Initial Structure to Relaxed Energy (IS2RE), Direct

Benchmarks archive 2025-07-28

No benchmark for this task in the archive.

Libraries

Not in the archive: the export carries no per-task library table, so there is nothing to show at snapshot 2025-07-28.

Datasets archive 2025-07-28

1 dataset whose archive record lists this task, ordered by the archive's paper count.

Subtasks archive 2025-07-28

No subtask under this task in the archive's task tree.

Most implemented papers archive 2025-07-28

5 shown of 5 papers with code (7 tagged with this task in all), ordered by repositories listed in the archive, not by stars (the archive holds no stars, so PwC's “Social” and “Latest” sorts cannot be reproduced). Papers without a page here are shown as plain text.

• Benchmarking Graphormer on Large-Scale Molecular Modeling Datasets
  9 Mar 2022 5 repositories listed Syntology ran 4 of 9 samples · 5 unverified
  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
  23 Jun 2022 4 repositories listed Syntology ran 3 of 4 samples · 1 unverified
  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…
• Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers
  7 Feb 2024 3 repositories listed Syntology ran 10 of 13 samples · 3 unverified
  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+
  16 Mar 2023 2 repositories listed Syntology ran 0 of 1 samples · 1 unverified
  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
  6 Mar 2023 1 repository listed Syntology ran 2 of 2 samples · 0 unverified · 2 pointer-only (licence)
  Reversely, the model Reconstructs a more robust equilibrium state prediction by transforming edge-level predictions to node-level with a sphere-fitting algorithm.

Syntology lines on 5 of the papers shown; no Syntology record for the others (a paper without an arXiv id cannot be joined to the graph, and absence from the graph layer is not a recorded non-run). “Ran” means the sample executed on a synthesized fixture, not that the paper's result was reproduced. Read from the graph 2026-09-24.