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Theoretical and Computational Chemistry

Working Paper

Deep Learning Metal Complex Properties with Natural Quantum Graphs

Hannes Kneiding, Ruslan Lukin, Lucas Lang, Simen Reine, Thomas Bondo Pedersen, Riccardo De Bin, David Balcells

Version 2 posted 09 November 2022

1,102

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Theoretical and Computational Chemistry

Working Paper

An exhaustive mapping of zeolite-template chemical space

Mingrou Xie, Daniel Schwalbe-Koda, Yolanda M. Semanate-Esquivel, Estafanía Bello-Jurado, Alexander Hoffman, Omar Santiago-Reyes, Cecilia Paris, Manuel Moliner, Rafael Gómez-Bombarelli

Version 1 posted 03 October 2024

310

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Theoretical and Computational Chemistry

Working Paper

Toward High Selectivity of Sensor Arrays: Enhanced Adsorption Interaction and Selectivity of Gas Detection (N2, O2, NO, CO, CO2, NO2, SO2, AlH3, NH3, and PH3) on Transition Metal Dichalcogenides (MoS2, MoSe2, and MoTe2)

Maciej Jan Szary

Version 1 posted 22 February 2024

159

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1

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Materials Chemistry

Working Paper

Exploring Optimized Organic Fluorophore Search Through Simple Experimental Data-Driven VAE

Chengwei Ju, Yuzhi Xu, Yongrui Luo, Bo Li, Weikang Jiang, Jingyu Zhang, Hanzhi Bai, Zhiqiang Wang, Jiankai Ge, Ruiming Lin, Zehan Mi, Haozhe Zhang, Yifeng Tang, Michael Jones, Xiaotian Li, John Zhang

Version 2 posted 08 February 2024

481

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Theoretical and Computational Chemistry

Working Paper

Machine Learning in Prediction of Intrinsic Aqueous Solubility of Drug-like Compounds: Generalization, Complexity or Predictive Ability?

Mario Lovric, Kristina Pavlović, Petar Žuvela, Adrian Spataru, Bono Lučić, Roman Kern, Richard Ming Wah Wong

Version 1 posted 04 August 2020

642

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Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species

Evan Walter Clark Spotte-Smith, Samuel Blau, Xiaowei Xie, Hetal Patel, Mingjian Wen, Brandon Wood, Shyam Dwaraknath, Kristin Persson

Version 3 posted 21 May 2021

1,197

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1

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Organic Chemistry

Working Paper

Self-supervised molecular pretraining strategy for low-resource reaction prediction scenarios

Chengyun Zhang, Xiang Cai, Haoran Qiao, Yun Zhang, Yejian Wu, Xinqiao Wang, Haiying Xie, Feng Luo, Hongliang Duan

Version 2 posted 27 July 2021

708

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Theoretical and Computational Chemistry

Working Paper

Chalcogen Vacancies as Key Drivers of Distinct Physicochemistry in MoS2, MoSe2, and MoTe2 Transition-Metal Dichalcogenide Monolayers

Emilia Piosik, Maciej J. Szary

Version 1 posted 08 November 2024

85

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8 results in Molecules in Keywords: Molecules

Deep Learning Metal Complex Properties with Natural Quantum Graphs

An exhaustive mapping of zeolite-template chemical space

Toward High Selectivity of Sensor Arrays: Enhanced Adsorption Interaction and Selectivity of Gas Detection (N2, O2, NO, CO, CO2, NO2, SO2, AlH3, NH3, and PH3) on Transition Metal Dichalcogenides (MoS2, MoSe2, and MoTe2)

Exploring Optimized Organic Fluorophore Search Through Simple Experimental Data-Driven VAE

Machine Learning in Prediction of Intrinsic Aqueous Solubility of Drug-like Compounds: Generalization, Complexity or Predictive Ability?

Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species

Self-supervised molecular pretraining strategy for low-resource reaction prediction scenarios

Chalcogen Vacancies as Key Drivers of Distinct Physicochemistry in MoS2, MoSe2, and MoTe2 Transition-Metal Dichalcogenide Monolayers

8 results in Keywords: Molecules