HydroNet: Benchmark Tasks for Preserving Long-range Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data, at the 34th Conference on Neural Information Processing Systems (NuerIPS), Workshop on Machine Learning and the Physical Sciences [https://arxiv.org/abs/2012.00131]
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Write a reward that uses the TTM potential on the inverted structure #4
Could be a good alternative to trying to make a really good MPNN for predicting energy.