DOCKSTRING: easy molecular docking yields better benchmarks for ligand design
García-Ortegón, Miguel, Simm, Gregor N. C, Tripp, Austin J, Hernández-Lobato, José Miguel, Bender, Andreas, Bacallado, Sergio
Year of Publication 28.10.2021
Year of Publication 28.10.2021
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Journal Article
Symmetry-Aware Actor-Critic for 3D Molecular Design
Simm, Gregor N. C, Pinsler, Robert, Csányi, Gábor, Hernández-Lobato, José Miguel
Year of Publication 25.11.2020
Year of Publication 25.11.2020
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Journal Article
Bayesian Deep Learning via Subnetwork Inference
Daxberger, Erik, Nalisnick, Eric, Allingham, James Urquhart, Antorán, Javier, Hernández-Lobato, José Miguel
Year of Publication 27.10.2020
Year of Publication 27.10.2020
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Journal Article
Nonlinear Invariant Risk Minimization: A Causal Approach
Lu, Chaochao, Wu, Yuhuai, Jośe Miguel Hernández-Lobato, Schölkopf, Bernhard
Published in arXiv.org (18.10.2022)
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Published in arXiv.org (18.10.2022)
Paper
Position: Bayesian Deep Learning is Needed in the Age of Large-Scale AI
Papamarkou, Theodore, Skoularidou, Maria, Palla, Konstantina, Aitchison, Laurence, Arbel, Julyan, Dunson, David, Filippone, Maurizio, Fortuin, Vincent, Hennig, Philipp, Hernández-Lobato, José Miguel, Hubin, Aliaksandr, Immer, Alexander, Karaletsos, Theofanis, Khan, Mohammad Emtiyaz, Kristiadi, Agustinus, Li, Yingzhen, Mandt, Stephan, Nemeth, Christopher, Osborne, Michael A, Rudner, Tim G. J, Rügamer, David, Teh, Yee Whye, Welling, Max, Wilson, Andrew Gordon, Zhang, Ruqi
Year of Publication 01.02.2024
Year of Publication 01.02.2024
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Journal Article
VAEM: a Deep Generative Model for Heterogeneous Mixed Type Data
Ma, Chao, Tschiatschek, Sebastian, Hernández-Lobato, José Miguel, Turner, Richard, Zhang, Cheng
Year of Publication 21.06.2020
Year of Publication 21.06.2020
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Journal Article
Getting a CLUE: A Method for Explaining Uncertainty Estimates
Antorán, Javier, Bhatt, Umang, Adel, Tameem, Weller, Adrian, Hernández-Lobato, José Miguel
Year of Publication 11.06.2020
Year of Publication 11.06.2020
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Journal Article
Excursion Search for Constrained Bayesian Optimization under a Limited Budget of Failures
Marco, Alonso, von Rohr, Alexander, Baumann, Dominik, Hernández-Lobato, José Miguel, Trimpe, Sebastian
Year of Publication 15.05.2020
Year of Publication 15.05.2020
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Journal Article
Retro-fallback: retrosynthetic planning in an uncertain world
Tripp, Austin, Maziarz, Krzysztof, Lewis, Sarah, Segler, Marwin, José Miguel Hernández-Lobato
Published in arXiv.org (14.04.2024)
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Published in arXiv.org (14.04.2024)
Paper
Generative Active Learning for the Search of Small-molecule Protein Binders
Korablyov, Maksym, Liu, Cheng-Hao, Jain, Moksh, van der Sloot, Almer M, Jolicoeur, Eric, Ruediger, Edward, Nica, Andrei Cristian, Bengio, Emmanuel, Lapchevskyi, Kostiantyn, St-Cyr, Daniel, Schuetz, Doris Alexandra, Butoi, Victor Ion, Rector-Brooks, Jarrid, Blackburn, Simon, Feng, Leo, Nekoei, Hadi, Gottipati, SaiKrishna, Vijayan, Priyesh, Gupta, Prateek, Rampášek, Ladislav, Avancha, Sasikanth, Bacon, Pierre-Luc, Hamilton, William L, Paige, Brooks, Misra, Sanchit, Jastrzebski, Stanislaw Kamil, Kaul, Bharat, Precup, Doina, Hernández-Lobato, José Miguel, Segler, Marwin, Bronstein, Michael, Marinier, Anne, Tyers, Mike, Bengio, Yoshua
Year of Publication 02.05.2024
Year of Publication 02.05.2024
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Journal Article