Search

Accelerated Chemical Reaction Optimization using Multi-Task Learning

Connor Taylor, Kobi Felton, Daniel Wigh, Mohammed Jeraal, Rachel Grainger, Gianni Chessari, Christopher Johnson, Alexei Lapkin

Version 1 posted 30 January 2023

630

Downloads

Theoretical and Computational Chemistry

Working Paper

Multi-Task Deep Neural Networks for Ames Mutagenicity Prediction

María Jimena Martínez, María Virginia Sabando, Axel J. Soto, Carlos Roca, Carlos Requena-Triguero, Nuria E. Campillo, Juan A. Páez, Ignacio Ponzoni

Version 1 posted 04 May 2022

722

Downloads

Biological and Medicinal Chemistry

Working Paper

Don’t overweight weights: Evaluation of weighting strategies for multi-task bioactivity classification models

Lina Humbeck, Tobias Morawietz, Noe Sturm, Adam Zalewski, Simon Harnqvist, Wouter Heyndrickx, Matthew Holmes, Bernd Beck

Version 1 posted 22 October 2021

201

Downloads

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

1,424

Downloads

3

Citations

Theoretical and Computational Chemistry

Working Paper

Multi-task ADME/PK Prediction at Industrial Scale: Leveraging Large and Diverse Experimental Datasets

Moritz Walter, Jens Markus Borghardt, Lina Humbeck, Miha Skalic

Version 1 posted 12 January 2024

1,595

Downloads

1

Citations

Materials Science

Working Paper

Property-Guided Generation of Complex Polymer Topologies Using Variational Autoencoders

Shengli Jiang, Adji Bousso Dieng, Michael Webb

Version 1 posted 20 February 2024

855

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Multi-task Proteochemometric Modelling

Anastasia Pentina, Djork-Arné Clevert

Version 1 posted 16 February 2022

697

Downloads

Biological and Medicinal Chemistry

Working Paper

A Multi-Task Learning Approach for Data Imputation of Compound Bioactivity Values for the SLC Transporter Superfamily

Tarik Cerimagic, Sergey Sosnin, Gerhard Ecker

Version 3 posted 16 April 2025

113

Downloads

Refine Search

8 results in multi-task learning in Keywords: multi-task learning

Accelerated Chemical Reaction Optimization using Multi-Task Learning

Multi-Task Deep Neural Networks for Ames Mutagenicity Prediction

Don’t overweight weights: Evaluation of weighting strategies for multi-task bioactivity classification models

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

Multi-task ADME/PK Prediction at Industrial Scale: Leveraging Large and Diverse Experimental Datasets

Property-Guided Generation of Complex Polymer Topologies Using Variational Autoencoders

Multi-task Proteochemometric Modelling

A Multi-Task Learning Approach for Data Imputation of Compound Bioactivity Values for the SLC Transporter Superfamily

8 results in Keywords: multi-task learning