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Datasets › ESOL (Estimated SOLubility)

ESOL (Estimated SOLubility)

Introduced by Yuquan Li et al. in An adaptive graph learning method for automated molecular interactions and properties predictions23 Jun 2022 archive 2025-07-28

ESOL is a water solubility prediction dataset consisting of 1128 samples.

HomepageBenchmarksPapers JSON

Benchmarks archive 2025-07-28

All 4 leaderboards 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)PaperCode
Molecular Property Prediction ESOL ESA (Edge set attention, no positional encodings) RMSE 0.485±0.009 An end-to-end attention-based approach for learning on graphs davidbuterez/edge-set-attention 20 Compare
Drug Discovery ESOL (Estimated SOLubility) GLAM RMSE 0.592 An adaptive graph learning method for automated... yvquanli/GLAM 1 Compare
Graph Regression ESOL ProtoW-dot RMSE .594 Optimal Transport Graph Neural Networks benatorc/OTGNN +1 1 Compare
Log Solubility ESOL GP RMSE 8.0 ± 0.3 Polyatomic Complexes: A topologically-informed learning... rahulkhorana/PolyatomicComplexes 1 Compare

Papers archive 2025-07-28

22 shown of 22 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 25. The Syntology column is from Syntology's graph (read 2026-09-24), stated per sample; it is not part of any archive number.

DateSamples run Syntology
Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck 1 1 20 Feb 2025 not harvested
Polyatomic Complexes: A topologically-informed learning representation for atomistic systems 1 1 23 Sep 2024 ran 3 of 3 samples (0 unverified)
A Bayesian Flow Network Framework for Chemistry Tasks 1 1 28 Jul 2024 not harvested
Self-Guided Masked Autoencoders for Domain-Agnostic Self-Supervised Learning 1 1 22 Feb 2024 ran 8 of 15 samples (7 unverified)
An end-to-end attention-based approach for learning on graphs 1 1 16 Feb 2024 not harvested
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model 1 1 19 Nov 2022 ran 1 of 2 samples (1 unverified)
Uni-Mol: A Universal 3D Molecular Representation Learning Framework 1 1 8 Sep 2022 not harvested
ChemBERTa-2: Towards Chemical Foundation Models 2 1 5 Sep 2022 not harvested
Pure Transformers are Powerful Graph Learners 2 1 6 Jul 2022 ran 7 of 7 samples (0 unverified; 7 pointer-only for licence)
An adaptive graph learning method for automated molecular interactions and properties predictions 1 1 23 Jun 2022 not harvested
Recipe for a General, Powerful, Scalable Graph Transformer 4 1 25 May 2022 ran 3 of 21 samples (18 unverified)
DropGNN: Random Dropouts Increase the Expressiveness of Graph Neural Networks 1 1 11 Nov 2021 ran 0 of 3 samples (3 unverified)
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction 0 1 11 Jun 2021 not harvested
Do Transformers Really Perform Bad for Graph Representation? 5 1 9 Jun 2021 not harvested
How Attentive are Graph Attention Networks? 8 1 30 May 2021 ran 6 of 16 samples (10 unverified; 1 pointer-only for licence)
Optimal Transport Graph Neural Networks 2 1 8 Jun 2020 ran 1 of 1 samples (0 unverified; 1 pointer-only for licence)
Principal Neighbourhood Aggregation for Graph Nets 8 1 12 Apr 2020 ran 33 of 55 samples (22 unverified; 48 pointer-only for licence)
Analyzing Learned Molecular Representations for Property Prediction 4 1 2 Apr 2019 ran 3 of 15 samples (12 unverified)
How Powerful are Graph Neural Networks? 19 1 1 Oct 2018 ran 3 of 10 samples (7 unverified; 5 pointer-only for licence)
Graph Attention Networks 93 1 30 Oct 2017 ran 50 of 106 samples (56 unverified; 43 pointer-only for licence)
MoleculeNet: A Benchmark for Molecular Machine Learning 5 2 2 Mar 2017 not harvested
Semi-Supervised Classification with Graph Convolutional Networks 55 1 9 Sep 2016 ran 31 of 58 samples (27 unverified; 22 pointer-only for licence)

Dataset loaders archive 2025-07-28

No loader listed in the archive.

Tasks archive 2025-07-28

Drug DiscoveryGraph RegressionMolecular Property PredictionLog Solubility

License archive 2025-07-28

No licence recorded in the archive. Absence here is not a statement about the dataset's terms.

Modalities archive 2025-07-28

No modality tagged.

Languages archive 2025-07-28

No language tagged.

Variants archive 2025-07-28

  • ESOL
  • ESOL (Estimated SOLubility)

2 variant names, as the archive lists them.

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