1 code implementation • 23 Nov 2022 • Austin Cheng, Andy Cai, Santiago Miret, Gustavo Malkomes, Mariano Phielipp, Alán Aspuru-Guzik
We introduce Group SELFIES, a molecular string representation that leverages group tokens to represent functional groups or entire substructures while maintaining chemical robustness guarantees.
no code implementations • 4 Feb 2020 • Trevor J. Larsen, Gustavo Malkomes, Dennis L. Barbour
Classical methods for psychometric function estimation either require excessive measurements or produce only a low-resolution approximation of the target psychometric function.
no code implementations • NeurIPS 2018 • Gustavo Malkomes, Roman Garnett
Bayesian optimization is a powerful tool for global optimization of expensive functions.
no code implementations • NeurIPS 2018 • Shali Jiang, Gustavo Malkomes, Matthew Abbott, Benjamin Moseley, Roman Garnett
A critical target scenario is high-throughput screening for scientific discovery, such as drug or materials discovery.
no code implementations • 21 Nov 2018 • Shali Jiang, Gustavo Malkomes, Benjamin Moseley, Roman Garnett
We also study the batch setting for the first time, where a batch of $b>1$ points can be queried at each iteration.
no code implementations • ICML 2017 • Shali Jiang, Gustavo Malkomes, Geoff Converse, Alyssa Shofner, Benjamin Moseley, Roman Garnett
Active search is an active learning setting with the goal of identifying as many members of a given class as possible under a labeling budget.
no code implementations • NeurIPS 2016 • Gustavo Malkomes, Charles Schaff, Roman Garnett
Despite the success of kernel-based nonparametric methods, kernel selection still requires considerable expertise, and is often described as a “black art.” We present a sophisticated method for automatically searching for an appropriate kernel from an infinite space of potential choices.
no code implementations • NeurIPS 2015 • Jacob Gardner, Gustavo Malkomes, Roman Garnett, Kilian Q. Weinberger, Dennis Barbour, John P. Cunningham
Using this and a previously published model for healthy responses, the proposed method is shown to be capable of diagnosing the presence or absence of NIHL with drastically fewer samples than existing approaches.
no code implementations • NeurIPS 2015 • Gustavo Malkomes, Matt J. Kusner, Wenlin Chen, Kilian Q. Weinberger, Benjamin Moseley
Clustering large data is a fundamental problem with a vast number of applications.