Addressing pathological deficiencies in the simulation of complex charged fluids using neural network force fields
Abstract In this work, we evaluate the capability of Neural Network-based force fields, particularly NeuralIL (J Chem. Inf. Model. 62, 88-101, 2021), to simulate complex charged fluids. We focus on how this novel force field can address several pathological deficiencies of classical force fields for...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-07-01
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| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-025-04482-7 |
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