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Theoretical and Computational Chemistry

Working Paper

Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

Roman Zubatyuk, Justin S. Smith, Jerzy Leszczynski, Olexandr Isayev

Version 2 posted 02 October 2018

1,569

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Theoretical and Computational Chemistry

Working Paper

AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

Samuel Genheden, Amol Thakkar, Veronika Chadimova, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 15 June 2020

2,356

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Biological and Medicinal Chemistry

Working Paper

Prediction of Drug-likeness of Central Nervous System Drug Candidates Using a Feed-Forward Neural Network Based on Chemical Structure

Yi-Gao Yuan, Xiao Wang

Version 2 posted 31 August 2020

684

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Theoretical and Computational Chemistry

Working Paper

Explore the Chemical Space of Linear Alkanes Pyrolysis via Deep Potential Generator

Jinzhe Zeng, Linfeng Zhang, Han Wang, Tong Zhu

Version 1 posted 10 September 2020

1,494

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Catalysis

Working Paper

Efficient machine learning based surrogate models for surface kinetics by approximating the rates of the rate-determining steps

Felix Döppel, Martin Votsmeier

Version 1 posted 29 March 2022

557

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Physical Chemistry

Working Paper

The repetitive local sampling and the local distribution theory

PU TIAN

Version 3 posted 06 October 2021

440

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Theoretical and Computational Chemistry

Working Paper

Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics

Yuanqi Gao, Xian Wang, Nanpeng Yu, Bryan Wong

Version 1 posted 12 September 2022

226

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Theoretical and Computational Chemistry

Working Paper

Bring Chemical Intuition to Chips: Transferable Chemical-intuitive Model to Predict Photophysics of Organic Aggregates

Junyi Gong, Ziwei Deng, Huilin Xie, Zheng Zhao, Ben Zhong Tang

Version 4 posted 16 May 2022

445

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Materials Science

Working Paper

Predicting Poisson's Ratio: A Study of Semi-supervised Anomaly Detection and Supervised Approaches

Raheel Hammad, Sownyak Mondal

Version 2 posted 25 September 2023

223

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Polymer Science

Working Paper

Neural Network-Driven Exploration of Solvophilic Block Size Effects in Polymerization-Induced Self-Assembly: From 2D To 3D Comprehensive Pseudo-Phase Diagram

Erika Paola Fonseca Parra, jihad Oumerri, Ana Arteni Andrea, Jean-Luc Six, Steven Peter Armes, khalid ferji

Version 1 posted 24 September 2024

121

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51 results in neural network in Keywords: neural network

Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

Prediction of Drug-likeness of Central Nervous System Drug Candidates Using a Feed-Forward Neural Network Based on Chemical Structure

Explore the Chemical Space of Linear Alkanes Pyrolysis via Deep Potential Generator

Efficient machine learning based surrogate models for surface kinetics by approximating the rates of the rate-determining steps

The repetitive local sampling and the local distribution theory

Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics

Bring Chemical Intuition to Chips: Transferable Chemical-intuitive Model to Predict Photophysics of Organic Aggregates

Predicting Poisson's Ratio: A Study of Semi-supervised Anomaly Detection and Supervised Approaches

Neural Network-Driven Exploration of Solvophilic Block Size Effects in Polymerization-Induced Self-Assembly: From 2D To 3D Comprehensive Pseudo-Phase Diagram

51 results in Keywords: neural network