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8 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

671

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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

1,209

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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

2,612

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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

1,275

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Citations

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

1,069

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Citations

Biological and Medicinal Chemistry

Working Paper

Modern hit-finding with structure-guided de novo design: identification of novel nanomolar adenosine A2A receptor ligands using reinforcement learning

Morgan Thomas, Pierre G. Matricon, Robert J. Gillespie, Maja Napiórkowska, Hannah Neale, Jonathan S. Mason, Jason Brown, Charlotte Fieldhouse, Nigel A. Swain, Tian Geng, Noel M. O'Boyle, Francesca Deflorian, Andreas Bender, Chris de Graaf

Version 2 posted 22 October 2024

757

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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

726

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Citations

Theoretical and Computational Chemistry

Working Paper

fragSMILES: a Chemical String Notation for Advanced Fragment and Chirality Representation

Fabrizio Mastrolorito, Fulvio Ciriaco, Maria Vittoria Togo, Nicola Gambacorta, Daniela Trisciuzzi, Cosimo Damiano Altomare, Nicola Amoroso, Francesca Grisoni, Orazio Nicolotti

Version 2 posted 23 July 2024

318

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8 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

STOUT: SMILES to IUPAC Names Using Neural Machine Translation

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

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

Modern hit-finding with structure-guided de novo design: identification of novel nanomolar adenosine A2A receptor ligands using reinforcement learning

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

fragSMILES: a Chemical String Notation for Advanced Fragment and Chirality Representation

8 results in Keywords: Chemical language model