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

Note ClinTox clinical toxicity and FDA approval

Note FreeSolv experimental hydration free energy

Note SIDER drug side effects by organ class

Note ESOL / Delaney aqueous solubility

Note BBBP blood-brain barrier permeability

Note AstraZeneca lipophilicity / logD

Note NCI HIV antiviral screen

Note BACE-1 inhibitor potency and binary activity

Note Thermodynamic solubility in pH 7.4 buffer

Note QM7 molecular atomization energy (DeepChem SMILES view)

Note Hepatocyte clearance

Note MUV maximum unbiased validation virtual screening

Note QM8 excited-state electronic spectra

Note NCI-60 cancer cell-line growth inhibition

Note TDC approved_pampa_ncats

Note TDC caco2_wang

Note TDC pampa_ncats

Note TDC hia_hou

Note TDC pgp_broccatelli

Note TDC bioavailability_ma

Note TDC vdss_lombardo

Note TDC cyp2c19_veith

Note TDC cyp3a4_veith

Note TDC cyp2d6_veith

Note TDC cyp2c9_substrate_carbonmangels

Note TDC cyp2c9_veith

Note TDC cyp1a2_veith

Note TDC cyp2d6_substrate_carbonmangels

Note TDC cyp3a4_substrate_carbonmangels

Note TDC half_life_obach

Note TDC b3db_regression

Note TDC b3db_classification

Note TDC clearance_hepatocyte_az

Note TDC ppbr_az

Note TDC clearance_microsome_az

Note TDC hlm

Note TDC rlm

Note TDC herg

Note TDC dili

Note TDC skin_reaction

Note TDC herg_karim

Note TDC carcinogens_lagunin

Note TDC ames

Note TDC ld50_zhu

Note TDC sarscov2_3clpro_diamond

Note TDC sarscov2_vitro_touret

Note TDC m1_muscarinic_receptor_agonists_butkiewicz

Note TDC m1_muscarinic_receptor_antagonists_butkiewicz

Note TDC cav3_t-type_calcium_channels_butkiewicz

Note TDC orexin1_receptor_butkiewicz

Note TDC herg_central

Note TDC potassium_ion_channel_kir2.1_butkiewicz

Note TDC kcnq2_potassium_channel_butkiewicz

Note TDC choline_transporter_butkiewicz

Note TDC serine_threonine_kinase_33_butkiewicz

Note TDC tyrosyl-dna_phosphodiesterase_butkiewicz

Note DeepChem QM7 converted SDF archive (gdb7_v2)

Note QM7b multilevel electronic properties

Note QM9 current DeepChem 3D structure archive

Note PubChem BioAssay 128-assay molecular screening benchmark

Note QM7 full original matrix reference

Note Polaris-curated Fang/Biogen prospective ADME

Note CheMixHub medicine-formulations

Note CARA assay-aware compound activity benchmark v1

Note OpenADMET Octant_CYP_inhibition_reactivity_blog_release

Note ToxiMol ames structure-level detoxification

Note ToxiMol carcinogens_lagunin structure-level detoxification

Note ToxiMol clintox structure-level detoxification

Note ToxiMol dili structure-level detoxification

Note ToxiMol herg structure-level detoxification

Note ToxiMol herg_central structure-level detoxification

Note ToxiMol herg_karim structure-level detoxification

Note ToxiMol ld50_zhu structure-level detoxification

Note ToxiMol skin_reaction structure-level detoxification

Note ToxiMol tox21 structure-level detoxification

Note ToxiMol toxcast structure-level detoxification

Note WelQrate AID1798 curated virtual screening

Note WelQrate AID1843 curated virtual screening

Note WelQrate AID2258 curated virtual screening

Note WelQrate AID2689 curated virtual screening

Note WelQrate AID435008 curated virtual screening

Note WelQrate AID435034 curated virtual screening

Note WelQrate AID463087 curated virtual screening

Note WelQrate AID485290 curated virtual screening

Note WelQrate AID488997 curated virtual screening

Note OPERA AOH_QR observed endpoints

Note OPERA BCF_QR observed endpoints

Note OPERA Biodeg_QR observed endpoints

Note OPERA BP_QR observed endpoints

Note OPERA CATMoS_QR50k observed endpoints

Note OPERA CERAPP_QR observed endpoints

Note OPERA Clint_QR observed endpoints

Note OPERA CoMPARA_QR observed endpoints

Note OPERA FU_QR observed endpoints

Note OPERA HL_QR observed endpoints

Note OPERA KM_QR observed endpoints

Note OPERA KOA_QR observed endpoints

Note OPERA KOC_QR observed endpoints

Note OPERA LogP_QR observed endpoints

Note OPERA MP_QR observed endpoints

Note OPERA pKa_QR observed endpoints

Note OPERA RBiodeg_QR observed endpoints

Note OPERA RT_QR observed endpoints

Note OPERA VP_QR observed endpoints

Note OPERA WS_QR observed endpoints

Note OpenPoly 2025

Note ToPoRg-1342

Note Polymer–solvent Crystal16 solubility

Note HTP-MD / PolyGen public training subset

Note Open Polymer Challenge 2025 released test labels

Note Active-learning thermoset formulations

Note PolyUniverse virtual polymer library

Note SimPoly PolyData: PolyPack and PolyDiss

Note AqSolDB curated aqueous solubility

Note BDE-db2 and external bond-energy tests

Note OPERA experimental training and validation data