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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

1,266

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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

1,346

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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

726

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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

3,256

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Biological and Medicinal Chemistry

Working Paper

Deciphering the selectivity of CBL-B inhibitors using all-atom molecular dynamics and machine learning

Feng Zhou, Haolin Du, Weiqiang Fu, Yang Wang, yingsheng zhang

Version 1 posted 24 August 2023

386

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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

571

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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

1,842

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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

222

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Theoretical and Computational Chemistry

Working Paper

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition

Peter B. R. Hartog, Fabian Krüger, Samuel Genheden, Igor V. Tetko

Version 1 posted 03 January 2024

309

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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

772

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13 results in ML in Keywords: ML

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

Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability

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

Deciphering the selectivity of CBL-B inhibitors using all-atom molecular dynamics and machine learning

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

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

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

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition

Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models

13 results in Keywords: ML