Comments (1)
bernstei
commented on August 29, 2024
Can we clean up the huge mess of model, loss, and error table, both in terms of including/not including terms (e.g. virials/stresses), and craziness of overriding the user's choice of MAE vs. RMS when you specify certain loss values?
Can we not just have the user specify the terms they want, and the functional form of the loss (e.g. conventional RMS vs. huber), and the error type, and have everything based on that, rather than an explicit list of particular combinations?
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Related Issues (20)
- Deployment of the MACE Model Without Using ASE HOT 5
- Error while using multihead interface HOT 2
- Segmentation fault during LAMMPS-MACE-CPU run HOT 1
- Problems with parallelization on CPU (Using LAMMPS) HOT 1
- Improve plotting script
- Automatically add parameters to optimizer
- Change stress to virials internally
- ASE documentation update? HOT 4
- Move to ruff for linting and formating? HOT 3
- Tripeptides Data for MACE-OFF Model
- Bug on loading finetuning model HOT 2
- Remove `e3nn` version pin HOT 2
- models created from multihead fine tuning don't work in lammps HOT 6
- universal loss (at least in multi-head-interface branch) does not support per-config weight
- cannot turn off multihead finetuning in multi-head-interface branch HOT 17
- Colab Tutorial Link Does not work HOT 2
- help message for `--pair_repulsion` is wrong HOT 1
- How to use multi-GPUs training with PBS system HOT 20
- [feature suggest] active learning in lammps
- I got Warning pytorch not support instance-level annotations. HOT 1
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