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Materials Science

Working Paper

RFNET: Integrating Rich Features into Neural Networks for Band Gap Prediction of Perovskite Crystals

Kun Zhang, Yang Yu, Minyan Li, Yifan Pang, Zhi Xu, Tao You, Kai Wang, Hui Liu

Version 1 posted 07 February 2023

247

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Theoretical and Computational Chemistry

Working Paper

Graph comparison of molecular crystals in band gap prediction using neural networks

Takuya Taniguchi, Mayuko Hosokawa, Toru Asahi

Version 2 posted 18 July 2023

353

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Biological and Medicinal Chemistry

Working Paper

Online triplet contrastive learning enables efficient cliff awareness in molecular activity prediction

Wan Xiang Shen, Chao Cui, Xiang Cheng Shi, Yan Bing Zhang, Jie Wu, Yu Zong Chen

Version 1 posted 29 May 2023

386

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1

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Catalysis

Working Paper

Graph neural network-accelerated multitasking genetic algorithm for optimizing PdxTi1–xHy surface under various CO2 reduction reaction conditions

Changzhi Ai, Shuang Han, Xin Yang, Tejs Vegge, Heine Anton Hansen

Version 1 posted 25 August 2023

238

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Theoretical and Computational Chemistry

Working Paper

A Universal Deep Learning Framework based on Graph Neural Network for Virtual Co-Crystal Screening

Yuanyuan Jiang, Jiali Guo, Yjing Liu, Yanzhi Guo, Menglong Li, Xuemei Pu

Version 1 posted 05 January 2021

787

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Theoretical and Computational Chemistry

Working Paper

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Shree Sowndarya S. V., Jeffrey Law, Charles Tripp, Dmitry Duplyakin, Erotokritos Skordilis, David Biagioni, Robert Paton, Peter St. John

Version 1 posted 15 December 2021

691

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Theoretical and Computational Chemistry

Working Paper

Generating Transition States of Isomerization Reactions with Deep Learning

Lagnajit Pattanaik, John Ingraham, Colin Grambow, William H. Green

Version 2 posted 18 May 2020

911

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Materials Science

Working Paper

Evaluating Generalized Feature Importance via Performance Assessment of Machine Learning Models for Predicting Elastic Properties of Materials

Suvo Banik, Karthik Balasubramanian, Sukriti Manna, Sybil Derrible, Subramanian Sankaranarayananan

Version 2 posted 26 June 2023

403

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Invariant Features for Accurate Predictions of Quantum Chemical UV-vis Spectra of Organic Molecules

Justin Baker, Massimiliano Lupo Pasini, Cory Hauck

Version 1 posted 09 November 2023

153

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Theoretical and Computational Chemistry

Working Paper

Bidirectional Graphormer for Reactivity Understanding: neural network trained to reaction atom-to-atom mapping task

Ramil Nugmanov, Natalia Dyubankova, Andrey Gedich, Joerg Kurt Wegner

Version 1 posted 21 March 2022

698

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32 results in Graph neural network in Keywords: Graph neural network

RFNET: Integrating Rich Features into Neural Networks for Band Gap Prediction of Perovskite Crystals

Graph comparison of molecular crystals in band gap prediction using neural networks

Online triplet contrastive learning enables efficient cliff awareness in molecular activity prediction

Graph neural network-accelerated multitasking genetic algorithm for optimizing PdxTi1–xHy surface under various CO2 reduction reaction conditions

A Universal Deep Learning Framework based on Graph Neural Network for Virtual Co-Crystal Screening

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Generating Transition States of Isomerization Reactions with Deep Learning

Evaluating Generalized Feature Importance via Performance Assessment of Machine Learning Models for Predicting Elastic Properties of Materials

Invariant Features for Accurate Predictions of Quantum Chemical UV-vis Spectra of Organic Molecules

Bidirectional Graphormer for Reactivity Understanding: neural network trained to reaction atom-to-atom mapping task

32 results in Keywords: Graph neural network