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Materials Chemistry

Working Paper

PMTransformer: Universal Transfer Learning and Cross-material Few-shot Learning in Porous Materials

Hyunsoo Park, Yeonghun Kang, Jihan Kim

Version 1 posted 27 April 2023

802

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1

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Theoretical and Computational Chemistry

Working Paper

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

Jiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist

Version 1 posted 12 March 2024

412

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Theoretical and Computational Chemistry

Working Paper

Refining EI-MS library search results through atomic-level insights

Umit Volkan Ucak, Islambek Ashyrmamatov, Juyong Lee

Version 2 posted 14 May 2024

152

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Theoretical and Computational Chemistry

Working Paper

Investigating the Reliability and Interpretability of Machine Learning Frameworks for Chemical Retrosynthesis

Friedrich Hastedt, Rowan M. Bailey, Klaus Hellgardt, Sophia N. Yaliraki, Ehecatl Antonio del Rio Chanona, Dongda Zhang

Version 3 posted 12 February 2024

804

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Theoretical and Computational Chemistry

Working Paper

Expanding the chemical space using a Chemical Reaction Knowledge Graph

Emma Rydholm, Tomas Bastys, Emma Svensson, Christos Kannas, Ola Engkvist, Thierry Kogej

Version 1 posted 25 August 2023

558

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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

1,141

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5

Citations

Theoretical and Computational Chemistry

Working Paper

Retrosynthetic reaction pathway prediction through neural machine translation of atomic environments

Umit Volkan Ucak, Islambek Ashyrmamatov, Junsu Ko, Juyong Lee

Version 4 posted 16 February 2022

1,117

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Theoretical and Computational Chemistry

Working Paper

Struct2IUPAC -- Transformer-Based Artificial Neural Network for the Conversion Between Chemical Notations

Lev Krasnov, Ivan Khokhlov, Maxim Fedorov, Sergey Sosnin

Version 2 posted 12 January 2021

946

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network for Structure Constrained Molecular Optimization

Jiazhen He, Felix Mattsson, Marcus Forsberg, Esben Jannik Bjerrum, Ola Engkvist, eva nittinger, Christian Tyrchan, Werngard Czechtizky

Version 1 posted 15 April 2021

820

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3

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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

650

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35 results in Transformer in Keywords: Transformer

PMTransformer: Universal Transfer Learning and Cross-material Few-shot Learning in Porous Materials

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

Refining EI-MS library search results through atomic-level insights

Investigating the Reliability and Interpretability of Machine Learning Frameworks for Chemical Retrosynthesis

Expanding the chemical space using a Chemical Reaction Knowledge Graph

Conditional 𝛽-VAE for De Novo Molecular Generation

Retrosynthetic reaction pathway prediction through neural machine translation of atomic environments

Struct2IUPAC -- Transformer-Based Artificial Neural Network for the Conversion Between Chemical Notations

Transformer Neural Network for Structure Constrained Molecular Optimization

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

35 results in Keywords: Transformer