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machine Learning Methods Enable Predictive Modeling

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14 results in Keywords: machine Learning Methods Enable Predictive Modeling

Nanoscience

Working Paper

Selecting Machine Learning Models for Metallic Nanoparticles

Amanda Barnard, George Opletal

Version 1 posted 15 May 2020

638

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Theoretical and Computational Chemistry

Working Paper

Accurate and Rapid Prediction of pKa of Transition Metal Complexes: Semiempirical Quantum Chemistry with a DataAugmented Approach

Vivek Sinha, Jochem Jan Laan, Evgeny Pidko

Version 1 posted 14 October 2020

585

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Theoretical and Computational Chemistry

Working Paper

An Analysis of Proteochemometric and Conformal Prediction Machine Learning Protein-Ligand Binding Affinity Models

conor parks, Zied Gaieb, Rommie Amaro

Version 1 posted 29 January 2020

695

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Theoretical and Computational Chemistry

Working Paper

Inverse Material Search and Synthesis Verification by Hand Drawings via Transfer Learning and Contour Detection

Nikita Serov, Vladimir Vinogradov

Version 1 posted 08 June 2021

295

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Theoretical and Computational Chemistry

Working Paper

Predicting Critical Micelle Concentrations for Surfactants using Graph Convolutional Neural Networks

Shiyi Qin, Tianyi Jin, Reid Van Lehn, Victor Zavala

Version 2 posted 09 April 2021

1,732

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Catalysis

Working Paper

A Study of Two-Dimensional Single Atom-Supported MXenes as Hydrogen Evolution Reaction Catalysts Using DFT and Machine Learning

HONGXING LIANG, Min Xu, Edouard Asselin

Version 1 posted 11 May 2021

1,051

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Citations

Theoretical and Computational Chemistry

Working Paper

Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

Wujie Wang, Tzuhsiung Yang, William Harris, Rafael Gomez-Bombarelli

Version 1 posted 18 May 2020

454

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Organic Chemistry

Working Paper

Machine Learning to Reduce Reaction Optimization Lead Time – Proof of Concept with Suzuki, Negishi and Buchwald-Hartwig Cross-Coupling Reactions

Fernando Huerta, Samuel Hallinder, Alexander Minidis

Version 1 posted 07 July 2020

1,258

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Citations

Theoretical and Computational Chemistry

Working Paper

Inside the Black Box: A Physical Basis for the Effectiveness of Deep Generative Models of Amorphous Materials

Michael Kilgour, Lena Simine

Version 1 posted 31 May 2021

467

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Theoretical and Computational Chemistry

Working Paper

Drug Repurposing and New Therapeutic Strategies for SARS-CoV-2 Disease Using a Novel Molecular Modeling-AI Hybrid Workflow

Scott Bembenek

Version 2 posted 16 June 2020

998

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14 results in machine Learning Methods Enable Predictive Modeling in Keywords: machine Learning Methods Enable Predictive Modeling

Selecting Machine Learning Models for Metallic Nanoparticles

Accurate and Rapid Prediction of pKa of Transition Metal Complexes: Semiempirical Quantum Chemistry with a DataAugmented Approach

An Analysis of Proteochemometric and Conformal Prediction Machine Learning Protein-Ligand Binding Affinity Models

Inverse Material Search and Synthesis Verification by Hand Drawings via Transfer Learning and Contour Detection

Predicting Critical Micelle Concentrations for Surfactants using Graph Convolutional Neural Networks

A Study of Two-Dimensional Single Atom-Supported MXenes as Hydrogen Evolution Reaction Catalysts Using DFT and Machine Learning

Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

Machine Learning to Reduce Reaction Optimization Lead Time – Proof of Concept with Suzuki, Negishi and Buchwald-Hartwig Cross-Coupling Reactions

Inside the Black Box: A Physical Basis for the Effectiveness of Deep Generative Models of Amorphous Materials

Drug Repurposing and New Therapeutic Strategies for SARS-CoV-2 Disease Using a Novel Molecular Modeling-AI Hybrid Workflow

14 results in Keywords: machine Learning Methods Enable Predictive Modeling