Combination of explainable machine learning and conceptual density functional theory: applications for the study of key solvation mechanisms

Author:

Ho I-Ting1,Matysik Milena2,Herrera Liliana Montano3,Yang Jiyoung4,Guderlei Ralph Joachim2,Laussegger Michael5,Schrantz Bernhard5,Hammer Regine6,Miranda-Quintana Ramón Alain7ORCID,Smiatek Jens89ORCID

Affiliation:

1. Boehringer Ingelheim Pharma GmbH & Co. KG, Global Computational Biology and Digital Sciences, D-88397 Biberach (Riss), Germany

2. Boehringer Ingelheim GmbH & Co. KG, IT RDM Services, D-88397 Biberach (Riss), Germany

3. Boehringer Ingelheim Pharma GmbH & Co. KG, Global Innovation & Alliance Management, D-88397 Biberach (Riss), Germany

4. Boehringer Ingelheim Pharma GmbH & Co. KG, Analytical Development Biologicals, D-88397 Biberach (Riss), Germany

5. Boehringer Ingelheim RCV GmbH & Co. KG, IT RDM Services, A-1121 Vienna, Austria

6. Boehringer Ingelheim GmbH & Co. KG, OneHP Business Unit, D-88397 Biberach (Riss), Germany

7. Department of Chemistry and Quantum Theory Project, University of Florida, FL 32611, USA

8. Boehringer Ingelheim GmbH & Co. KG, Development NCE, D-88397 Biberach (Riss), Germany

9. Institute for Computational Physics, University of Stuttgart, Allmandring 3, D-70569 Stuttgart, Germany

Abstract

We present explainable machine learning approaches for understanding and predicting free energies, enthalpies, and entropies of ion pairing in different solvents.

Funder

University of Florida

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference96 articles.

1. C.Molnar , Interpretable machine learning , Lulu.com, 2020

2. Definitions, methods, and applications in interpretable machine learning

3. Techniques for interpretable machine learning

4. C.Molnar , G.Casalicchio and B.Bischl , Joint European Conference on Machine Learning and Knowledge Discovery in Databases , 2020 , pp. 417–431

5. F.Doshi-Velez and B.Kim , arXiv , 2017 , preprint, arXiv:1702.08608 10.48550/arXiv.1702.08608

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