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2020 – today
- 2026
[j3]Hugo MacDermott-Opeskin, Jenke Scheen
, Cas Wognum, Joshua T. Horton, Devany West, Alexander Matthew Payne, Maria A. Castellanos, Sean Colby, Edward J. Griffen, David Cousins, Jessica Stacey, Lauren Reid, Jasmin Cara Aschenbrenner, Daren Fearon, Blake Balcomb, Peter Marples, Charles W. E. Tomlinson, Ryan Lithgo, Andre S. Godoy, Max Winokan, Haim Barr, Noa Lahav, Michael Lavi, Shirley Duberstein, Galit Cohen, Gwendolyn Fate, Bruce Lefker, Ralph Robinson, Tamas Szommer, Nick Lynch, David D. L. Minh, Van Ngoc Thuy La, Lulu Kang, Kate Huddleston, Ryan Renslow, Mallory R. Tollefson, W. Patrick Walters, Cynthia Xu, Jonny Hsu, Julien St-Laurent, Honore Etsmoberg, Lu Zhu, Andrew Quirke, Mohamed Iliyas Abdul Haleem, Irfan Alibay, Gunjan Baid, Benjamin Birnbaum, Kevin P. Bishop, Hugo-Javier Bohórquez, Ashmita Bose, C. J. Brown, Jackson W. Burns, Lianjin Cai, Ruel Cedeno, Stephane de Cesco, Vladimir I. Chupakhin, Finlay Clark, Daniel J. Cole, Carles Corbi-Verge, Muhammad Danial, Alec Davi, Wim Dehaen, Niklas Piet Doering, Alexis Dougha, Marie-Pierre Dréanic, Bryce Eakin, Anatol Ehrlich, Rokas Elijosius, Jozef Fülöp, Anthony Gitter, Kenneth Goossens, Yaowen Gu, Teresa Head-Gordon, Laurent Hoffer, Johan Hofmans, Ellena Jiang, Benjamin Kaminow, Sina Khosravi, Asma Feriel Khoualdi, Eelke B. Lenselink, Zhirong Liu, Yue Liu, Sijie Liu, Yizhou Ma, Patrick Maher, Imke Mayer, Oscar Mendez-Lucio, Antonia S. J. S. Mey, Julien Michel, Floriane Montanari, Taoyu Niu, Ryusei Ogino, Ashok Palaniappan, Xiaolin Pan, Auro Patnaik, Long-Hung Dinh Pham, Luis Pinto, Justin Purnomo, Alex Rich, Lars L. Schaaf, Christoph Schran, Rajeev Kumar Singh, Mounika Srilakshmi, Satya Pratik Srivastava, Kunyang Sun, Zhaoxi Sun, Valerij Talagayev, Balamurugan Thirukonda Subramanian Balakrishnan, Ida Titus, Alexandre Tkatchenko, Wojtek Treyde, Giovanni Tricarico, Austin Tripp, Nopsinth Vithayapalert, Yingze Wang, Azmine Toushik Wasi, Steffen Wedig, Gerhard Wolber, Bofei Xu, Weijun Zhou, Frank von Delft, Alpha Lee, Karla Kirkegaard, Peter Sjö, James S. Fraser, John D. Chodera:
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data. J. Chem. Inf. Model. 66(6): 3129-3149 (2026)- 2025
- [j2]Jenna C. Fromer, Runzhong Wang, Mrunali Manjrekar, Austin Tripp, José Miguel Hernández-Lobato, Connor W. Coley:
Batched Bayesian Optimization by Maximizing the Probability of Including the Optimum. J. Chem. Inf. Model. 65(10): 4808-4817 (2025) - [i16]Anabel Yong, Austin Tripp, Layla Hosseini-Gerami, Brooks Paige:
Bayesian Optimization for Molecules Should Be Pareto-Aware. CoRR abs/2507.13704 (2025) - [i15]Walter Virany, Austin Tripp:
Hash Collisions in Molecular Fingerprints: Effects on Property Prediction and Bayesian Optimization. CoRR abs/2511.17078 (2025) - 2024
- [c7]Jihao Andreas Lin, Shreyas Padhy, Javier Antorán, Austin Tripp, Alexander Terenin, Csaba Szepesvári, José Miguel Hernández-Lobato, David Janz:
Stochastic Gradient Descent for Gaussian Processes Done Right. ICLR 2024 - [c6]Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Marwin H. S. Segler, José Miguel Hernández-Lobato:
Retro-fallback: retrosynthetic planning in an uncertain world. ICLR 2024 - [i14]Austin Tripp, José Miguel Hernández-Lobato:
Diagnosing and fixing common problems in Bayesian optimization for molecule design. CoRR abs/2406.07709 (2024) - [i13]Jenna C. Fromer, Runzhong Wang, Mrunali Manjrekar, Austin Tripp, José Miguel Hernández-Lobato, Connor W. Coley:
Batched Bayesian optimization with correlated candidate uncertainties. CoRR abs/2410.06333 (2024) - [i12]Jingyi Zhao, Yuxuan Ou, Austin Tripp, Morteza Rasoulianboroujeni, José Miguel Hernández-Lobato:
Generative Model for Synthesizing Ionizable Lipids: A Monte Carlo Tree Search Approach. CoRR abs/2412.00807 (2024) - [i11]Yuxuan Ou, Jingyi Zhao, Austin Tripp, Morteza Rasoulianboroujeni, José Miguel Hernández-Lobato:
A Deep Generative Model for the Design of Synthesizable Ionizable Lipids. CoRR abs/2412.00928 (2024) - 2023
- [c5]Wenlin Chen, Austin Tripp, José Miguel Hernández-Lobato:
Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction. ICLR 2023 - [c4]Guoqing Liu, Di Xue, Shufang Xie, Yingce Xia, Austin Tripp, Krzysztof Maziarz, Marwin H. S. Segler, Tao Qin, Zongzhang Zhang, Tie-Yan Liu:
Retrosynthetic Planning with Dual Value Networks. ICML 2023: 22266-22276 - [c3]Ryan-Rhys Griffiths, Leo Klarner, Henry B. Moss, Aditya Ravuri, Sang Truong, Yuanqi Du, Samuel Stanton, Gary Tom, Bojana Rankovic, Arian Rokkum Jamasb, Aryan Deshwal, Julius Schwartz, Austin Tripp, Gregory Kell, Simon Frieder, Anthony Bourached, Alex Chan, Jacob Moss, Chengzhi Guo, Johannes Peter Dürholt, Saudamini Chaurasia, Ji Won Park, Felix Strieth-Kalthoff, Alpha A. Lee, Bingqing Cheng, Alán Aspuru-Guzik, Philippe Schwaller, Jian Tang:
GAUCHE: A Library for Gaussian Processes in Chemistry. NeurIPS 2023 - [c2]Austin Tripp, Sergio Bacallado, Sukriti Singh, José Miguel Hernández-Lobato:
Tanimoto Random Features for Scalable Molecular Machine Learning. NeurIPS 2023 - [i10]Guoqing Liu, Di Xue, Shufang Xie, Yingce Xia, Austin Tripp, Krzysztof Maziarz, Marwin H. S. Segler, Tao Qin, Zongzhang Zhang, Tie-Yan Liu:
Retrosynthetic Planning with Dual Value Networks. CoRR abs/2301.13755 (2023) - [i9]Austin Tripp, Sergio Bacallado, Sukriti Singh, José Miguel Hernández-Lobato:
Tanimoto Random Features for Scalable Molecular Machine Learning. CoRR abs/2306.14809 (2023) - [i8]Austin Tripp, José Miguel Hernández-Lobato:
Genetic algorithms are strong baselines for molecule generation. CoRR abs/2310.09267 (2023) - [i7]Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Marwin H. S. Segler, José Miguel Hernández-Lobato:
Retro-fallback: retrosynthetic planning in an uncertain world. CoRR abs/2310.09270 (2023) - [i6]Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gainski, Philipp Seidl, Marwin H. S. Segler:
Re-evaluating Retrosynthesis Algorithms with Syntheseus. CoRR abs/2310.19796 (2023) - [i5]Jihao Andreas Lin, Shreyas Padhy, Javier Antorán, Austin Tripp, Alexander Terenin, Csaba Szepesvári, José Miguel Hernández-Lobato, David Janz:
Stochastic Gradient Descent for Gaussian Processes Done Right. CoRR abs/2310.20581 (2023) - 2022
- [j1]Miguel García-Ortegón, Gregor N. C. Simm, Austin J. Tripp, José Miguel Hernández-Lobato, Andreas Bender, Sergio Bacallado:
DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design. J. Chem. Inf. Model. 62(15): 3486-3502 (2022) - [i4]Wenlin Chen, Austin Tripp, José Miguel Hernández-Lobato:
Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction. CoRR abs/2205.02708 (2022) - [i3]Ryan-Rhys Griffiths, Leo Klarner, Henry B. Moss, Aditya Ravuri, Sang T. Truong, Bojana Rankovic, Yuanqi Du, Arian R. Jamasb, Julius Schwartz, Austin Tripp, Gregory Kell, Anthony Bourached, Alex Chan, Jacob Moss, Chengzhi Guo, Alpha A. Lee, Philippe Schwaller, Jian Tang:
GAUCHE: A Library for Gaussian Processes in Chemistry. CoRR abs/2212.04450 (2022) - 2021
- [i2]Miguel García-Ortegón, Gregor N. C. Simm, Austin J. Tripp, José Miguel Hernández-Lobato, Andreas Bender, Sergio Bacallado:
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design. CoRR abs/2110.15486 (2021) - 2020
- [c1]Austin Tripp, Erik A. Daxberger, José Miguel Hernández-Lobato:
Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retraining. NeurIPS 2020 - [i1]Austin Tripp, Erik A. Daxberger, José Miguel Hernández-Lobato:
Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retraining. CoRR abs/2006.09191 (2020)
Coauthor Index
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