| Flow network based generative models for non-iterative diverse candidate generation E Bengio, M Jain, M Korablyov, D Precup, Y Bengio Advances in Neural Information Processing Systems 34, 27381-27394, 2021 | 240 | 2021 |
| Deup: Direct epistemic uncertainty prediction S Lahlou, M Jain, H Nekoei, VI Butoi, P Bertin, J Rector-Brooks, ... arXiv preprint arXiv:2102.08501, 2021 | 92 | 2021 |
| Learning gflownets from partial episodes for improved convergence and stability K Madan, J Rector-Brooks, M Korablyov, E Bengio, M Jain, AC Nica, ... International Conference on Machine Learning, 23467-23483, 2023 | 49 | 2023 |
| RetroGNN: fast estimation of synthesizability for virtual screening and de novo design by learning from slow retrosynthesis software CH Liu, M Korablyov, S Jastrzebski, P Włodarczyk-Pruszynski, Y Bengio, ... Journal of Chemical Information and Modeling 62 (10), 2293-2300, 2022 | 32 | 2022 |
| RetroGNN: Approximating retrosynthesis by graph neural networks for de novo drug design CH Liu, M Korablyov, S Jastrzębski, P Włodarczyk-Pruszyński, Y Bengio, ... arXiv preprint arXiv:2011.13042, 2020 | 23 | 2020 |
| Se (3)-stochastic flow matching for protein backbone generation AJ Bose, T Akhound-Sadegh, K Fatras, G Huguet, J Rector-Brooks, ... arXiv preprint arXiv:2310.02391, 2023 | 20 | 2023 |
| Evaluating generalization in gflownets for molecule design AC Nica, M Jain, E Bengio, CH Liu, M Korablyov, MM Bronstein, Y Bengio ICLR2022 Machine Learning for Drug Discovery, 2022 | 18 | 2022 |
| The mechanism of action of hepatitis B virus capsid assembly modulators can be predicted from binding to early assembly intermediates A Pavlova, L Bassit, BD Cox, M Korablyov, C Chipot, D Patel, DL Lynch, ... Journal of medicinal chemistry 65 (6), 4854-4864, 2022 | 15 | 2022 |
| Thompson sampling for improved exploration in gflownets J Rector-Brooks, K Madan, M Jain, M Korablyov, CH Liu, S Chandar, ... arXiv preprint arXiv:2306.17693, 2023 | 14 | 2023 |
| Recover: sequential model optimization platform for combination drug repurposing identifies novel synergistic compounds in vitro P Bertin, J Rector-Brooks, D Sharma, T Gaudelet, A Anighoro, T Gross, ... arXiv preprint arXiv:2202.04202, 2022 | 8 | 2022 |
| A community effort in SARS‐CoV‐2 drug discovery J Schimunek, P Seidl, K Elez, T Hempel, T Le, F Noé, S Olsson, L Raich, ... Molecular Informatics 43 (1), e202300262, 2024 | 6 | 2024 |
| RECOVER identifies synergistic drug combinations in vitro through sequential model optimization P Bertin, J Rector-Brooks, D Sharma, T Gaudelet, A Anighoro, T Gross, ... Cell Reports Methods 3 (10), 2023 | 5 | 2023 |
| Flow network based generative models for non-iterative diverse candidate generation, 2021 E Bengio, M Jain, M Korablyov, D Precup, Y Bengio URL https://arxiv. org/abs/2106.04399, 0 | 5 | |
| Generative Active Learning for the Search of Small-molecule Protein Binders M Korablyov, CH Liu, M Jain, AM van der Sloot, E Jolicoeur, E Ruediger, ... arXiv preprint arXiv:2405.01616, 2024 | 2 | 2024 |
| Biophysics-Guided Lead Discovery of HBV Capsid Assembly Modifiers Z Fan, A Pavlova, MC Jenkins, L Bassit, M Salman, DL Lynch, D Patel, ... ACS Infectious Diseases 10 (4), 1162-1173, 2024 | | 2024 |
| A community effort to discover small molecule SARS-CoV-2 inhibitors J Schimunek, P Seidl, K Elez, T Hempel, T Le, F Noé, S Olsson, L Raich, ... American Chemical Society (ACS), 2023 | | 2023 |
| Development of novel HBV capsid assembly modifiers through molecular dynamics, docking, and experiments Z Fan, A Pavlova, M Jenkins, MD Korablyov, MG Finn, JC Gumbart Biophysical Journal 122 (3), 185a, 2023 | | 2023 |
| Properties of Minimizing Entropy X Ji, L Nehale-Ezzine, M Korablyov arXiv preprint arXiv:2112.03143, 2021 | | 2021 |
| Rational development of HBV capsid assembly modifiers aided by molecular dynamics A Pavlova, L Bassit, B Cox, M Korablyov, C Chipot, R Schinazi, J Gumbart ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
| Rational Development of HBV Capsid Inhibitors Aided by Molecular Dynamics A Pavlova, M Korablyov, C Chipot, J Gumbart Biophysical Journal 114 (3), 673a, 2018 | | 2018 |
