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PolyGET: Accelerating Polymer Simulations by Accurate and Generalizable Forcefield with Equivariant Transformer
Machine learning (ML) forcefields have been developed to achieve both the accuracy of ab initio methods and the efficiency of empirical force fields.
Polymer Informatics with Multi-Task Learning
Compared to conventional single-task learning models (that are trained on individual property datasets independently), the multi-task approach is accurate, efficient, scalable, and amenable to transfer learning as more data on the same or different properties become available.
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