A unified AI framework for solubility prediction across organic solvents

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Vassileiou, Antony D. and Robertson, Murray N. and Wareham, Bruce G. and Soundaranathan, Mithushan and Ottoboni, Sara and Florence, Alastair J. and Hartwig, Thoralf and Johnston, Blair F. (2022) A unified AI framework for solubility prediction across organic solvents. In: CMAC Annual Open Day 2022, 2022-05-16 - 2022-05-18.

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Abstract

We report on the use of a single, unified dataset for machine learning (ML)-driven solubility prediction across the chemical space. This was a departure from the solvent-specific datasets more commonly used.

ORCID iDs

Vassileiou, Antony D. ORCID logoORCID: https://orcid.org/0000-0001-8146-8972, Robertson, Murray N. ORCID logoORCID: https://orcid.org/0000-0001-9543-7667, Wareham, Bruce G. ORCID logoORCID: https://orcid.org/0000-0002-8732-5013, Soundaranathan, Mithushan, Ottoboni, Sara ORCID logoORCID: https://orcid.org/0000-0002-2792-3011, Florence, Alastair J. ORCID logoORCID: https://orcid.org/0000-0002-9706-8364, Hartwig, Thoralf and Johnston, Blair F. ORCID logoORCID: https://orcid.org/0000-0001-9785-6822;
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