Search

Theoretical and Computational Chemistry

Working Paper

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Jose Jimenez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider

Version 1 posted 19 November 2020

1,180

Downloads

Theoretical and Computational Chemistry

Working Paper

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

Shoichi Ishida, Kei Terayama, ryosuke kojima, Kiyosei Takasu, Yasushi Okuno

Version 1 posted 01 July 2019

978

Downloads

Biological and Medicinal Chemistry

Working Paper

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

David Huang, Sauhaarda (Raunak) Chowdhuri, Andrew Li, Alex Li, Ayush Agrawal, Kameron Gano, Andy Zhu

Version 1 posted 20 October 2022

744

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

Language models can identify enzymatic active sites in protein sequences

Yves Gaetan Nana Teukam, Loïc Kwate Dassi, Matteo Manica, Daniel Probst, Philippe Schwaller, Teodoro Laino

Version 3 posted 02 February 2023

2,572

Downloads

4

Citations

Theoretical and Computational Chemistry

Working Paper

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

David Peter Kovacs, William McCorkindale, Alpha Lee

Version 1 posted 08 October 2020

519

Downloads

Theoretical and Computational Chemistry

Working Paper

CrabNet for explainable deep learning in materials science: bridging the gap between academia and industry

Anthony Wang, Mahamad Salah Mahmoud, Mathias Czasny, Aleksander Gurlo

Version 1 posted 21 October 2021

858

Downloads

Catalysis

Working Paper

Nature of ‎Metal-Support Interaction Discovered by Interpretable Machine ‎Learning

Tairan Wang, Runhai Ouyang, Jianyu Hu, Yutao Wang, Wu Shu, Xuting Chai, Sulei Hu, Wei-Xue Li

Version 2 posted 09 April 2024

1,158

Downloads

Theoretical and Computational Chemistry

Working Paper

Linear Graphlet Models for Accurate and Interpretable Cheminformatics

Michael Tynes, Michael G Taylor, Jan Janssen, Daniel J Burrill, Danny Perez, Ping Yang, Nicholas Lubbers

Version 2 posted 05 August 2024

519

Downloads

Refine Search

8 results in Interpretability in Keywords: Interpretability

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

Language models can identify enzymatic active sites in protein sequences

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

CrabNet for explainable deep learning in materials science: bridging the gap between academia and industry

Nature of ‎Metal-Support Interaction Discovered by Interpretable Machine ‎Learning

Linear Graphlet Models for Accurate and Interpretable Cheminformatics

8 results in Keywords: Interpretability