equiformer_v2

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Large performance gap in MD17/22 dataset

4

Thank you for the great work EquiformerV2. When I test its performance on MD17/22 dataset, I find it lags far behind SOTA models like VisNet. For example, in MD22_AT_AT, when...

TommyDzh

Training logs of QM9 dataset for EquiformerV2

4

Hello, thank you for sharing your great work! I was wondering if it would be possible for you to share the training logs, similar to how the logs were provided...

fmocking

e3nn tensors compatibility issue

3

Hi, I am trying to integrate this with the e3nn package. For the SO3Embedding class, how can I convert that to an irrep which is compatible with the convention e3nn?...

liyy2

Incorporating vector node features

1

Hi, nice work! I was wondering what it would take to accommodate for systems with nodes that have additional non-scalar features. Any hints or snippets would be greatly appreciated. Thanks.

patriksimurka

How to use the v2 to train IS2RE datasets?

1

As the title states，How to use the v2 to train IS2RE datasets? I think I need some tutorials.

mumu-1010

Can this model be used for molecule generation?

1

Hi, I've heard of this strong model which can learn atomic coordinates. Now I want to adapt this model for my project, but I find the code is a bit...

Atomu2014

Speed compared to `TorchMD-Net`

1

I wanted to train this network on the spice dataset (similar task where I want to predict forces and energy from structure). I was comparing speed of training with `torchmd-net`...

shenoynikhil

Small equivariant example

7

Hi @yilunliao, Thanks for the nice codebase - I am adapting it for another purpose, and I was running into some issues when checking the outputs are actually equivariant. Are...

DeNeutoy

Multi-node multi-gpu training

1

Could you provide instructions on how to run experiments under the multi-node multi-gpu setting without using the submitit? For example, I have 2 nodes, each of which contains 16 gpus....

gxglxy

some questions

2

Hi , not issues but some questions. 1. Any comparison of the performace to some other SOTA equvariant nets such as MACE or Nequip or sth ? 2. Is MD...

mlfffinder