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Sounds very cool! I'd be interested in looking at the code if you're up for sharing it.

Are you computing the labels using DFT, or with a more exact method?



I work at Schrodinger Inc, collaborating with the people who make TorchANI (https://aiqm.github.io/torchani/). This currently predicts only molecular energies in the public codebase, but I expect they will add electron density using the same framework.

Currently I am using hybrid DFT (wB97X-D) with plans to move up to wB97M-V and possibly Quantum Monte Carlo. The TorchANI group likes wB97X and up-training with DLPNO-CCSD(T).




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