Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   Annual Review of Materials Research

Many Molecular Properties from One Kernel in Chemical Space

(2015) Raghunathan Ramakrishnan et al.   CHIMIA

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

(2014) James L. McDonagh et al.   Journal of Chemical Information and Modeling

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

A metal-free organic–inorganic aqueous flow battery

(2014) Brian Huskinson et al.   NATURE

Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods

(2014) Martin Korth   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicted crystal energy landscapes of porous organic cages

(2014) Edward O. Pyzer-Knapp et al.   Chemical Science

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

(2013) Johannes Hachmann et al.   Energy & Environmental Science

Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules

(2013) Alessandro Lusci et al.   Journal of Chemical Information and Modeling

High-Throughput Virtual Screening Identifies Novel N′-(1-Phenylethylidene)-benzohydrazides as Potent, Specific, and Reversible LSD1 Inhibitors

(2013) Venkataswamy Sorna et al.   JOURNAL OF MEDICINAL CHEMISTRY

Machine learning of molecular electronic properties in chemical compound space

(2013) Grégoire Montavon et al.   NEW JOURNAL OF PHYSICS

ReactionPredictor: Prediction of Complex Chemical Reactions at the Mechanistic Level Using Machine Learning

(2012) Matthew A. Kayala et al.   Journal of Chemical Information and Modeling

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

Ranking Chemical Structures for Drug Discovery: A New Machine Learning Approach

(2010) Shivani Agarwal et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

High-throughput quantum chemistry and virtual screening for lithium ion battery electrolyte additives

(2009) Mathew D. Halls et al.   JOURNAL OF POWER SOURCES

Virtual High Throughput Screening Confirmed Experimentally: Porous Coordination Polymer Hydration

(2009) John J. Low et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Machine Learning for In Silico Virtual Screening and Chemical Genomics: New Strategies

(2008) Jean-Philippe Vert et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING