Search Results for author: Paul Zimmerman

Found 3 papers, 2 papers with code

Adaptive Sampling for Discovery

no code implementations • 30 May 2022 • Ziping Xu, Eunjae Shim, Ambuj Tewari, Paul Zimmerman

Starting with a large unlabeled dataset, algorithms for ASD adaptively label the points with the goal to maximize the sum of responses.

Decision Making Drug Discovery

Paper
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TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search

2 code implementations • NeurIPS 2020 • Tarun Gogineni, Ziping Xu, Exequiel Punzalan, Runxuan Jiang, Joshua Kammeraad, Ambuj Tewari, Paul Zimmerman

Molecular geometry prediction of flexible molecules, or conformer search, is a long-standing challenge in computational chemistry.

reinforcement-learning Reinforcement Learning (RL)

Paper
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Active Learning for Non-Parametric Regression Using Purely Random Trees

1 code implementation • NeurIPS 2018 • Jack Goetz, Ambuj Tewari, Paul Zimmerman

Active learning is the task of using labelled data to select additional points to label, with the goal of fitting the most accurate model with a fixed budget of labelled points.

Active Learning Binary Classification +2

Paper
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