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Theoretical and Computational Chemistry

Working Paper

Giving Attention to Generative VAE Models for De Novo Molecular Design

Orion Dollar, Nisarg Joshi, David A. C. Beck, Jim Pfaendtner

Version 1 posted 08 February 2021

1,285

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Theoretical and Computational Chemistry

Working Paper

Translating the Molecules: Adapting Neural Machine Translation to Predict IUPAC Names from a Chemical Identifier

Jennifer Handsel, Brian Matthews, Nicola Knight, Simon Coles

Version 1 posted 08 March 2021

567

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1

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Energy

Working Paper

Attention towards chemistry agnostic and explainable battery lifetime prediction

Fuzhan Rahmanian, Robert M. Lee, Dominik Linzner, Kathrin Michel, Leon Merker, Balazs B. Berkes, Leah Nuss, Helge Sören Stein

Version 2 posted 12 December 2023

789

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Physical Chemistry

Working Paper

Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention

Cailum Stienstra, Liam Hebert, Patrick Thomas, Alexander Haack, Jason Guo, Scott Hopkins

Version 2 posted 18 January 2024

753

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Theoretical and Computational Chemistry

Working Paper

AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction

André Brasil Vieira Wyzykowski, Fatemeh Fathi Niazi, Alex Dickson

Version 1 posted 08 October 2024

216

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Theoretical and Computational Chemistry

Working Paper

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,804

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Theoretical and Computational Chemistry

Working Paper

Compositionally-Restricted Attention-Based Network for Materials Property Prediction

Anthony Wang, Steven Kauwe, Ryan Murdock, Taylor Sparks

Version 3 posted 25 March 2021

2,154

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Biological and Medicinal Chemistry

Working Paper

Conditional 𝛽-VAE for De Novo Molecular Generation

Ryan Richards, Austen Groener

Version 1 posted 02 May 2022

1,311

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6

Citations

Theoretical and Computational Chemistry

Working Paper

Modelling local and general quantum mechanical properties with attention-based pooling

David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò

Version 1 posted 08 June 2023

252

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Analytical Chemistry

Working Paper

From Reverse Phase Chromatography to HILIC: Graph Transformers Power Method-Independent Machine Learning of Retention Times

Cailum Stienstra, Emir Nazdrajić, W. Scott Hopkins

Version 2 posted 17 October 2024

157

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10 results in attention in Keywords: attention

Giving Attention to Generative VAE Models for De Novo Molecular Design

Translating the Molecules: Adapting Neural Machine Translation to Predict IUPAC Names from a Chemical Identifier

Attention towards chemistry agnostic and explainable battery lifetime prediction

Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention

AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

Compositionally-Restricted Attention-Based Network for Materials Property Prediction

Conditional 𝛽-VAE for De Novo Molecular Generation

Modelling local and general quantum mechanical properties with attention-based pooling

From Reverse Phase Chromatography to HILIC: Graph Transformers Power Method-Independent Machine Learning of Retention Times

10 results in Keywords: attention