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Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model

Lookup NU author(s): Josh HortonORCiD, Dr Daniel ColeORCiD

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This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).

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Author(s): Wang L, Alibay I, Behara PK, Boothroyd S, Cavender CE, Horton JT, McIsaac AR, Mitchell A, Morales B, Thompson MW, Wagner JR, Westbrook BR, Bayly CI, Chodera JD, Cole DJ, Eastwood JRB, Shirts MR, Mobley DL

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Theory and Computation

Year: 2026

Volume: 22

Issue: 9

Pages: 4507-4531

Print publication date: 12/05/2026

Online publication date: 21/04/2026

Acceptance date: 07/04/2026

Date deposited: 21/04/2026

ISSN (print): 1549-9618

ISSN (electronic): 1549-9626

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jctc.6c00169

DOI: 10.1021/acs.jctc.6c00169

ePrints DOI: 10.57711/0w5m-s529

Data Access Statement: All data are publicly available, along with scripts and environments for reproducing the training and benchmarking of AshGC and Sage2.3.0 at https://github.com/openforcefield/ashgc v1.0-fitandhttps://github.com/openforcefield/ash-sage-rc2respectively

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