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6 results in Keywords: Chemical language model

Biological and Medicinal Chemistry

Working Paper

Perplexity-based molecule ranking and bias estimation of chemical language models

Michael Moret, Francesca Grisoni, Paul Katzberger, Gisbert Schneider

Version 2 posted 28 October 2021

610

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Biological and Medicinal Chemistry

Working Paper

Leveraging molecular structure and bioactivity with chemical language models for drug design

Michael Moret, Francesca Grisoni, Cyrill Brunner, Gisbert Schneider

Version 1 posted 04 October 2021

1,079

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Biological and Medicinal Chemistry

Working Paper

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Michael Moret, Lukas Friedrich, Francesca Grisoni, Daniel Merk, Gisbert Schneider

Version 1 posted 07 November 2019

1,201

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Biological and Medicinal Chemistry

Working Paper

PromptSMILES: Prompting for scaffold decoration and fragment linking in chemical language models

Morgan Thomas, Mazen Ahmad, Gary Tresadern, Gianni de Fabritiis

Version 1 posted 06 March 2024

511

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Theoretical and Computational Chemistry

Working Paper

STOUT: SMILES to IUPAC Names Using Neural Machine Translation

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck

Version 2 posted 23 March 2021

2,280

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Theoretical and Computational Chemistry

Working Paper

Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules

Jun Xia, Chengshuai Zhao, Bozhen Hu, Zhangyang Gao, Cheng Tan, Yue Liu, Siyuan Li, Stan Z. Li

Version 1 posted 13 April 2023

480

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6 results in Chemical language model in Keywords: Chemical language model

Perplexity-based molecule ranking and bias estimation of chemical language models

Leveraging molecular structure and bioactivity with chemical language models for drug design

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

PromptSMILES: Prompting for scaffold decoration and fragment linking in chemical language models

STOUT: SMILES to IUPAC Names Using Neural Machine Translation

Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules

6 results in Keywords: Chemical language model