Initial Structure to Relaxed Energy (IS2RE), Direct
5 papers with code • 1 benchmarks • 1 datasets
Benchmarks
These leaderboards are used to track progress in Initial Structure to Relaxed Energy (IS2RE), Direct
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OC20
Most implemented papers
Benchmarking Graphormer on Large-Scale Molecular Modeling Datasets
This technical note describes the recent updates of Graphormer, including architecture design modifications, and the adaption to 3D molecular dynamics simulation.
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
atomicarchitects/equiformer
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Despite their widespread success in various domains, Transformer networks have yet to perform well across datasets in the domain of 3D atomistic graphs such as molecules even when 3D-related inductive biases like translational invariance and rotational equivariance are considered.
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers
We also obtain SOTA results on QM9, MOLPCBA, and LIT-PCBA molecular property prediction benchmarks via transfer learning.
Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+
Uni-Mol+ first generates a raw 3D molecule conformation from inexpensive methods such as RDKit.
DR-Label: Improving GNN Models for Catalysis Systems by Label Deconstruction and Reconstruction
Reversely, the model Reconstructs a more robust equilibrium state prediction by transforming edge-level predictions to node-level with a sphere-fitting algorithm.
