Towards equilibrium molecular conformation generation with GFlowNets

Towards equilibrium molecular conformation generation with GFlowNets

20 October 2023

Alexandra Volokhova

Michal Koziarski

Alex Hernández-García

Alán Aspuru-Guzik

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Papers citing "Towards equilibrium molecular conformation generation with GFlowNets"

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Title
BSL: A Unified and Generalizable Multitask Learning Platform for Virtual Drug Discovery from Design to Synthesis Kun Li Zhennan Wu Yida Xiong Hongzhi Zhang Longtao Hu ... Junqi Zeng Wenjie Wu Mukun Chen Jiameng Chen Wenbin Hu 80 0 0 02 Aug 2025
Adaptive Destruction Processes for Diffusion Samplers Timofei Gritsaev Nikita Morozov Kirill Tamogashev D. Tiapkin S. Samsonov A. Naumov Dmitry Vetrov Nikolay Malkin 223 3 0 02 Jun 2025
On scalable and efficient training of diffusion samplers Minkyu Kim Kiyoung Seong Dongyeop Woo SungSoo Ahn Minsu Kim DiffM 300 5 0 26 May 2025
From discrete-time policies to continuous-time diffusion samplers: Asymptotic equivalences and faster training Julius Berner Lorenz Richter Marcin Sendera Jarrid Rector-Brooks Nikolay Malkin OffRL 340 14 0 10 Jan 2025
MetaGFN: Exploring Distant Modes with Adapted Metadynamics for Continuous GFlowNets Dominic Phillips F. Cipcigan 272 6 0 28 Aug 2024
Cell Morphology-Guided Small Molecule Generation with GFlowNets Stephen Zhewen Lu Ziqing Lu Ehsan Hajiramezanali Tommaso Biancalani Yoshua Bengio Gabriele Scalia Michał Koziarski 189 7 0 09 Aug 2024
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 292 9 0 26 Jun 2024
RGFN: Synthesizable Molecular Generation Using GFlowNets Michal Koziarski Andrei Rekesh Dmytro Shevchuk A. V. D. Sloot Piotr Gaiñski Yoshua Bengio Cheng-Hao Liu Mike Tyers Robert A. Batey 199 31 0 01 Jun 2024
Towards DNA-Encoded Library Generation with GFlowNets Michal Koziarski Mohammed Abukalam Vedant Shah Louis Vaillancourt Doris Alexandra Schuetz Moksh Jain A. V. D. Sloot Mathieu Bourgey A. Marinier Yoshua Bengio 156 6 0 15 Apr 2024
Dynamic Backtracking in GFlowNets: Enhancing Decision Steps with Reward-Dependent Adjustment Mechanisms Shuai Guo Jielei Chu Lei Zhu Zhaoyu Li Tianrui Li AI4CE 313 2 0 08 Apr 2024
MolBind: Multimodal Alignment of Language, Molecules, and Proteins Teng Xiao Chao Cui Huaisheng Zhu V. Honavar AI4CE 252 9 0 13 Mar 2024