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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

1,335

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Theoretical and Computational Chemistry

Working Paper

Automated Framework for Developing Predictive Machine Learning Models for Data-Driven Drug Discovery

Bruno J. Neves, José T. Moreira-Filho, Arthur C. Silva, Joyce V. V. B. Borba, Melina Mottin, Vinicius Alves, Rodolpho C. Braga, Eugene Muratov, Carolina Andrade

Version 1 posted 07 May 2020

833

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1

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Theoretical and Computational Chemistry

Review

Mutexa: A Computational Ecosystem for Intelligent Protein Engineering

Zhongyue Yang, Qianzhen Shao, Yaoyukun Jiang, Christopher Jurich, Xinchun Ran, Reecan Juarez, Bailu Yan, Sebastian Stull, Anvita Gollu, Ning Ding

Version 1 posted 08 June 2023

610

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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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Materials Science

Working Paper

Generative AI-Driven Molecular Design: Combining Predictive Models and Reinforcement Learning for Tailored Molecule Generation

Miriam Nnadili, Andrew Okafor, Teslim Olayiwola, David Akinpelu, Jose Romagnoli

Version 1 posted 17 November 2023

502

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Theoretical and Computational Chemistry

Working Paper

Photoemission Spectroscopy of Organic Molecules Using Plane-Wave/Pseudopoential Density Functional Theory: A Comprehensive Computational Protocol for Isolated Molecules, Molecular Aggregates and Periodic Systems

Francesco Porcelli, Emanuela Colasante, Francesco Filippone, Giuseppe Mattioli

Version 2 posted 30 October 2024

136

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Analytical Chemistry

Working Paper

Modeling the ionization efficiency of small molecules in positive electrospray ionization

Dimitri Abrahamsson, Lelouda-Athanasia Koronaiou, Trevor Johnson, Dimitra Lambropoulou

Version 2 posted 30 August 2024

188

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7 results in predictive modeling in Keywords: predictive modeling

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

Automated Framework for Developing Predictive Machine Learning Models for Data-Driven Drug Discovery

Mutexa: A Computational Ecosystem for Intelligent Protein Engineering

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

Generative AI-Driven Molecular Design: Combining Predictive Models and Reinforcement Learning for Tailored Molecule Generation

Photoemission Spectroscopy of Organic Molecules Using Plane-Wave/Pseudopoential Density Functional Theory: A Comprehensive Computational Protocol for Isolated Molecules, Molecular Aggregates and Periodic Systems

Modeling the ionization efficiency of small molecules in positive electrospray ionization

7 results in Keywords: predictive modeling