Search

Catalysis

Working Paper

Data-driven design of bi-selective OSDAs for intergrowth zeolites

Daniel Schwalbe-Koda, Avelino Corma, Yuriy Román-Leshkov, Manuel Moliner, Rafael Gómez-Bombarelli

Version 1 posted 24 September 2021

1,237

Downloads

Theoretical and Computational Chemistry

Working Paper

Thinking Globally, Acting Locally: On the Issue of Training Set Imbalance and the Case for Local Machine Learning Models in Chemistry

Mojtaba Haghighatlari, Ching-Yen Shih, Johannes Hachmann

Version 2 posted 29 October 2019

1,082

Downloads

7

Citations

Theoretical and Computational Chemistry

Working Paper

A Physics-Infused Deep Learning Model for the Prediction of Refractive Indices and Its Use for the Large-Scale Screening of Organic Compound Space

Mojtaba Haghighatlari, Gaurav Vishwakarma, Mohammad Atif Faiz Afzal, Johannes Hachmann

Version 1 posted 08 July 2019

969

Downloads

1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Data Mining Crystallization Kinetics

Cameron Brown, Diego Maldonado, Antony Vassileiou, Blair Johnston, Alastair Florence

Version 3 posted 11 August 2020

1,062

Downloads

Theoretical and Computational Chemistry

Working Paper

Solving the Colouring Problem in Half-Heusler Structures: Machine-Learning Predictions and Experimental Validation

Alexander Gzyl, Anton Oliynyk, Lawrence Adutwum, Arthur Mar

Version 1 posted 28 March 2019

591

Downloads

Theoretical and Computational Chemistry

Working Paper

ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data

Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy, Ramachandran Subramanian, Bhargava Urala Kota, Aditya Sonpal, Srirangaraj Setlur, Johannes Hachmann

Version 1 posted 26 June 2019

1,805

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Transform Descriptors for template free reaction classification

Alexander B. E. Minidis, Fernando F. Huerta

Version 1 posted 29 June 2023

175

Downloads

Theoretical and Computational Chemistry

Working Paper

Predicting the Partitioning Behavior of Per- and Poly-Alkyl Substances (PFAS) on Liquid-Solid Interface for Carbon and Mineral Based Surfaces using Multivariate Linear Regression Models with K-Fold Cross Validation.

Harsh Patel, Hyo-shin Park, Renzun Zhao

Version 1 posted 19 July 2022

215

Downloads

Organic Chemistry

Working Paper

Exploration of bioinformatic domain based on data mining, reaction and enzyme promiscuity predictions

Chonghuan Zhang, Qianyue Zhang, Alexei Lapkin

Version 1 posted 11 July 2023

137

Downloads

Chemical Education

Working Paper

An Integrative Drug Repurposing Pipeline Using KNIME and Programmatic Data Access: A Case Study on COVID-19 Data

Alzbeta Tuerkova, Barbara Zdrazil

Version 1 posted 22 July 2020

884

Downloads

Refine Search

10 results in data Mining in Keywords: data Mining

Data-driven design of bi-selective OSDAs for intergrowth zeolites

Thinking Globally, Acting Locally: On the Issue of Training Set Imbalance and the Case for Local Machine Learning Models in Chemistry

A Physics-Infused Deep Learning Model for the Prediction of Refractive Indices and Its Use for the Large-Scale Screening of Organic Compound Space

Data Mining Crystallization Kinetics

Solving the Colouring Problem in Half-Heusler Structures: Machine-Learning Predictions and Experimental Validation

ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data

Transform Descriptors for template free reaction classification

Predicting the Partitioning Behavior of Per- and Poly-Alkyl Substances (PFAS) on Liquid-Solid Interface for Carbon and Mineral Based Surfaces using Multivariate Linear Regression Models with K-Fold Cross Validation.

Exploration of bioinformatic domain based on data mining, reaction and enzyme promiscuity predictions

An Integrative Drug Repurposing Pipeline Using KNIME and Programmatic Data Access: A Case Study on COVID-19 Data

10 results in Keywords: data Mining