang, Cai Zhou, Sharut Gupta et al.
NEURIPS 2025arXiv:2507.08980
5
citations
MAGNet: Motif-Agnostic Generation of Molecules from Scaffolds
Leon Hetzel, Johanna Sommer, Bastian Rieck et al.
ICLR 2025
2
citations
Reframing Structure-Based Drug Design Model Evaluation via Metrics Correlated to Practical Needs
Bowen Gao, Haichuan Tan, Yanwen Huang et al.
ICLR 2025
Text2Data: Low-Resource Data Generation with Textual Control
Shiyu Wang, Yihao Feng, Tian Lan et al.
AAAI 2025paperarXiv:2402.10941
The Superposition of Diffusion Models Using the Itô Density Estimator
Marta Skreta, Lazar Atanackovic, Joey Bose et al.
ICLR 2025arXiv:2412.17762
28
citations
D-Flow: Differentiating through Flows for Controlled Generation
Heli Ben-Hamu, Omri Puny, Itai Gat et al.
ICML 2024arXiv:2402.14017
75
citations
Entropy-Reinforced Planning with Large Language Models for Drug Discovery
Xuefeng Liu, Chih-chan Tien, Peng Ding et al.
ICML 2024arXiv:2406.07025
7
citations
Feedback Efficient Online Fine-Tuning of Diffusion Models
Masatoshi Uehara, Yulai Zhao, Kevin Black et al.
ICML 2024arXiv:2402.16359
44
citations
Graph Generation with Diffusion Mixture
Jaehyeong Jo, Dongki Kim, Sung Ju Hwang
ICML 2024arXiv:2302.03596
39
citations
Projecting Molecules into Synthesizable Chemical Spaces
Shitong Luo, Wenhao Gao, Zuofan Wu et al.
ICML 2024arXiv:2406.04628
22
citations
Representing Molecules as Random Walks Over Interpretable Grammars
Michael Sun, Minghao Guo, Weize Yuan et al.
ICML 2024spotlightarXiv:2403.08147
6
citations