3 ms·
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?
by c1ccccc1 6y ago
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?
- comicjk 6y agoI work at Schrodinger Inc, collaborating with the people who make TorchANI (https://aiqm.github.io/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).