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Theoretical and Computational Chemistry

Working Paper

The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning

Emanuele Criscuolo, Rıza Özçelik, Derek van Tilborg, Francesca Grisoni

Version 1 posted 18 December 2024

228

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Theoretical and Computational Chemistry

Review

Deep learning for low-data drug discovery: hurdles and opportunities

Derek van Tilborg, Helena Brinkmann, Emanuele Criscuolo, Luke Rossen, Rıza Özçelik, Francesca Grisoni

Version 1 posted 25 January 2024

1,336

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3

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Theoretical and Computational Chemistry

Working Paper

Improving Molecular Machine Learning Through Adaptive Subsampling with Active Learning

Yujing Wen, Zhixiong Li, Yan Xiang, Daniel Reker

Version 1 posted 13 February 2023

658

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1

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Theoretical and Computational Chemistry

Working Paper

Multi-Label Classification Models for the Prediction of Cross-Coupling Reaction Conditions

Michael Maser, Alexander Cui, Serim Ryou, Travis DeLano, Yisong Yue, Sarah Reisman

Version 1 posted 15 October 2020

729

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Theoretical and Computational Chemistry

Working Paper

Exposing the limitations of molecular machine learning with activity cliffs.

Derek van Tilborg, Alisa Alenicheva, Francesca Grisoni

Version 3 posted 30 August 2022

2,585

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1

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Theoretical and Computational Chemistry

Working Paper

Interpretable Molecular Property Predictions Using Marginalized Graph Kernels

Yan Xiang, Yu-Hang Tang, Guang Lin, Daniel Reker

Version 1 posted 20 February 2023

467

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Theoretical and Computational Chemistry

Working Paper

MolAnchor – Explaining Compound Predictions Based on Substructures

Alec Lamens, Jürgen Bajorath

Version 1 posted 08 August 2024

232

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Theoretical and Computational Chemistry

Working Paper

Vibrationally Assisted Tunneling through the Bread of a Proton Sandwich - Connections to Dynamic Matching

Yusef Ahmed, Gabe Gomes, Dean Tantillo

Version 1 posted 22 October 2024

593

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Refine Search

8 results in molecular machine learning in Keywords: molecular machine learning

The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning

Deep learning for low-data drug discovery: hurdles and opportunities

Improving Molecular Machine Learning Through Adaptive Subsampling with Active Learning

Multi-Label Classification Models for the Prediction of Cross-Coupling Reaction Conditions

Exposing the limitations of molecular machine learning with activity cliffs.

Interpretable Molecular Property Predictions Using Marginalized Graph Kernels

MolAnchor – Explaining Compound Predictions Based on Substructures

Vibrationally Assisted Tunneling through the Bread of a Proton Sandwich - Connections to Dynamic Matching

8 results in Keywords: molecular machine learning