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Theoretical and Computational Chemistry

Working Paper

A Quick Policy to Filter Reactions Based on Feasibility in AI-Guided Retrosynthetic Planning

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 25 November 2020

1,036

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4

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Organometallic Chemistry

Working Paper

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Version 1 posted 27 November 2019

1,637

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Theoretical and Computational Chemistry

Working Paper

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

Onur Çaylak, Anil Yaman, Björn Baumeier

Version 1 posted 20 December 2018

710

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Theoretical and Computational Chemistry

Working Paper

Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning

Stefan Gugler, Jon Paul Janet, Heather Kulik

Version 1 posted 17 June 2019

725

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Theoretical and Computational Chemistry

Working Paper

Is Domain Knowledge Necessary for Machine Learning Materials Properties?

Ryan Murdock, Steven Kauwe, Anthony Wang, Taylor Sparks

Version 1 posted 21 February 2020

1,083

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2

Citations

Theoretical and Computational Chemistry

Working Paper

A comparative study of different machine learning methods for dissipative quantum dynamics

Luis E. Herrera Rodr ́ıguez, Arif Ullah, Kennet J. Rueda Espinosa, Pavlo O. Dral, Alexei A. Kananenka

Version 2 posted 13 September 2022

286

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Theoretical and Computational Chemistry

Review

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Akshay Krishna Ammothum Kandy, Kevin Rossi, Alexis Raulin-Foissac, Ga ́etan Laurens, Julien Lam

Version 3 posted 21 April 2023

481

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Biological and Medicinal Chemistry

Working Paper

Generative AI Design and Exploration of Nucleoside Analogs

Damien Dablain, Geoffrey Siwo, Nitesh Chawla

Version 1 posted 02 November 2021

714

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Many-body interactions and deep neural network potentials for water

Yaoguang Zhai, Richa Rashmi, Etienne Palos, Francesco Paesani

Version 1 posted 21 March 2024

409

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Theoretical and Computational Chemistry

Working Paper

Deep Learning-Driven Prediction of Chemical Addition Patterns for Carboncones and Fullerenes

Zhengda Li, Xuyang Chen, Yang Wang

Version 1 posted 07 June 2024

138

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Refine Search

43 results in Neural Networks in Keywords: Neural Networks

A Quick Policy to Filter Reactions Based on Feasibility in AI-Guided Retrosynthetic Planning

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning

Is Domain Knowledge Necessary for Machine Learning Materials Properties?

A comparative study of different machine learning methods for dissipative quantum dynamics

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Generative AI Design and Exploration of Nucleoside Analogs

Many-body interactions and deep neural network potentials for water

Deep Learning-Driven Prediction of Chemical Addition Patterns for Carboncones and Fullerenes

43 results in Keywords: Neural Networks