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Last before Christmas 😃:
Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach.

doi.org/10.26434/chemrxiv-2023

Our end-to-end parameterization approach eliminates the need for expert-defined procedures and enhances the accuracy and transferability of the GAFF force field across a broader range of molecular complexes.

Nice /#compchem interdisciplinary collaboration.

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