Capsule networks for low-data transfer learning. - Andrew Gritsevskiy; Maksym Korablyov (CoRR, 2018)

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)

Flow Network based Generative Models for Non-Iterative Diverse Candidate Generation. - Emmanuel Bengio; Moksh Jain; Maksym Korablyov; Doina Precup; Yoshua Bengio (NeurIPS, 2021)

Properties of Minimizing Entropy. - Xu Ji; Lena Nehale-Ezzine; Maksym Korablyov (CoRR, 2021)

RECOVER: sequential model optimization platform for combination drug repurposing identifies novel synergistic compounds in vitro. - Paul Bertin; Jarrid Rector-Brooks; Deepak Sharma; Thomas Gaudelet; Andrew Anighoro; Torsten Gross; Francisco Martinez-Pena; Eileen L. Tang; Suraj M. S; Cristian Regep; Jeremy B. R. Hayter; Maksym Korablyov; et al. (CoRR, 2022)

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)

Learning GFlowNets From Partial Episodes For Improved Convergence And Stability. - Kanika Madan; Jarrid Rector-Brooks; Maksym Korablyov; Emmanuel Bengio; Moksh Jain; Andrei Cristian Nica; Tom Bosc; Yoshua Bengio; Nikolay Malkin (ICML, 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)

DEUP: Direct Epistemic Uncertainty Prediction. - Salem Lahlou; Moksh Jain; Hadi Nekoei; Victor Butoi; Paul Bertin; Jarrid Rector-Brooks; Maksym Korablyov; Yoshua Bengio (Trans. Mach. Learn. Res., 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)

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)