RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design. - Cheng-Hao Liu; Maksym Korablyov; Stanislaw Jastrzebski; Pawel Wlodarczyk-Pruszynski; Yoshua Bengio; Marwin H. S. Segler (CoRR, 2020)

RetroGNN: Fast Estimation of Synthesizability for Virtual Screening and De Novo Design by Learning from Slow Retrosynthesis Software. - Cheng-Hao Liu; Maksym Korablyov; Stanislaw Jastrzebski; Pawel Wlodarczyk-Pruszynski; Yoshua Bengio; Marwin H. S. Segler (J. Chem. Inf. Model., 2022)

GFlowNets for AI-Driven Scientific Discovery. - Moksh Jain; Tristan Deleu; Jason S. Hartford; Cheng-Hao Liu; Alex Hernández-García; Yoshua Bengio (CoRR, 2023)

Thompson sampling for improved exploration in GFlowNets. - Jarrid Rector-Brooks; Kanika Madan; Moksh Jain; Maksym Korablyov; Cheng-Hao Liu; Sarath Chandar; Nikolay Malkin; Yoshua Bengio (CoRR, 2023)

Towards equilibrium molecular conformation generation with GFlowNets. - Alexandra Volokhova; Michal Koziarski; Alex Hernández-García; Cheng-Hao Liu; Santiago Miret; Pablo Lemos; Luca A. Thiede; Zichao Yan; Alán Aspuru-Guzik; Yoshua Bengio (CoRR, 2023)

SE(3)-Stochastic Flow Matching for Protein Backbone Generation. - Avishek Joey Bose; Tara Akhound-Sadegh; Guillaume Huguet; Kilian Fatras; Jarrid Rector-Brooks; Cheng-Hao Liu; Andrei Cristian Nica; Maksym Korablyov; Michael M. Bronstein; Alexander Tong 001 (ICLR, 2024)

Diffusion Generative Flow Samplers: Improving learning signals through partial trajectory optimization. - Dinghuai Zhang; Ricky T. Q. Chen; Cheng-Hao Liu; Aaron C. Courville; Yoshua Bengio (ICLR, 2024)

Iterated Denoising Energy Matching for Sampling from Boltzmann Densities. - Tara Akhound-Sadegh; Jarrid Rector-Brooks; Avishek Joey Bose; Sarthak Mittal; Pablo Lemos; Cheng-Hao Liu; Marcin Sendera; Siamak Ravanbakhsh; Gauthier Gidel; Yoshua Bengio; Nikolay Malkin; Alexander Tong 001 (ICML, 2024)

Sequence-Augmented SE(3)-Flow Matching For Conditional Protein Generation. - Guillaume Huguet; James Vuckovic; Kilian Fatras; Eric Thibodeau-Laufer; Pablo Lemos; Riashat Islam; Cheng-Hao Liu; Jarrid Rector-Brooks; Tara Akhound-Sadegh; Michael M. Bronstein; Alexander Tong 001; Avishek Joey Bose (NeurIPS, 2024)

RGFN: Synthesizable Molecular Generation Using GFlowNets. - Michal Koziarski; Andrei Rekesh; Dmytro Shevchuk; Almer van der Sloot; Piotr Gainski; Yoshua Bengio; Cheng-Hao Liu; Mike Tyers; Robert A. Batey (NeurIPS, 2024)

Generative Active Learning for the Search of Small-molecule Protein Binders. - Maksym Korablyov; Cheng-Hao Liu; Moksh Jain; Almer M. van der Sloot; Eric Jolicoeur; Edward Ruediger; Andrei Cristian Nica; Emmanuel Bengio; Kostiantyn Lapchevskyi; Daniel St-Cyr; Doris Alexandra Schuetz; Victor Ion Butoi; et al. (CoRR, 2024)

Sequence-Augmented SE(3)-Flow Matching For Conditional Protein Backbone Generation. - Guillaume Huguet; James Vuckovic; Kilian Fatras; Eric Thibodeau-Laufer; Pablo Lemos; Riashat Islam; Cheng-Hao Liu; Jarrid Rector-Brooks; Tara Akhound-Sadegh; Michael M. Bronstein; Alexander Tong 001; Avishek Joey Bose (CoRR, 2024)

Bifurcated Generative Flow Networks. - Chunhui Li; Cheng-Hao Liu; Dianbo Liu; Qingpeng Cai 001; Ling Pan (CoRR, 2024)

Steering Masked Discrete Diffusion Models via Discrete Denoising Posterior Prediction. - Jarrid Rector-Brooks; Mohsin Hasan; Zhangzhi Peng; Zachary Quinn; Cheng-Hao Liu; Sarthak Mittal; Nouha Dziri; Michael M. Bronstein; Yoshua Bengio; Pranam Chatterjee; Alexander Tong 001; Avishek Joey Bose (CoRR, 2024)

Multi-Fidelity Active Learning with GFlowNets. - Alex Hernández-García; Nikita Saxena; Moksh Jain; Cheng-Hao Liu; Yoshua Bengio (Trans. Mach. Learn. Res., 2024)

Flow Factorization for Efficient Generative Flow Networks. - Jiashun Liu; Chunhui Li; Cheng-Hao Liu; Dianbo Liu; Qingpeng Cai 001; Ling Pan (AAAI, 2025)

Steering Masked Discrete Diffusion Models via Discrete Denoising Posterior Prediction. - Jarrid Rector-Brooks; Mohsin Hasan; Zhangzhi Peng; Cheng-Hao Liu; Sarthak Mittal; Nouha Dziri; Michael M. Bronstein; Pranam Chatterjee; Alexander Tong 001; Joey Bose (ICLR, 2025)

Generating π-Functional Molecules Using STGG+ with Active Learning. - Alexia Jolicoeur-Martineau; Yan Zhang; Boris Knyazev 001; Aristide Baratin; Cheng-Hao Liu (CoRR, 2025)

SynCoGen: Synthesizable 3D Molecule Generation via Joint Reaction and Coordinate Modeling. - Andrei Rekesh; Miruna T. Cretu; Dmytro Shevchuk; Vignesh Ram Somnath; Pietro Liò; Robert A. Batey; Mike Tyers; Michal Koziarski; Cheng-Hao Liu (CoRR, 2025)