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Datasets › FreeSolv (Free Solvation)

FreeSolv (Free Solvation)

archive 2025-07-28

The FreeSolv database offers a curated collection of experimental and calculated hydration-free energies for small molecules in water. It includes both experimental values obtained from prior literature and calculated values based on simulations. The goal is to provide accurate hydration-free energy data, which is essential for understanding solvation properties and interactions of molecules in aqueous environments.

HomepageBenchmarksPapers JSON

Benchmarks archive 2025-07-28

All 2 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 FreeSolv ESA (Edge set attention, no positional encodings) RMSE 0.595±0.013 An end-to-end attention-based approach for learning on graphs davidbuterez/edge-set-attention 22 Compare
Drug Discovery FreeSolv (Free Solvation) GLAM RMSE 1.319 An adaptive graph learning method for automated... yvquanli/GLAM 1 Compare

Papers archive 2025-07-28

21 shown of 21 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 24. 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
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
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)
Self-Supervised Graph Transformer on Large-Scale Molecular Data 3 2 18 Jun 2020 not harvested
Principal Neighbourhood Aggregation for Graph Nets 8 1 12 Apr 2020 ran 33 of 55 samples (22 unverified; 48 pointer-only for licence)
Strategies for Pre-training Graph Neural Networks 11 1 29 May 2019 ran 10 of 14 samples (4 unverified; 2 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)
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules 1 2 24 Jun 2018 ran 0 of 14 samples (14 unverified)
Graph Attention Networks 93 1 30 Oct 2017 ran 50 of 106 samples (56 unverified; 43 pointer-only for licence)
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 DiscoveryMolecular Property Prediction

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

  • FreeSolv (Free Solvation)
  • FreeSolv

2 variant names, as the archive lists them.

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