Home › Datasets › task › Molecular Property Prediction
Molecular Property Prediction datasets
archive 2025-07-28
21 datasets carry the task tag "Molecular Property Prediction" (the task itself: Molecular Property Prediction), ordered by the archive's paper count. Page 1 of 1: 21 shown of 21. Facet routes are this site's own (the archive records the tag string, not a page).
The archive holds 12,214 dataset rows; 12,172 are listed. 6 are withheld from every listing and count here as vandalised before snapshot (6 with contact-centre spam in the title, 0 with a spam description on a row that has no homepage, no paper and no papers counted; none with more than 1 paper, 0 with a benchmark), listed in withheld.json; 1 listed row carries a vandalised description, withheld on its page. This gate never withholds a row with a homepage or a paper that resolves, and a clean description; the content rules below withhold a row whose name is spam whatever else it carries. The gate is a phrase list: these are the rows it caught, not a claim that the rest is clean. Before that gate, the site's content rules withhold 36 more rows (invite-code, gambling, travel-booking, contact-centre and similar spam in the name or on a row with nothing real behind it); they have no page and are listed in withheld.json.
Filter 51 task tags shown of 3,717, by dataset count; the full filter by modality, task and language is on /datasets
Molecular Property Prediction datasets 1–21 of 21
MoleculeNet is a large scale benchmark for molecular machine learning.
240 papers · 1 benchmark
QM9 provides quantum chemical properties (at DFT level) for a relevant, consistent, and comprehensive chemical space of small organic molecules.
76 papers · 9 benchmarks
The Tox21 data set comprises 12,060 training samples and 647 test samples that represent chemical compounds.
30 papers · 4 benchmarks
The BBBP dataset comes from a study focused on modeling and predicting the permeability of the blood-brain barrier.
28 papers · 5 benchmarks
ESOL is a water solubility prediction dataset consisting of 1128 samples.
25 papers · 4 benchmarks
The FreeSolv database offers a curated collection of experimental and calculated hydration-free energies for small molecules in water.
24 papers · 2 benchmarks
QM7 dataset is a subset of the GDB-13 database.
24 papers · 1 benchmark
The BACE dataset focuses on inhibitors of human beta-secretase 1 (BACE-1).
22 papers · 4 benchmarks
The HIV dataset was introduced by the Drug Therapeutics Program (DTP) AIDS Antiviral Screen, which tested the ability to inhibit HIV replication for over 40,000 compounds.
20 papers · 5 benchmarks
Using conservation of energy -- a fundamental property of closed classical and quantum mechanical systems -- we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a…
20 papers · 0 benchmarks
SIDER contains information on marketed medicines and their recorded adverse drug reactions.
19 papers · 3 benchmarks
The ClinTox dataset compares drugs approved by the FDA and drugs that have failed clinical trials for toxicity reasons.
19 papers · 3 benchmarks
Molecule3D is a new benchmark that includes a dataset with precise ground-state geometries of approximately 4 million molecules derived from density functional theory (DFT).
17 papers · 2 benchmarks
ToxCast is an initiative by the U.S.
15 papers · 4 benchmarks
The Maximum Unbiased Validation (MUV) dataset is a benchmark dataset selected from PubChem BioAssay.
12 papers · 3 benchmarks
QM8 dataset is a collection of molecular data used for studying quantum mechanical calculations of electronic spectra and excited state energy of small molecules.
6 papers · 1 benchmark
Benchmark for de novo molecular design
5 papers · 0 benchmarks
PCBA dataset 11 is a collection of high-quality dose-response data, formulated as a multitask learning benchmark from 128 high-throughput screening (HTS) assays.
4 papers · 2 benchmarks
A benchmark for molecular machine learning where improvements in model performance can be immediately observed in the throughput of promising molecules synthesized in the lab.
3 papers · 0 benchmarks
This dataset is a multi-labelled SMILES odor dataset with 138 odor descriptors.
1 paper · 1 benchmark
A.2.1 AN OPEN, LARGE-SCALE DATASET FOR ZERO-SHOT DRUG DISCOVERY DERIVED FROM PUBCHEM We constructed a large public dataset extracted from PubChem (Kim et al., 2019; Preuer et al., 2018), an open chemistry database, and the largest…
1 paper · 0 benchmarks
Paper counts and descriptions are the archive's, frozen 2025-07-28; no citation counts, no stars, no trending. Sorting by "most cited" or "newest" was a live-site feature the archive does not carry.