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7 results in Keywords: BERT

Theoretical and Computational Chemistry

Working Paper

Predicting solvents with the help of Artificial Intelligence

Oliver Tobias Schilter, Carlo Baldassari, Teodoro Laino, Philippe Schwaller

Version 1 posted 11 August 2023

818

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Theoretical and Computational Chemistry

Working Paper

Unsupervised Attention-Guided Atom-Mapping

Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, Teodoro Laino

Version 1 posted 14 May 2020

3,558

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Citations

Theoretical and Computational Chemistry

Working Paper

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond

Version 4 posted 11 December 2020

5,249

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Physical Chemistry

Working Paper

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

Jiahui Yu, Chengwei Zhang, Yingying Cheng, Yun-Fang Yang, Yuan-Bin She, Fengfan Liu, Weike Su, An Su

Version 3 posted 06 October 2022

859

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Chemical Engineering and Industrial Chemistry

Working Paper

Global Reactivity Models are Impactful in Industrial Synthesis Applications

Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil Nugmanov, Andrey Gedich, Sairam Menon, zhicai Shi, Jörg Wegner

Version 2 posted 27 October 2022

1,263

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Theoretical and Computational Chemistry

Working Paper

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond

Version 1 posted 26 November 2020

2,176

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Theoretical and Computational Chemistry

Working Paper

Prediction of Chemical Reaction Yields using Deep Learning

Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond

Version 2 posted 12 October 2020

4,124

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7 results in BERT in Keywords: BERT

Predicting solvents with the help of Artificial Intelligence

Unsupervised Attention-Guided Atom-Mapping

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

Global Reactivity Models are Impactful in Industrial Synthesis Applications

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

Prediction of Chemical Reaction Yields using Deep Learning

7 results in Keywords: BERT