Note PCQM4Mv2 PubChemQC HOMO-LUMO gap benchmark

Note QM9 equilibrium quantum molecular properties

Note ChEMBL 37 full bioactivity database

Note MoleculeACE CHEMBL1862 Ki

Note MoleculeACE CHEMBL1871 Ki

Note MoleculeACE CHEMBL2034 Ki

Note MoleculeACE CHEMBL2047 EC50

Note MoleculeACE CHEMBL204 Ki

Note MoleculeACE CHEMBL2147 Ki

Note MoleculeACE CHEMBL214 Ki

Note MoleculeACE CHEMBL218 EC50

Note MoleculeACE CHEMBL219 Ki

Note MoleculeACE CHEMBL228 Ki

Note MoleculeACE CHEMBL231 Ki

Note MoleculeACE CHEMBL233 Ki

Note MoleculeACE CHEMBL234 Ki

Note MoleculeACE CHEMBL235 EC50

Note MoleculeACE CHEMBL236 Ki

Note MoleculeACE CHEMBL237 EC50

Note MoleculeACE CHEMBL237 Ki

Note MoleculeACE CHEMBL238 Ki

Note MoleculeACE CHEMBL239 EC50

Note MoleculeACE CHEMBL244 Ki

Note MoleculeACE CHEMBL262 Ki

Note MoleculeACE CHEMBL264 Ki

Note MoleculeACE CHEMBL2835 Ki

Note MoleculeACE CHEMBL287 Ki

Note MoleculeACE CHEMBL2971 Ki

Note MoleculeACE CHEMBL3979 EC50

Note MoleculeACE CHEMBL4005 Ki

Note MoleculeACE CHEMBL4203 Ki

Note MoleculeACE CHEMBL4616 EC50

Note MoleculeACE CHEMBL4792 Ki

Note CheMixHub MON

Note CheMixHub drug-solubility

Note CheMixHub ionic-liquids

Note CheMixHub logV

Note CheMixHub nist-logV

Note CheMixHub miscible-solvent

Note CheMixHub olfactory-similarity

Note CheMixHub polymer-electrolyte

Note MassSpecGym 1.5 MS/MS molecule-discovery benchmark

Note MolLangBench edit (ICLR 2026)

Note MolLangBench generation (ICLR 2026)

Note MolLangBench recognition (ICLR 2026)

Note OpenADMET openadmet-expansionrx-challenge-data

Note OpenADMET ASAP_Polaris_OpenADMET_challenge

Note OpenADMET cyp-challenge-train-test

Note OpenADMET pxr-challenge-train-test

Note OpenADMET pka-modeling-data

Note FGBench functional-group molecular reasoning evaluation

Note LLNL CHNO-1 10K theoretical density

Note LLNL CHNO-1 10K theoretical hof

Note PI1M v2

Note RadonPy PI1070

Note PolyOmics

Note PolyID

Note SMiPoly virtual library

Note PolyMetriX curated glass transition temperatures

Note PolyBench26 / OMersBench curated MD source

Note VIPEA polymer ensemble electronic properties

Note Open Macromolecular Genome quantum property labels

Note polyVERSE gas transport and expanded polymer–solvent transport

Note Solvent diffusivity in polymers

Note Solvent uptake and sorption in polymers

Note polyVERSE electron affinity

Note polyVERSE ionization energy

Note polyVERSE atomization enthalpy

Note polyVERSE cohesive energy density

Note polyVERSE chain band gap

Note polyVERSE crystalline band gap

Note polyVERSE electrical conductivity

Note Anion-exchange membrane conductivity aging

Note Anion-exchange membrane conductivity, uptake and swelling

Note Polymer melt viscosity

Note Polymer organic solar cells

Note Ring-opening polymerization enthalpy

Note Flory–Huggins interaction parameters

Note Polymer charge injection barriers

Note SimPoly PolyArena experimental benchmark

Note Tox21 nuclear receptor and stress response assays

Note ToxCast high-throughput mechanistic toxicity assays

Note ChEMBL2K multi-target activity panel

Note Broad6K cell-based assay panel

Note TDC ADMET multitask table (ADMET-AI recipe)

Note ZINC250k

Note Polymer gas permeability (CH4, CO2, H2, N2, O2)

Note Harvard Organic Photovoltaic dataset (HOPV15)

Note QMugs full molecular property summary