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Chemistry

Working Paper

MLQD: A package for machine learning-based quantum dissipative dynamics

Arif Ullah, Pavlo O. Dral

Version 3 posted 20 September 2023

260

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Chemistry

Working Paper

HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks

Albert Thie, Maximillian F.S.J. Menger, Shirin Faraji

Version 1 posted 02 February 2023

105

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Chemistry

Working Paper

Decoding Optical Responses of Contact-Printed Arrays of Thermotropic Liquid Crystals Using Machine Learning: Detection and Reporting of Aqueous Amphiphiles with Enhanced Sensitivity and Selectivity

Fengrui Wang, Shiyi Qin, Claribel Acevedo-Velez, Reid Van Lehn, Victor Zavala, David Lynn

Version 1 posted 24 February 2023

201

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Chemistry

Working Paper

A Deep-Learning Approach Toward Rational Molecular Docking Protocol Selection

Jose Jimenez-Luna, Alberto Cuzzolin, Giovanni Bolcato, Mattia Sturlese, Stefano Moro

Version 1 posted 21 April 2020

609

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Computer Science

Poster

Autoencoding Pixies: Amortised Variational Inference with Graph Convolutions for Functional Distributional Semantics

Guy Emerson

Version 1 posted 02 February 2021

224

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Chemistry

Working Paper

Structure to Property: Machine Learning Methods for Predicting Electronic Properties of Crystals

Shokirbek Shermukhamedov, Dilorom Mamurjonova, Thana Maihom, Michael Probst

Version 1 posted 29 November 2023

115

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Chemistry

Working Paper

Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions

Ganesh Kamath, Alexey Illarionov, Serzhan sakipov, Leonid Pereyaslavets, Igor Kurnikov, Oleg Butin, Ekaterina Voronina, Ilya Ivahnenko, Igor Leontyev, Grzegorz Nawrocki, Mikhail Darkovskiy, Michael Olevanov, Yevhan Cherniavskyi, Christopher Lock, Sean Greenslade, Hulda Chen, Roger Kornberg, Michael Levitt, Boris Fain

Version 1 posted 29 November 2023

144

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Chemistry

Working Paper

Machine learning photodynamics reveals the role of solvent and pressure on the [2+2]- cycloadditions toward cubanes

Jingbai Li, Steven Lopez

Version 1 posted 22 September 2023

255

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Chemistry

Review

Machine learning accelerated photodynamics simulations

Jingbai Li, Steven Lopez

Version 1 posted 23 May 2023

426

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Chemistry

Working Paper

Multi-task ADME/PK Prediction at Industrial Scale: Leveraging Large and Diverse Experimental Datasets

Moritz Walter, Jens Markus Borghardt, Lina Humbeck, Miha Skalic

Version 1 posted 12 January 2024

864

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39 results in neural networks in Keywords: neural networks

MLQD: A package for machine learning-based quantum dissipative dynamics

HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks

Decoding Optical Responses of Contact-Printed Arrays of Thermotropic Liquid Crystals Using Machine Learning: Detection and Reporting of Aqueous Amphiphiles with Enhanced Sensitivity and Selectivity

A Deep-Learning Approach Toward Rational Molecular Docking Protocol Selection

Autoencoding Pixies: Amortised Variational Inference with Graph Convolutions for Functional Distributional Semantics

Structure to Property: Machine Learning Methods for Predicting Electronic Properties of Crystals

Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions

Machine learning photodynamics reveals the role of solvent and pressure on the [2+2]- cycloadditions toward cubanes

Machine learning accelerated photodynamics simulations

Multi-task ADME/PK Prediction at Industrial Scale: Leveraging Large and Diverse Experimental Datasets

39 results in Keywords: neural networks