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 |
|---|---|
| Creators: | Cafiero, Mauricio  ORCID: https://orcid.org/0000-0002-4895-1783 |
| Rights-holders: | University of Reading |
| Data Publisher: | University of Reading |
| Publication Year: | 2025 |
| Data last accessed: | 3 November 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 |
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