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Discovering a Transferable Charge Assignment Model Using Machine Learning
Free accessChemRxiv | 2018|Keywords: neural networks -
Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning
Free accessChemRxiv | 2019|Keywords: neural networks -
Euclidean Symmetry and Equivariance in Machine Learning
Free accessChemRxiv | 2020|Keywords: Euclidean neural networks, Neural Networks (NN) -
Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge
Free accessChemRxiv | 2020|Keywords: neural networks, graph neural networks -
Critical Assessment of Artificial Intelligence Methods for Prediction of hERG Channel Inhibition in the ‘Big Data’ Era
Free accessChemRxiv | 2020|Keywords: Recurrent Neural Networks, Deep neural networks (DNN) -
Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks
Free accessChemRxiv | 2020|Keywords: message passing neural networks, Graph Neural Networks -
Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition
Free accessChemRxiv | 2017|Keywords: Artificial neural networks -
Development of a Protein-Ligand Extended Connectivity (PLEC) Fingerprint and Its Application for Binding Affinity Predictions.
Free accessChemRxiv | 2018|Keywords: Neural networks -
Is Domain Knowledge Necessary for Machine Learning Materials Properties?
Free accessChemRxiv | 2020|Keywords: neural networks -
Exploring the GDB-13 Chemical Space Using Deep Generative Models
Free accessChemRxiv | 2018|Keywords: Recurrent Neural Networks -
Machine Learning Accurate Exchange and Correlation Functionals of the Electronic Density
Free accessChemRxiv | 2019|Keywords: Neural Networks -
Meta-Learning Initializations for Low-Resource Drug Discovery
Free accessChemRxiv | 2020|Keywords: Graph Neural Networks -
A Deep-Learning Approach Toward Rational Molecular Docking Protocol Selection
Free accessChemRxiv | 2020|Keywords: neural networks -
Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation
Free accessChemRxiv | 2019|Keywords: artificial neural networks -
A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra
Free accessChemRxiv | 2020|Keywords: Deep neural networks -
Learning from the Density to Correct Total Energy and Forces in First Principle Simulations
Free accessChemRxiv | 2019|Keywords: Neural Networks -
Transfer Learning with Graph Neural Networks for Optoelectronic Properties of Conjugated Oligomers
Free accessChemRxiv | 2020|Keywords: Graph Neural Networks -
Benchmarking Graph Neural Networks for Materials Chemistry
Free accessChemRxiv | 2021|Keywords: graph neural networks -
Practical Notes on Building Molecular Graph Generative Models
Free accessChemRxiv | 2020|Keywords: Graph neural networks
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