Initial Structure to Relaxed Energy (IS2RE)

3 papers with code • 1 benchmarks • 1 datasets

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Libraries

Use these libraries to find Initial Structure to Relaxed Energy (IS2RE) models and implementations

Datasets


Most implemented papers

Simple GNN Regularisation for 3D Molecular Property Prediction & Beyond

Namkyeong/NoisyNodes_Pytorch 15 Jun 2021

From this observation we derive "Noisy Nodes", a simple technique in which we corrupt the input graph with noise, and add a noise correcting node-level loss.

Rotation Invariant Graph Neural Networks using Spin Convolutions

Open-Catalyst-Project/ocp 17 Jun 2021

We introduce a novel approach to modeling angular information between sets of neighboring atoms in a graph neural network.

How Do Graph Networks Generalize to Large and Diverse Molecular Systems?

Open-Catalyst-Project/ocp 6 Apr 2022

Based on this analysis, we identify a smaller dataset that correlates well with the full OC20 dataset, and propose the GemNet-OC model, which outperforms the previous state-of-the-art on OC20 by 16%, while reducing training time by a factor of 10.