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Theoretical and Computational Chemistry

Working Paper

Investigations into the efficiency of computer-aided synthesis planning

Peter B.R. Hartog, Annie M. Westerlund, Igor V. Tetko, Samuel Genheden

Version 1 posted 14 October 2024

131

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Biological and Medicinal Chemistry

Working Paper

The Third CACHE Challenge – Finding Ligands Targeting the Macrodomain of SARS-CoV-2 NSP3 Using AI-inspired and Knowledge-Based Approaches.

Suneel Kumar B.V.S, Ophélie Rostaing, Mihai Burai-Patrascu, Matej Janezic, Antoine Moitessier, Joshua Pottel, Nicolas Moitessier

Version 1 posted 12 February 2024

248

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Materials Science

Working Paper

Nickel Supported on Mesoporous Zirconium Oxide by Atomic Layer Deposition: Initial Fixed-Bed Reactor Study

Riikka Puurunen, Pauline Voigt, Eero Haimi, Jouko Lahtinen, You Wayne Cheah, Eveliina Mäkelä, Tiia Viinikainen

Version 2 posted 05 December 2018

1,261

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Theoretical and Computational Chemistry

Working Paper

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

Brajesh Rai, Vishnu Sresht, Qingyi Yang, Rayomond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken

Version 1 posted 24 December 2020

1,315

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Analytical Chemistry

Working Paper

Functional Group Identification for FTIR Spectra Using Image-Based Machine Learning Models

Abigail Enders, Nicole North, Chase Fensore, Juan Velez-Alvarez, Heather Allen

Version 1 posted 11 March 2021

3,181

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Theoretical and Computational Chemistry

Working Paper

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

Version 1 posted 14 November 2022

565

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Physical Chemistry

Review

Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks

Hanne S. Antila, Batuhan Kav, Markus S. Miettinen, Hector Martinez-Seara, Pavel Jungwirth, O. H. Samuli Ollila

Version 1 posted 22 March 2022

214

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Theoretical and Computational Chemistry

Working Paper

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,804

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Theoretical and Computational Chemistry

Working Paper

Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability

Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev, Pavlo O. Dral

Version 1 posted 23 July 2021

715

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Theoretical and Computational Chemistry

Working Paper

Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models

Yuxinxin Chen, Yi-Fan Hou, Olexandr Isayev, Pavlo O. Dral

Version 2 posted 04 November 2024

639

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12 results in ML in Keywords: ML

Investigations into the efficiency of computer-aided synthesis planning

The Third CACHE Challenge – Finding Ligands Targeting the Macrodomain of SARS-CoV-2 NSP3 Using AI-inspired and Knowledge-Based Approaches.

Nickel Supported on Mesoporous Zirconium Oxide by Atomic Layer Deposition: Initial Fixed-Bed Reactor Study

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

Functional Group Identification for FTIR Spectra Using Image-Based Machine Learning Models

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability

Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models

12 results in Keywords: ML