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Theoretical and Computational Chemistry

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Growing pains: Reacting to negative impacts of deep learning on machine learning for chemistry

Daniel Probst

Version 1 posted 23 November 2022

412

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2

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Materials Science

Working Paper

Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases

Massimiliano Lupo Pasini, GS Jung, Stephan Irle

Version 2 posted 25 October 2022

302

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Theoretical and Computational Chemistry

Working Paper

Towards autonomous analysis of Chemical Exchange Saturation Transfer experiments using Deep Neural Networks

Gogulan Karunanithy, Tairan Yuwen, Lewis E Kay, D Flemming Hansen

Version 1 posted 15 December 2021

348

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1

Citations

Catalysis

Working Paper

Data-centric heterogeneous catalysis: identifying rules and materials genes of alkane selective oxidation

Lucas Foppa, Frederik Rüther, Michael Geske, Gregor Koch, Frank Girgsdies, Pierre Kube, Spencer Carey, Michael Hävecker, Olaf Timpe, Andrey Tarasov, Matthias Scheffler, Frank Rosowski, Robert Schlögl, Annette Trunschke

Version 1 posted 31 October 2022

350

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Theoretical and Computational Chemistry

Working Paper

Deep Generative Models for Ligand-based de Novo Design Applied to Multi-parametric Optimization

Quentin Perron, Olivier Mirguet, Hamza Tajmouati, Adam Skiredj, Anne Rojas, Arnaud Gohier, Pierre Ducrot, Marie-Pierre Bourguignon, Patricia Sansilvestri-Morel, Nicolas Do Huu, Françoise Gellibert, Yann Gaston-Mathé

Version 2 posted 25 January 2021

2,206

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Suggestions for second-pass anti-COVID-19 drugs based on the Artificial Intelligence measures of molecular similarity, shape and pharmacophore distribution.

Martyna Moskal, Wiktor Beker, Rafał Roszak, Ewa P. Gajewska, Agnieszka Wołos, Karol Molga, Sara Szymkuć, Grzegorz Grynkiewicz, Bartosz Grzybowski

Version 2 posted 17 April 2020

2,469

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6

Citations

Theoretical and Computational Chemistry

Working Paper

Identifying Novel Inhibitors for Hepatic Organic Ani-on Transporting Polypeptides by Machine-learning based Virtual Screening

Alzbeta Tuerkova, Brandon Bongers, Ulf Norinder, Orsolya Ungvári, Virag Szekely, Andrey Tarnovskiy, Gergely Szakács, Csilla Özvegy-Laczka, Gerard J. P. van Westen, Barbara Zdrazil

Version 1 posted 07 December 2021

372

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Theoretical and Computational Chemistry

Working Paper

A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules

Oscar Méndez-Lucio, Mazen Ahmad, Ehecatl Antonio del Rio-Chanona, Jörg Kurt Wegner

Version 1 posted 20 April 2021

5,077

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Theoretical and Computational Chemistry

Working Paper

An open-source framework for fast-yet-accurate calculation of quantum mechanical features

Eike Caldeweyher, Christoph Bauer, Ali Soltani Tehrani

Version 1 posted 06 December 2021

445

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Analytical Chemistry

Working Paper

Screening Unknown Novel Psychoactive Substances Using GC-MS Based Machine Learning

Swee Liang Wong, Justin Tan, Li Teng Ng, Jonathan Pan

Version 2 posted 02 November 2022

392

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1

Citations

Refine Search

115 results in Artificial intelligence in Keywords: Artificial intelligence

Growing pains: Reacting to negative impacts of deep learning on machine learning for chemistry

Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases

Towards autonomous analysis of Chemical Exchange Saturation Transfer experiments using Deep Neural Networks

Data-centric heterogeneous catalysis: identifying rules and materials genes of alkane selective oxidation

Deep Generative Models for Ligand-based de Novo Design Applied to Multi-parametric Optimization

Suggestions for second-pass anti-COVID-19 drugs based on the Artificial Intelligence measures of molecular similarity, shape and pharmacophore distribution.

Identifying Novel Inhibitors for Hepatic Organic Ani-on Transporting Polypeptides by Machine-learning based Virtual Screening

A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules

An open-source framework for fast-yet-accurate calculation of quantum mechanical features

Screening Unknown Novel Psychoactive Substances Using GC-MS Based Machine Learning

115 results in Keywords: Artificial intelligence