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11/30/2022
DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries
DNA-Encoded Library (DEL) technology has enabled significant advances in...
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02/28/2018
Using Deep Learning for Segmentation and Counting within Microscopy Data
Cell counting is a ubiquitous, yet tedious task that would greatly benef...
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02/28/2018
Automated design of collective variables using supervised machine learning
Selection of appropriate collective variables for enhancing sampling of ...
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02/28/2018
Decision functions from supervised machine learning algorithms as collective variables for accelerating molecular simulations
Selection of appropriate collective variables for enhancing molecular si...
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01/02/2018
Transferable neural networks for enhanced sampling of protein dynamics
Variational auto-encoder frameworks have demonstrated success in reducin...
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11/23/2017
Variational Encoding of Complex Dynamics
Often the analysis of time-dependent chemical and biophysical systems pr...
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05/06/2014