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Chemistry

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Deep Learning Model for Predicting Solvation Free Energies in Generic Organic Solvents

Hyuntae Lim, Younjoon Jung

Version 2 posted 20 May 2019

1,102

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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

742

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Chemistry

Working Paper

Deep Generative Models for Ligand-based de Novo Design Applied to Multi-parametric Optimization

Quentin Perron, Olivier Mirguet, Hamza Tajmouati, Adam Skiredj, Anne Rojas, Arnaud Gohier, Pierre Ducrot, Marie-Pierre Bourguignon, Patricia Sansilvestri-Morel, Nicolas Do Huu, Françoise Gellibert, Yann Gaston-Mathé

Version 2 posted 25 January 2021

2,330

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3

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Chemistry

Working Paper

HandMol: Coupling WebXR, AI and HCI technologies for Immersive, Natural, Collaborative and Inclusive Molecular Modeling

Fabio Cortes Rodriguez, Lucien Krapp, Matteo Dal Peraro, Luciano Abriata

Version 1 posted 27 November 2023

259

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Chemistry

Working Paper

AI-driven simulation of stochastic electrochemiluminescence

Klaus Mathwig

Version 1 posted 14 November 2024

156

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Chemistry

Working Paper

CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and AI

Giulia Bellini, Gregor Koch, Frank Girgsdies, Jinhu Dong, Spencer J. Carey, Olaf Timpe, Gudrun Auffermann, Matthias Scheffler, Robert Schlögl, Lucas Foppa, Annette Trunschke

Version 2 posted 17 September 2024

242

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Chemistry

Working Paper

"Amide - amine + alcohol = carboxylic acid." Chemical reactions as linear algebraic analogies in graph neural networks.

Amer El-Samman, Stijn De Baerdemacker

Version 1 posted 19 July 2024

239

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Chemistry

Working Paper

CIAA: Integrated Proteomics and Structural Modeling for Understanding Cysteine Reactivity with Iodoacetamide Alkyne

Lisa Boatner, Jerome Eberhardt, Flowreen Shikwana, Matthew Holcomb, Peiyuan Lee, Kendall Houk, Stefano Forli, Keriann Backus

Version 1 posted 17 January 2025

249

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Chemistry

Working Paper

Paclitaxel Biosynthesis AI Breakthrough

Kevin Kawchak

Version 1 posted 04 October 2024

148

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Chemistry

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

229

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161 results in Artificial Intelligence in Keywords: Artificial Intelligence

Deep Learning Model for Predicting Solvation Free Energies in Generic Organic Solvents

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

Deep Generative Models for Ligand-based de Novo Design Applied to Multi-parametric Optimization

HandMol: Coupling WebXR, AI and HCI technologies for Immersive, Natural, Collaborative and Inclusive Molecular Modeling

AI-driven simulation of stochastic electrochemiluminescence

CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and AI

"Amide - amine + alcohol = carboxylic acid." Chemical reactions as linear algebraic analogies in graph neural networks.

CIAA: Integrated Proteomics and Structural Modeling for Understanding Cysteine Reactivity with Iodoacetamide Alkyne

Paclitaxel Biosynthesis AI Breakthrough

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

161 results in Keywords: Artificial Intelligence