Work

Variable-temperature token sampling in decoder-GPT molecule-generation can produce more robust and potent virtual screening libraries

Year: 2025

Type: article

Abstract: values, lower docking scores, and lower synthetic accessibility scores than libraries produced by the other sampling techniques, especially when used with very short prompt-lengths. This work explores several variable-temperature schemes when generating molecules with a GPT and recommends a sigmoidal temperature ramp early in the generation process.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d5cp00692a

Author: Mauricio Cafiero

Institution: University of Reading

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: hybrid

Funder: Royal Society of Chemistry

Award: G8402492538