Datasets › PCQM4Mv2-LSC
PCQM4Mv2-LSC
PCQM4Mv2 is a quantum chemistry dataset originally curated under the PubChemQC project. Based on the PubChemQC, we define a meaningful ML task of predicting DFT-calculated HOMO-LUMO energy gap of molecules given their 2D molecular graphs. The HOMO-LUMO gap is one of the most practically-relevant quantum chemical properties of molecules since it is related to reactivity, photoexcitation, and charge transport. Moreover, predicting the quantum chemical property only from 2D molecular graphs without their 3D equilibrium structures is also practically favorable. This is because obtaining 3D equilibrium structures requires DFT-based geometry optimization, which is expensive on its own.
Benchmarks archive 2025-07-28
All 1 leaderboard whose dataset resolves to this page shown (sort by any header). "First row" is the archive's own first row at snapshot, in the archive's row order; nothing here re-ranks and metric direction is not asserted.
| First row (archive order) | Paper | Code | ||||
|---|---|---|---|---|---|---|
| Graph Regression | PCQM4Mv2-LSC | ESA (Edge set attention, no positional encodings) Validation MAE 0.0235 | An end-to-end attention-based approach for learning on graphs | davidbuterez/edge-set-attention | 20 | Compare |
Papers archive 2025-07-28
17 shown of 17 papers with a leaderboard row on this dataset's benchmarks, newest first. The archive's own "papers using this dataset" list was never published, so this is the benchmark-backed subset; the archive's count for this dataset is 17. The Syntology column is from Syntology's graph (read 2026-09-24), stated per sample; it is not part of any archive number.
Dataset loaders archive 2025-07-28
No loader listed in the archive.
Tasks archive 2025-07-28
License archive 2025-07-28
CC BY 4.0
Modalities archive 2025-07-28
No modality tagged.
Languages archive 2025-07-28
No language tagged.
Variants archive 2025-07-28
- PCQM4Mv2-LSC
1 variant name, as the archive lists them.
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