How to cite this Dataset
Cafiero, Mauricio (2025): Dataset supporting the article 'Variable-temperature token sampling in decoder-GPT molecule-generation can produce more robust and potent virtual screening libraries'. University of Reading. Dataset. https://researchdata.reading.ac.uk/id/eprint/1408
Description
Raw data for virtual screeing libraries generated by a generative, pre-trained transformer-decoder model using variable temperature decoding. In this scheme, various temperature ramps are used during the generation process, such that each token could have a different generation temperature. The model used for this is described in our previous work:
DOI: 10.1021/acs.jcim.4c01309.
Resource Type: | Dataset |
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Creators: | Cafiero, Mauricio |
Rights-holders: | University of Reading |
Data Publisher: | University of Reading |
Publication Year: | 2025 |
Data last accessed: | 2 April 2025 |
DOI: | https://doi.org/10.17864/1947.001408 |
Metadata Record URL: | https://researchdata.reading.ac.uk/id/eprint/1408 |
Organisational units: | Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry |
Participating Organisations: | University of Reading |
Keywords: | GPT, machine learning, drug design |
Rights: | |
Data Availability: | OPEN |