| Deup: Direct epistemic uncertainty prediction M Jain, S Lahlou, H Nekoei, V Butoi, P Bertin, J Rector-Brooks, ... arXiv preprint arXiv:2102.08501, 2021 | 15 | 2021 |
| 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 | 12 | 2020 |
| 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, 2021 | 10 | 2021 |
| Mechanism of action of HBV capsid assembly modulators predicted from binding to early assembly intermediates A Pavlova, L Bassit, B Cox, M Korablyov, C Chipot, K Verma, O Russell, ... NA, 2020 | 4 | 2020 |
| RetroGNN: Fast Estimation of Synthesizability for Virtual Screening and De Novo Design by Learning from Slow Retrosynthesis Software CH Liu, M Korablyov, S Jastrzębski, P Włodarczyk-Pruszyński, Y Bengio, ... Journal of Chemical Information and Modeling, 2022 | 1 | 2022 |
| 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 | | 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 | | 2022 |
| 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 | | 2022 |
| 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 |
| Rational Development of Hbv Capsid Inhibitors Aided by Molecular Dynamics M Korablyov, A Pavlova, C Chipot, JC Gumbart Biophysical Journal 112 (3), 344a, 2017 | | 2017 |
| Rational development of a new type of HBV capsid inhibitors by a combination of microsecond-scale molecular dynamics and docking M Korablyov, A Pavlova, J Gumbart Biophysical Journal 110 (3), 177a-178a, 2016 | | 2016 |
