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Chemistry

Working Paper

Predicting the electron density of charged systems using machine learning

Sherif Tawfik, Sunil Gupta, Svetha Venkatesh

Version 1 posted 24 December 2024

65

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Chemistry

Review

Steering towards safe self-driving laboratories

Shi Xuan Leong, Caleb E. Griesbach, Rui Zhang, Kourosh Darvish, Yuchi Zhao, Abhijoy Mandal, Yunheng Zou, Han Hao, Varinia Bernales, Alán Aspuru-Guzik

Version 1 posted 23 December 2024

246

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Chemistry

Review

Machine learning for transition state geometry prediction

Isaac W. Beaglehole, Miles J. Pemberton, Elliot H. E. Farrar, Matthew N. Grayson

Version 2 posted 26 December 2024

211

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Chemistry

Working Paper

Automated Structure Analysis of Small Angle Scattering Data via Machine Learning

Graham Roberts, Mu-Ping Nieh, Anson Ma, Qian Yang

Version 2 posted 11 December 2024

80

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Chemistry

Working Paper

Enhancing Predictive Models for Solubility in Multicomponent Solvent Systems using Semi-Supervised Graph Neural Networks

Hojin Jung, Christopher D. Stubbs, Sabari Kumar, Raúl Pérez-Soto, Su-min Song, Yeonjoon Kim, Seonah Kim

Version 1 posted 27 December 2024

84

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Chemistry

Working Paper

The role of structural, pharmacokinetic and energy properties in the high-throughput prediction of redox potentials for organic molecules with experimental calibration

Apurva Kalia, Vladimir Porokhin, Benjamin Blackburn, Robyn Alba, Caroline Ajo-Franklin, Emily Mevers, Soha Hassoun

Version 1 posted 19 November 2024

144

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Chemistry

Working Paper

Density Functionals with Quantum Chemical Accuracy: From Machine Learning to Molecular Dynamics

Mihail Bogojeski, Leslie Vogt-Maranto, Mark E. Tuckerman, Klaus-Robert Mueller, Kieron Burke

Version 1 posted 06 May 2019

1,790

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6

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Chemistry

Working Paper

Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes Using Artificial Neural Networks

Karun Kumar Rao, Yan Yao, Lars Grabow

Version 1 posted 07 May 2020

899

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Chemistry

Working Paper

RanDepict - Random Chemical Structure Depiction Generator

Henning Otto Brinkhaus, Kohulan Rajan, Achim Zielesny, Christoph Steinbeck

Version 1 posted 01 March 2022

416

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1

Citations

Chemistry

Review

State of the Art and of Outlook of Data Science and Machine Learning in Organic Chemistry

Ricardo Stefani

Version 2 posted 15 February 2023

781

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1010 results in machine learning in Keywords: machine learning

Predicting the electron density of charged systems using machine learning

Steering towards safe self-driving laboratories

Machine learning for transition state geometry prediction

Automated Structure Analysis of Small Angle Scattering Data via Machine Learning

Enhancing Predictive Models for Solubility in Multicomponent Solvent Systems using Semi-Supervised Graph Neural Networks

The role of structural, pharmacokinetic and energy properties in the high-throughput prediction of redox potentials for organic molecules with experimental calibration

Density Functionals with Quantum Chemical Accuracy: From Machine Learning to Molecular Dynamics

Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes Using Artificial Neural Networks

RanDepict - Random Chemical Structure Depiction Generator

State of the Art and of Outlook of Data Science and Machine Learning in Organic Chemistry

1010 results in Keywords: machine learning