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predictive models

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8 results in Keywords: predictive models

Chemistry

Working Paper

Explaining and avoiding failures modes in goal-directed generation

Maxime Langevin, Rodolphe Vuilleumier, Marc Bianciotto

Version 2 posted 10 November 2021

887

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Mathematics

Working Paper

Big Data in Sports: Predictive Models for Basketball Player's Performance

Dae-Jin Lee, Garritt L. Page

Version 1 posted 13 June 2021

748

Downloads

Citations

Chemistry

Working Paper

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 27 September 2019

1,475

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Chemistry

Working Paper

A reactivity map for oxidative addition enables quantitative predictions for multiple catalytic reaction classes

Jingru Lu, Sofia Donnecke, Irina Paci, David Leitch

Version 2 posted 26 August 2021

1,509

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Chemistry

Working Paper

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 3 posted 21 April 2020

2,308

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Chemistry

Working Paper

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy Cornell, Matteo Manica

Version 4 posted 29 October 2021

1,093

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Chemistry

Working Paper

A polynomial equation devised using machine learning to predict the antibacterial activity of silver nanoparticles

Tarun Mateti, Venkat Tummala, Veera Raghav Reddy Y, Rekha Gopalkrishna Pai, Praveen Kumar, Prasoon Agarwal

Version 1 posted 05 October 2023

354

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Chemistry

Review

Protein Representations: Encoding Biological Information for Machine Learning in Biocatalysis

David Harding-Larsen, Jonathan Funk, Niklas Gesmar Madsen, Hani Gharabli, Carlos G. Acevedo-Rocha, Stanislav Mazurenko, Ditte Hededam Welner

Version 1 posted 03 April 2024

1,139

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8 results in predictive models in Keywords: predictive models

Explaining and avoiding failures modes in goal-directed generation

Big Data in Sports: Predictive Models for Basketball Player's Performance

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

A reactivity map for oxidative addition enables quantitative predictions for multiple catalytic reaction classes

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

A polynomial equation devised using machine learning to predict the antibacterial activity of silver nanoparticles

Protein Representations: Encoding Biological Information for Machine Learning in Biocatalysis

8 results in Keywords: predictive models