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Machine learning models trained on large-scale crystallographic datasets can predict small molecule melting points, which can subsequently be used alongside the general solubility equation to predict aqueous thermodynamic solubilities. Novelty: ClaimNovelty.METHODOLOGICAL. Consensus alignment: ConsensusAlignment.NEUTRAL.

May 1, 2023Journal of Chemical Information and Modeling

Building Machine Learning Small Molecule Melting Points and Solubility Models Using CCDC Melting Points Dataset

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XZXiang‐Wei Zhu VPValery Polyakov KBKrishna Bajjuri

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Cite This Study

Zhu et al. (2023) studied this question.

synapsesocial.com/papers/6a219bcf5c0c8498e2582ec0 https://doi.org/10.1021/acs.jcim.3c00308

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May 1, 2023Journal of Chemical Information and Modeling

Building Machine Learning Small Molecule Melting Points and Solubility Models Using CCDC Melting Points Dataset

View Full Paper

Ask AI

Bookmark

Authors

XZXiang‐Wei Zhu VPValery Polyakov KBKrishna Bajjuri

Discussion

Member takes

Overview

Key Points

Key points are not available for this paper at this time.

Cite This Study

Zhu et al. (2023) studied this question.

synapsesocial.com/papers/6a219bcf5c0c8498e2582ec0 https://doi.org/10.1021/acs.jcim.3c00308

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