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Theoretical and Computational Chemistry

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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

1,111

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7

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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

605

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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

238

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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

148

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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

1,281

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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

1,070

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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

897

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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

1,822

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1

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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

993

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1

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Organic Chemistry

Working Paper

Automated electrosynthesis reaction mining with multimodal large language models (MLLMs)

Shi Xuan Leong, Sergio Pablo-García, Zijian Zhang, Alán Aspuru-Guzik

Version 1 posted 11 July 2024

471

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11 results in data mining in Keywords: data mining

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

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

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

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

Data Mining Crystallization Kinetics

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

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

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

Automated electrosynthesis reaction mining with multimodal large language models (MLLMs)

11 results in Keywords: data mining