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03/28/2019
Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization
The Absorption, Distribution, Metabolism, Elimination, and Toxicity (ADM...
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03/23/2018
Deep Learning Phase Segregation
Phase segregation, the process by which the components of a binary mixtu...
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03/17/2018
Note: Variational Encoding of Protein Dynamics Benefits from Maximizing Latent Autocorrelation
As deep Variational Auto-Encoder (VAE) frameworks become more widely use...
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03/12/2018
Machine Learning Harnesses Molecular Dynamics to Discover New μ Opioid Chemotypes
Computational chemists typically assay drug candidates by virtually scre...
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03/12/2018
Spatial Graph Convolutions for Drug Discovery
Predicting the binding free energy, or affinity, of a small molecule for...
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03/08/2018
SentRNA: Improving computational RNA design by incorporating a prior of human design strategies
Designing RNA sequences that fold into specific structures and perform d...
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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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12/20/2017
Unsupervised learning of dynamical and molecular similarity using variance minimization
In this report, we present an unsupervised machine learning method for d...
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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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03/30/2017
Atomic Convolutional Networks for Predicting Protein-Ligand Binding Affinity
Empirical scoring functions based on either molecular force fields or ch...
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10/05/2016
Learning Protein Dynamics with Metastable Switching Systems
We introduce a machine learning approach for extracting fine-grained rep...
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05/06/2014
Understanding Protein Dynamics with L1-Regularized Reversible Hidden Markov Models
We present a machine learning framework for modeling protein dynamics. O...
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10/03/2009