Evidential Deep Learning for Guided Molecular Property Prediction and Discovery

Uncertainty estimation for molecular dynamics and sampling

(2021) Giulio Imbalzano et al.   JOURNAL OF CHEMICAL PHYSICS

A Deep Learning Approach to Antibiotic Discovery

(2020) Jonathan M. Stokes et al.   CELL

SciPy 1.0: fundamental algorithms for scientific computing in Python

(2020) Pauli Virtanen et al.   NATURE METHODS

Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction

(2020) Gabriele Scalia et al.   Journal of Chemical Information and Modeling

An open-source drug discovery platform enables ultra-large virtual screens

(2020) Christoph Gorgulla et al.   NATURE

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

(2020) Jonathan Vandermause et al.   npj Computational Materials

Uncertainty Quantification Using Neural Networks for Molecular Property Prediction

(2020) Lior Hirschfeld et al.   Journal of Chemical Information and Modeling

Emulating Docking Results Using a Deep Neural Network: A New Perspective for Virtual Screening

(2020) Stanisław Jastrzębski et al.   Journal of Chemical Information and Modeling

Leveraging Uncertainty in Machine Learning Accelerates Biological Discovery and Design

(2020) Brian Hie et al.   Cell Systems

Analyzing Learned Molecular Representations for Property Prediction

(2019) Kevin Yang et al.   Journal of Chemical Information and Modeling

Gradient conjugate priors and multi-layer neural networks

(2019) Pavel Gurevich et al.   ARTIFICIAL INTELLIGENCE

Less is more: Sampling chemical space with active learning

(2018) Justin S. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

SchNetPack: A Deep Learning Toolbox For Atomistic Systems

(2018) K. T. Schütt et al.   Journal of Chemical Theory and Computation

The Drug Repurposing Hub: a next-generation drug library and information resource

(2017) Steven M Corsello et al.   NATURE MEDICINE

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure

(2009) Hao Zhu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY