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interpretable AI

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3 results in Keywords: interpretable AI

Theoretical and Computational Chemistry

Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

Yashaswi Pathak, Siddhartha Laghuvarapu, Sarvesh Mehta, U. Deva Priyakumar

Version 2 posted 10 December 2019

1,418

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Theoretical and Computational Chemistry

Investigating the Reliability and Interpretability of Machine Learning Frameworks for Chemical Retrosynthesis

Friedrich Hastedt, Rowan M. Bailey, Klaus Hellgardt, Sophia N. Yaliraki, Ehecatl Antonio del Rio Chanona, Dongda Zhang

Version 3 posted 12 February 2024

1,409

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Theoretical and Computational Chemistry

"Amide - amine + alcohol = carboxylic acid." Chemical reactions as linear algebraic analogies in graph neural networks.

Amer El-Samman, Stijn De Baerdemacker

Version 1 posted 19 July 2024

270

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