Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Update EqV2 31M ODAC checkpoint #599

Merged
merged 2 commits into from
Nov 21, 2023
Merged

Update EqV2 31M ODAC checkpoint #599

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
4e31a44
Adds link to updated EqV2 31M checkpoint
abhshkdz Nov 17, 2023
981c7ae
Minor updates to bibtex entries
abhshkdz Nov 17, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
22 changes: 11 additions & 11 deletions MODELS.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -93,7 +93,7 @@ The Open Catalyst 2020 (OC20) dataset is licensed under a [Creative Commons Attr
Please consider citing the following paper in any research manuscript using the
OC20 dataset or pretrained models, as well as the original paper for each model:

```
```bibtex
@article{ocp_dataset,
author = {Chanussot*, Lowik and Das*, Abhishek and Goyal*, Siddharth and Lavril*, Thibaut and Shuaibi*, Muhammed and Riviere, Morgane and Tran, Kevin and Heras-Domingo, Javier and Ho, Caleb and Hu, Weihua and Palizhati, Aini and Sriram, Anuroop and Wood, Brandon and Yoon, Junwoong and Parikh, Devi and Zitnick, C. Lawrence and Ulissi, Zachary},
title = {Open Catalyst 2020 (OC20) Dataset and Community Challenges},
Expand Down Expand Up @@ -126,12 +126,12 @@ The Open Catalyst 2022 (OC22) dataset is licensed under a [Creative Commons Attr
Please consider citing the following paper in any research manuscript using the
OC22 dataset or pretrained models, as well as the original paper for each model:

```
```bibtex
@article{oc22_dataset,
author = {Tran*, Richard and Lan*, Janice and Shuaibi*, Muhammed and Wood*, Brandon and Goyal*, Siddharth and Das, Abhishek and Heras-Domingo, Javier and Kolluru, Adeesh and Rizvi, Ammar and Shoghi, Nima and Sriram, Anuroop and Ulissi, Zachary and Zitnick, C. Lawrence},
title = {The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis},
year = {2022},
journal = {arXiv preprint arXiv:2206.08917},
title = {The Open Catalyst 2022 (OC22) dataset and challenges for oxide electrocatalysts},
journal = {ACS Catalysis},
year={2023},
}
```

Expand All @@ -143,14 +143,14 @@ OC22 dataset or pretrained models, as well as the original paper for each model:

|Model |Checkpoint | Config |
|--- |--- |--- |
|Schnet | [checkpoint](https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/Schnet.pt) | [config](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac/s2ef/schnet.yml) |
|Dimenet++ | [checkpoint](https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/DimenetPP.pt) | [config](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac/s2ef/dpp.yml) |
|SchNet | [checkpoint](https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/Schnet.pt) | [config](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac/s2ef/schnet.yml) |
|DimeNet++ | [checkpoint](https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/DimenetPP.pt) | [config](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac/s2ef/dpp.yml) |
|PaiNN | [checkpoint](https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/PaiNN.pt) | [config](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac/s2ef/painn.yml) |
|Gemnet-OC | [checkpoint](https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/Gemnet-OC.pt) | [config](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac/s2ef/gemnet-oc.yml) |
|GemNet-OC | [checkpoint](https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/Gemnet-OC.pt) | [config](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac/s2ef/gemnet-oc.yml) |
|eSCN | [checkpoint](https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/eSCN.pt) | [config](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac/s2ef/eSCN.yml) |
|EquiformerV2 | [checkpoint](https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/Equiformer_V2.pt) | [config](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac/s2ef/eqv2_31M.yml) |
|EquiformerV2 | [checkpoint](https://dl.fbaipublicfiles.com/dac/checkpoints_20231116/eqv2_31M.pt) | [config](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac/s2ef/eqv2_31M.yml) |
|EquiformerV2 (Large) | [checkpoint](https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/Equiformer_V2_Large.pt) | [config](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac/s2ef/eqv2_153M.yml) |

## IS2RE Direct models

|Model |Checkpoint | Config |
Expand All @@ -163,7 +163,7 @@ The Open DAC 2023 (ODAC23) dataset is licensed under a [Creative Commons Attribu

Please consider citing the following paper in any research manuscript using the ODAC23 dataset:

```
```bibtex
@article{odac23_dataset,
author = {Anuroop Sriram and Sihoon Choi and Xiaohan Yu and Logan M. Brabson and Abhishek Das and Zachary Ulissi and Matt Uyttendaele and Andrew J. Medford and David S. Sholl},
title = {The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture},
Expand Down
8 changes: 1 addition & 7 deletions configs/odac/s2ef/base.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -13,13 +13,7 @@ logger:
name: wandb

task:
dataset: trajectory_lmdb
description: "Regressing to energies and forces for DFT trajectories from ODAC"
type: regression
metric: mae
labels:
- potential energy
grad_input: atomic forces
dataset: lmdb
train_on_free_atoms: True
eval_on_free_atoms: True
primary_metric: forces_mae
Expand Down
20 changes: 10 additions & 10 deletions configs/odac/s2ef/eqv2_31M.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -45,33 +45,33 @@ model:

weight_init: 'uniform' # ['uniform', 'normal']

norm_scale_nodes: 192.561
norm_scale_degree: 21.024127419363214 # Radius = 12, MaxNbrs = 20
avg_num_nodes: 192.561
avg_degree: 21.024127419363214

optim:
batch_size: 6 # 6
eval_batch_size: 4 # 6
batch_size: 1
eval_batch_size: 1
grad_accumulation_steps: 1 # gradient accumulation: effective batch size = `grad_accumulation_steps` * `batch_size` * (num of GPUs)
load_balancing: atoms
num_workers: 8
lr_initial: 0.0004 # [0.0002, 0.0004], eSCN uses 0.0008 for batch size 96

optimizer: AdamW
optimizer_params:
weight_decay: 0.2
weight_decay: 0.3
scheduler: LambdaLR
scheduler_params:
lambda_type: cosine
warmup_factor: 0.2
warmup_epochs: 0.01
lr_min_factor: 0.01
lr_min_factor: 0.01

max_epochs: 1
force_coefficient: 100
energy_coefficient: 4
max_epochs: 3
force_coefficient: 200
energy_coefficient: 1
clip_grad_norm: 100
ema_decay: 0.999
loss_energy: mae
loss_force: l2mae

eval_every: 2500 # 5000
eval_every: 5000