Polaris Hub
Industry-curated small-molecule benchmarks with working groups on method-comparison standards.
Kind
meta-platform
Composite
91.4
Benchmarks tracked
48
Direct-linked
996
As of
2026-05-12
Host organisation
Polaris consortium (Valence Labs, Recursion, Novartis, Pfizer, Merck, AstraZeneca)
Primary contacts
Cas Wognum, Emmanuel Noutahi, Jonathan Hsu
Founded
2023-10
License model
CC-BY or Polaris Community License per benchmark
Official site
GitHub
Count methodology
polarishub.io/benchmarks public listing 2026-05: ~48 public benchmarks across Recursion, Valence, Novartis, AstraZeneca, Polaris Small Molecule Steering Committee orgs.
Rubric
rigor
5
coverage
4
maintenance
5
adoption
4
quality
5
accessibility
4
industry_relevance
5
Breakdown
public_benchmarks
48
datasets
60
competitions
4
Notes
Industry-led counterweight to academic benchmarks. Strong on method-comparison rigor.
Hosted benchmarks (996)
Direct-linked — each links to the benchmark’s leaderboard / detail page on the host portal.
ADME,SingleTask (18)
adme-novartis-cyp3a4-regADME,SingleTask · Single regression task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-clsADME,SingleTask · Single classification task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-regADME,SingleTask · Single regression task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-clsADME,SingleTask · Single classification task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-regADME,SingleTask · Single regression task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-clsADME,SingleTask · Single classification task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-regADME,SingleTask · Single regression task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-clsADME,SingleTask · Single classification task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-regADME,SingleTask · Single regression task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-clsADME,SingleTask · Single classification task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-regADME,SingleTask · Single regression task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-clsADME,SingleTask · Single classification task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-regADME,SingleTask · Single regression task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-clsADME,SingleTask · Single classification task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-regADME,SingleTask · Single regression task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-clsADME,SingleTask · Single classification task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-regADME,SingleTask · Single regression task benchmark for CYP3A4 log_kobsadme-novartis-cyp3a4-clsADME,SingleTask · Single classification task benchmark for CYP3A4 log_kobs
ADMET,singletask (450)
moleculeace-CHEMBL4203-KiADMET,singletaskcyp2d6-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL236-KiADMET,singletaskmoleculeace-CHEMBL264-KiADMET,singletaskmoleculeace-CHEMBL1862-KiADMET,singletaskmoleculeace-CHEMBL2835-KiADMET,singletaskmoleculeace-CHEMBL2047-EC50ADMET,singletaskmoleculeace-CHEMBL219-KiADMET,singletaskmoleculeace-CHEMBL237-EC50ADMET,singletaskbioavailability-maADMET,singletasksolubility-aqsoldbADMET,singletaskbbb-martinsADMET,singletaskmoleculeace-CHEMBL1871-KiADMET,singletaskmoleculeace-CHEMBL228-KiADMET,singletaskcyp2c9-veithADMET,singletaskmoleculeace-CHEMBL235-EC50ADMET,singletaskcyp2c9-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL3979-EC50ADMET,singletaskmoleculeace-CHEMBL233-KiADMET,singletaskmoleculeace-CHEMBL238-KiADMET,singletaskhalf-life-obachADMET,singletaskmoleculeace-CHEMBL234-KiADMET,singletaskamesADMET,singletaskdiliADMET,singletaskmoleculeace-CHEMBL4616-EC50ADMET,singletaskmoleculeace-CHEMBL2971-KiADMET,singletaskmoleculeace-CHEMBL237-KiADMET,singletaskmoleculeace-CHEMBL231-KiADMET,singletaskmoleculeace-CHEMBL4792-KiADMET,singletaskmoleculeace-CHEMBL2034-KiADMET,singletaskppbr-azADMET,singletaskmoleculeace-CHEMBL287-KiADMET,singletaskhergADMET,singletaskmoleculeace-CHEMBL4005-KiADMET,singletaskvdss-lombardoADMET,singletaskmoleculeace-CHEMBL262-KiADMET,singletaskclearance-hepatocyte-azADMET,singletaskmoleculeace-CHEMBL204-KiADMET,singletaskcaco2-wangADMET,singletaskpgp-broccatelliADMET,singletaskmoleculeace-CHEMBL218-EC50ADMET,singletaskmoleculeace-CHEMBL214-KiADMET,singletasklipophilicity-astrazenecaADMET,singletaskmoleculeace-CHEMBL2147-KiADMET,singletaskcyp3a4-substrate-carbonmangelsADMET,singletaskclearance-microsome-azADMET,singletaskmoleculeace-CHEMBL239-EC50ADMET,singletaskmoleculeace-CHEMBL244-KiADMET,singletaskhia-houADMET,singletaskld50-zhuADMET,singletaskmoleculeace-CHEMBL4203-KiADMET,singletaskcyp2d6-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL236-KiADMET,singletaskmoleculeace-CHEMBL264-KiADMET,singletaskmoleculeace-CHEMBL1862-KiADMET,singletaskmoleculeace-CHEMBL2835-KiADMET,singletaskmoleculeace-CHEMBL2047-EC50ADMET,singletaskmoleculeace-CHEMBL219-KiADMET,singletaskmoleculeace-CHEMBL237-EC50ADMET,singletaskbioavailability-maADMET,singletasksolubility-aqsoldbADMET,singletaskbbb-martinsADMET,singletaskmoleculeace-CHEMBL1871-KiADMET,singletaskmoleculeace-CHEMBL228-KiADMET,singletaskcyp2c9-veithADMET,singletaskmoleculeace-CHEMBL235-EC50ADMET,singletaskcyp2c9-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL3979-EC50ADMET,singletaskmoleculeace-CHEMBL233-KiADMET,singletaskmoleculeace-CHEMBL238-KiADMET,singletaskhalf-life-obachADMET,singletaskmoleculeace-CHEMBL234-KiADMET,singletaskamesADMET,singletaskdiliADMET,singletaskmoleculeace-CHEMBL4616-EC50ADMET,singletaskmoleculeace-CHEMBL2971-KiADMET,singletaskmoleculeace-CHEMBL237-KiADMET,singletaskmoleculeace-CHEMBL231-KiADMET,singletaskmoleculeace-CHEMBL4792-KiADMET,singletaskmoleculeace-CHEMBL2034-KiADMET,singletaskppbr-azADMET,singletaskmoleculeace-CHEMBL287-KiADMET,singletaskhergADMET,singletaskmoleculeace-CHEMBL4005-KiADMET,singletaskvdss-lombardoADMET,singletaskmoleculeace-CHEMBL262-KiADMET,singletaskclearance-hepatocyte-azADMET,singletaskmoleculeace-CHEMBL204-KiADMET,singletaskcaco2-wangADMET,singletaskpgp-broccatelliADMET,singletaskmoleculeace-CHEMBL218-EC50ADMET,singletaskmoleculeace-CHEMBL214-KiADMET,singletasklipophilicity-astrazenecaADMET,singletaskmoleculeace-CHEMBL2147-KiADMET,singletaskcyp3a4-substrate-carbonmangelsADMET,singletaskclearance-microsome-azADMET,singletaskmoleculeace-CHEMBL239-EC50ADMET,singletaskmoleculeace-CHEMBL244-KiADMET,singletaskhia-houADMET,singletaskld50-zhuADMET,singletaskmoleculeace-CHEMBL4203-KiADMET,singletaskcyp2d6-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL236-KiADMET,singletaskmoleculeace-CHEMBL264-KiADMET,singletaskmoleculeace-CHEMBL1862-KiADMET,singletaskmoleculeace-CHEMBL2835-KiADMET,singletaskmoleculeace-CHEMBL2047-EC50ADMET,singletaskmoleculeace-CHEMBL219-KiADMET,singletaskmoleculeace-CHEMBL237-EC50ADMET,singletaskbioavailability-maADMET,singletasksolubility-aqsoldbADMET,singletaskbbb-martinsADMET,singletaskmoleculeace-CHEMBL1871-KiADMET,singletaskmoleculeace-CHEMBL228-KiADMET,singletaskcyp2c9-veithADMET,singletaskmoleculeace-CHEMBL235-EC50ADMET,singletaskcyp2c9-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL3979-EC50ADMET,singletaskmoleculeace-CHEMBL233-KiADMET,singletaskmoleculeace-CHEMBL238-KiADMET,singletaskhalf-life-obachADMET,singletaskmoleculeace-CHEMBL234-KiADMET,singletaskamesADMET,singletaskdiliADMET,singletaskmoleculeace-CHEMBL4616-EC50ADMET,singletaskmoleculeace-CHEMBL2971-KiADMET,singletaskmoleculeace-CHEMBL237-KiADMET,singletaskmoleculeace-CHEMBL231-KiADMET,singletaskmoleculeace-CHEMBL4792-KiADMET,singletaskmoleculeace-CHEMBL2034-KiADMET,singletaskppbr-azADMET,singletaskmoleculeace-CHEMBL287-KiADMET,singletaskhergADMET,singletaskmoleculeace-CHEMBL4005-KiADMET,singletaskvdss-lombardoADMET,singletaskmoleculeace-CHEMBL262-KiADMET,singletaskclearance-hepatocyte-azADMET,singletaskmoleculeace-CHEMBL204-KiADMET,singletaskcaco2-wangADMET,singletaskpgp-broccatelliADMET,singletaskmoleculeace-CHEMBL218-EC50ADMET,singletaskmoleculeace-CHEMBL214-KiADMET,singletasklipophilicity-astrazenecaADMET,singletaskmoleculeace-CHEMBL2147-KiADMET,singletaskcyp3a4-substrate-carbonmangelsADMET,singletaskclearance-microsome-azADMET,singletaskmoleculeace-CHEMBL239-EC50ADMET,singletaskmoleculeace-CHEMBL244-KiADMET,singletaskhia-houADMET,singletaskld50-zhuADMET,singletaskmoleculeace-CHEMBL4203-KiADMET,singletaskcyp2d6-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL236-KiADMET,singletaskmoleculeace-CHEMBL264-KiADMET,singletaskmoleculeace-CHEMBL1862-KiADMET,singletaskmoleculeace-CHEMBL2835-KiADMET,singletaskmoleculeace-CHEMBL2047-EC50ADMET,singletaskmoleculeace-CHEMBL219-KiADMET,singletaskmoleculeace-CHEMBL237-EC50ADMET,singletaskbioavailability-maADMET,singletasksolubility-aqsoldbADMET,singletaskbbb-martinsADMET,singletaskmoleculeace-CHEMBL1871-KiADMET,singletaskmoleculeace-CHEMBL228-KiADMET,singletaskcyp2c9-veithADMET,singletaskmoleculeace-CHEMBL235-EC50ADMET,singletaskcyp2c9-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL3979-EC50ADMET,singletaskmoleculeace-CHEMBL233-KiADMET,singletaskmoleculeace-CHEMBL238-KiADMET,singletaskhalf-life-obachADMET,singletaskmoleculeace-CHEMBL234-KiADMET,singletaskamesADMET,singletaskdiliADMET,singletaskmoleculeace-CHEMBL4616-EC50ADMET,singletaskmoleculeace-CHEMBL2971-KiADMET,singletaskmoleculeace-CHEMBL237-KiADMET,singletaskmoleculeace-CHEMBL231-KiADMET,singletaskmoleculeace-CHEMBL4792-KiADMET,singletaskmoleculeace-CHEMBL2034-KiADMET,singletaskppbr-azADMET,singletaskmoleculeace-CHEMBL287-KiADMET,singletaskhergADMET,singletaskmoleculeace-CHEMBL4005-KiADMET,singletaskvdss-lombardoADMET,singletaskmoleculeace-CHEMBL262-KiADMET,singletaskclearance-hepatocyte-azADMET,singletaskmoleculeace-CHEMBL204-KiADMET,singletaskcaco2-wangADMET,singletaskpgp-broccatelliADMET,singletaskmoleculeace-CHEMBL218-EC50ADMET,singletaskmoleculeace-CHEMBL214-KiADMET,singletasklipophilicity-astrazenecaADMET,singletaskmoleculeace-CHEMBL2147-KiADMET,singletaskcyp3a4-substrate-carbonmangelsADMET,singletaskclearance-microsome-azADMET,singletaskmoleculeace-CHEMBL239-EC50ADMET,singletaskmoleculeace-CHEMBL244-KiADMET,singletaskhia-houADMET,singletaskld50-zhuADMET,singletaskmoleculeace-CHEMBL4203-KiADMET,singletaskcyp2d6-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL236-KiADMET,singletaskmoleculeace-CHEMBL264-KiADMET,singletaskmoleculeace-CHEMBL1862-KiADMET,singletaskmoleculeace-CHEMBL2835-KiADMET,singletaskmoleculeace-CHEMBL2047-EC50ADMET,singletaskmoleculeace-CHEMBL219-KiADMET,singletaskmoleculeace-CHEMBL237-EC50ADMET,singletaskbioavailability-maADMET,singletasksolubility-aqsoldbADMET,singletaskbbb-martinsADMET,singletaskmoleculeace-CHEMBL1871-KiADMET,singletaskmoleculeace-CHEMBL228-KiADMET,singletaskcyp2c9-veithADMET,singletaskmoleculeace-CHEMBL235-EC50ADMET,singletaskcyp2c9-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL3979-EC50ADMET,singletaskmoleculeace-CHEMBL233-KiADMET,singletaskmoleculeace-CHEMBL238-KiADMET,singletaskhalf-life-obachADMET,singletaskmoleculeace-CHEMBL234-KiADMET,singletaskamesADMET,singletaskdiliADMET,singletaskmoleculeace-CHEMBL4616-EC50ADMET,singletaskmoleculeace-CHEMBL2971-KiADMET,singletaskmoleculeace-CHEMBL237-KiADMET,singletaskmoleculeace-CHEMBL231-KiADMET,singletaskmoleculeace-CHEMBL4792-KiADMET,singletaskmoleculeace-CHEMBL2034-KiADMET,singletaskppbr-azADMET,singletaskmoleculeace-CHEMBL287-KiADMET,singletaskhergADMET,singletaskmoleculeace-CHEMBL4005-KiADMET,singletaskvdss-lombardoADMET,singletaskmoleculeace-CHEMBL262-KiADMET,singletaskclearance-hepatocyte-azADMET,singletaskmoleculeace-CHEMBL204-KiADMET,singletaskcaco2-wangADMET,singletaskpgp-broccatelliADMET,singletaskmoleculeace-CHEMBL218-EC50ADMET,singletaskmoleculeace-CHEMBL214-KiADMET,singletasklipophilicity-astrazenecaADMET,singletaskmoleculeace-CHEMBL2147-KiADMET,singletaskcyp3a4-substrate-carbonmangelsADMET,singletaskclearance-microsome-azADMET,singletaskmoleculeace-CHEMBL239-EC50ADMET,singletaskmoleculeace-CHEMBL244-KiADMET,singletaskhia-houADMET,singletaskld50-zhuADMET,singletaskmoleculeace-CHEMBL4203-KiADMET,singletaskcyp2d6-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL236-KiADMET,singletaskmoleculeace-CHEMBL264-KiADMET,singletaskmoleculeace-CHEMBL1862-KiADMET,singletaskmoleculeace-CHEMBL2835-KiADMET,singletaskmoleculeace-CHEMBL2047-EC50ADMET,singletaskmoleculeace-CHEMBL219-KiADMET,singletaskmoleculeace-CHEMBL237-EC50ADMET,singletaskbioavailability-maADMET,singletasksolubility-aqsoldbADMET,singletaskbbb-martinsADMET,singletaskmoleculeace-CHEMBL1871-KiADMET,singletaskmoleculeace-CHEMBL228-KiADMET,singletaskcyp2c9-veithADMET,singletaskmoleculeace-CHEMBL235-EC50ADMET,singletaskcyp2c9-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL3979-EC50ADMET,singletaskmoleculeace-CHEMBL233-KiADMET,singletaskmoleculeace-CHEMBL238-KiADMET,singletaskhalf-life-obachADMET,singletaskmoleculeace-CHEMBL234-KiADMET,singletaskamesADMET,singletaskdiliADMET,singletaskmoleculeace-CHEMBL4616-EC50ADMET,singletaskmoleculeace-CHEMBL2971-KiADMET,singletaskmoleculeace-CHEMBL237-KiADMET,singletaskmoleculeace-CHEMBL231-KiADMET,singletaskmoleculeace-CHEMBL4792-KiADMET,singletaskmoleculeace-CHEMBL2034-KiADMET,singletaskppbr-azADMET,singletaskmoleculeace-CHEMBL287-KiADMET,singletaskhergADMET,singletaskmoleculeace-CHEMBL4005-KiADMET,singletaskvdss-lombardoADMET,singletaskmoleculeace-CHEMBL262-KiADMET,singletaskclearance-hepatocyte-azADMET,singletaskmoleculeace-CHEMBL204-KiADMET,singletaskcaco2-wangADMET,singletaskpgp-broccatelliADMET,singletaskmoleculeace-CHEMBL218-EC50ADMET,singletaskmoleculeace-CHEMBL214-KiADMET,singletasklipophilicity-astrazenecaADMET,singletaskmoleculeace-CHEMBL2147-KiADMET,singletaskcyp3a4-substrate-carbonmangelsADMET,singletaskclearance-microsome-azADMET,singletaskmoleculeace-CHEMBL239-EC50ADMET,singletaskmoleculeace-CHEMBL244-KiADMET,singletaskhia-houADMET,singletaskld50-zhuADMET,singletaskmoleculeace-CHEMBL4203-KiADMET,singletaskcyp2d6-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL236-KiADMET,singletaskmoleculeace-CHEMBL264-KiADMET,singletaskmoleculeace-CHEMBL1862-KiADMET,singletaskmoleculeace-CHEMBL2835-KiADMET,singletaskmoleculeace-CHEMBL2047-EC50ADMET,singletaskmoleculeace-CHEMBL219-KiADMET,singletaskmoleculeace-CHEMBL237-EC50ADMET,singletaskbioavailability-maADMET,singletasksolubility-aqsoldbADMET,singletaskbbb-martinsADMET,singletaskmoleculeace-CHEMBL1871-KiADMET,singletaskmoleculeace-CHEMBL228-KiADMET,singletaskcyp2c9-veithADMET,singletaskmoleculeace-CHEMBL235-EC50ADMET,singletaskcyp2c9-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL3979-EC50ADMET,singletaskmoleculeace-CHEMBL233-KiADMET,singletaskmoleculeace-CHEMBL238-KiADMET,singletaskhalf-life-obachADMET,singletaskmoleculeace-CHEMBL234-KiADMET,singletaskamesADMET,singletaskdiliADMET,singletaskmoleculeace-CHEMBL4616-EC50ADMET,singletaskmoleculeace-CHEMBL2971-KiADMET,singletaskmoleculeace-CHEMBL237-KiADMET,singletaskmoleculeace-CHEMBL231-KiADMET,singletaskmoleculeace-CHEMBL4792-KiADMET,singletaskmoleculeace-CHEMBL2034-KiADMET,singletaskppbr-azADMET,singletaskmoleculeace-CHEMBL287-KiADMET,singletaskhergADMET,singletaskmoleculeace-CHEMBL4005-KiADMET,singletaskvdss-lombardoADMET,singletaskmoleculeace-CHEMBL262-KiADMET,singletaskclearance-hepatocyte-azADMET,singletaskmoleculeace-CHEMBL204-KiADMET,singletaskcaco2-wangADMET,singletaskpgp-broccatelliADMET,singletaskmoleculeace-CHEMBL218-EC50ADMET,singletaskmoleculeace-CHEMBL214-KiADMET,singletasklipophilicity-astrazenecaADMET,singletaskmoleculeace-CHEMBL2147-KiADMET,singletaskcyp3a4-substrate-carbonmangelsADMET,singletaskclearance-microsome-azADMET,singletaskmoleculeace-CHEMBL239-EC50ADMET,singletaskmoleculeace-CHEMBL244-KiADMET,singletaskhia-houADMET,singletaskld50-zhuADMET,singletaskmoleculeace-CHEMBL4203-KiADMET,singletaskcyp2d6-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL236-KiADMET,singletaskmoleculeace-CHEMBL264-KiADMET,singletaskmoleculeace-CHEMBL1862-KiADMET,singletaskmoleculeace-CHEMBL2835-KiADMET,singletaskmoleculeace-CHEMBL2047-EC50ADMET,singletaskmoleculeace-CHEMBL219-KiADMET,singletaskmoleculeace-CHEMBL237-EC50ADMET,singletaskbioavailability-maADMET,singletasksolubility-aqsoldbADMET,singletaskbbb-martinsADMET,singletaskmoleculeace-CHEMBL1871-KiADMET,singletaskmoleculeace-CHEMBL228-KiADMET,singletaskcyp2c9-veithADMET,singletaskmoleculeace-CHEMBL235-EC50ADMET,singletaskcyp2c9-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL3979-EC50ADMET,singletaskmoleculeace-CHEMBL233-KiADMET,singletaskmoleculeace-CHEMBL238-KiADMET,singletaskhalf-life-obachADMET,singletaskmoleculeace-CHEMBL234-KiADMET,singletaskamesADMET,singletaskdiliADMET,singletaskmoleculeace-CHEMBL4616-EC50ADMET,singletaskmoleculeace-CHEMBL2971-KiADMET,singletaskmoleculeace-CHEMBL237-KiADMET,singletaskmoleculeace-CHEMBL231-KiADMET,singletaskmoleculeace-CHEMBL4792-KiADMET,singletaskmoleculeace-CHEMBL2034-KiADMET,singletaskppbr-azADMET,singletaskmoleculeace-CHEMBL287-KiADMET,singletaskhergADMET,singletaskmoleculeace-CHEMBL4005-KiADMET,singletaskvdss-lombardoADMET,singletaskmoleculeace-CHEMBL262-KiADMET,singletaskclearance-hepatocyte-azADMET,singletaskmoleculeace-CHEMBL204-KiADMET,singletaskcaco2-wangADMET,singletaskpgp-broccatelliADMET,singletaskmoleculeace-CHEMBL218-EC50ADMET,singletaskmoleculeace-CHEMBL214-KiADMET,singletasklipophilicity-astrazenecaADMET,singletaskmoleculeace-CHEMBL2147-KiADMET,singletaskcyp3a4-substrate-carbonmangelsADMET,singletaskclearance-microsome-azADMET,singletaskmoleculeace-CHEMBL239-EC50ADMET,singletaskmoleculeace-CHEMBL244-KiADMET,singletaskhia-houADMET,singletaskld50-zhuADMET,singletaskmoleculeace-CHEMBL4203-KiADMET,singletaskcyp2d6-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL236-KiADMET,singletaskmoleculeace-CHEMBL264-KiADMET,singletaskmoleculeace-CHEMBL1862-KiADMET,singletaskmoleculeace-CHEMBL2835-KiADMET,singletaskmoleculeace-CHEMBL2047-EC50ADMET,singletaskmoleculeace-CHEMBL219-KiADMET,singletaskmoleculeace-CHEMBL237-EC50ADMET,singletaskbioavailability-maADMET,singletasksolubility-aqsoldbADMET,singletaskbbb-martinsADMET,singletaskmoleculeace-CHEMBL1871-KiADMET,singletaskmoleculeace-CHEMBL228-KiADMET,singletaskcyp2c9-veithADMET,singletaskmoleculeace-CHEMBL235-EC50ADMET,singletaskcyp2c9-substrate-carbonmangelsADMET,singletaskmoleculeace-CHEMBL3979-EC50ADMET,singletaskmoleculeace-CHEMBL233-KiADMET,singletaskmoleculeace-CHEMBL238-KiADMET,singletaskhalf-life-obachADMET,singletaskmoleculeace-CHEMBL234-KiADMET,singletaskamesADMET,singletaskdiliADMET,singletaskmoleculeace-CHEMBL4616-EC50ADMET,singletaskmoleculeace-CHEMBL2971-KiADMET,singletaskmoleculeace-CHEMBL237-KiADMET,singletaskmoleculeace-CHEMBL231-KiADMET,singletaskmoleculeace-CHEMBL4792-KiADMET,singletaskmoleculeace-CHEMBL2034-KiADMET,singletaskppbr-azADMET,singletaskmoleculeace-CHEMBL287-KiADMET,singletaskhergADMET,singletaskmoleculeace-CHEMBL4005-KiADMET,singletaskvdss-lombardoADMET,singletaskmoleculeace-CHEMBL262-KiADMET,singletaskclearance-hepatocyte-azADMET,singletaskmoleculeace-CHEMBL204-KiADMET,singletaskcaco2-wangADMET,singletaskpgp-broccatelliADMET,singletaskmoleculeace-CHEMBL218-EC50ADMET,singletaskmoleculeace-CHEMBL214-KiADMET,singletasklipophilicity-astrazenecaADMET,singletaskmoleculeace-CHEMBL2147-KiADMET,singletaskcyp3a4-substrate-carbonmangelsADMET,singletaskclearance-microsome-azADMET,singletaskmoleculeace-CHEMBL239-EC50ADMET,singletaskmoleculeace-CHEMBL244-KiADMET,singletaskhia-houADMET,singletaskld50-zhuADMET,singletask
Docking,SingleTask (9)
posebusters_v1Docking,SingleTask · Docking task benchmark for 428 proteins and ligands.posebusters_v1Docking,SingleTask · Docking task benchmark for 428 proteins and ligands.posebusters_v1Docking,SingleTask · Docking task benchmark for 428 proteins and ligands.posebusters_v1Docking,SingleTask · Docking task benchmark for 428 proteins and ligands.posebusters_v1Docking,SingleTask · Docking task benchmark for 428 proteins and ligands.posebusters_v1Docking,SingleTask · Docking task benchmark for 428 proteins and ligands.posebusters_v1Docking,SingleTask · Docking task benchmark for 428 proteins and ligands.posebusters_v1Docking,SingleTask · Docking task benchmark for 428 proteins and ligands.posebusters_v1Docking,SingleTask · Docking task benchmark for 428 proteins and ligands.
Kinase,HitDiscovery (45)
pkis2-ret-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase RET wild type.pkis2-kit-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase KIT wild type.pkis2-egfr-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-kit-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase KIT wild type.pkis2-ret-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase RET wild type.pkis2-ret-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase RET wild type.pkis2-kit-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase KIT wild type.pkis2-egfr-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-kit-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase KIT wild type.pkis2-ret-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase RET wild type.pkis2-ret-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase RET wild type.pkis2-kit-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase KIT wild type.pkis2-egfr-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-kit-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase KIT wild type.pkis2-ret-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase RET wild type.pkis2-ret-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase RET wild type.pkis2-kit-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase KIT wild type.pkis2-egfr-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-kit-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase KIT wild type.pkis2-ret-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase RET wild type.pkis2-ret-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase RET wild type.pkis2-kit-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase KIT wild type.pkis2-egfr-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-kit-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase KIT wild type.pkis2-ret-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase RET wild type.pkis2-ret-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase RET wild type.pkis2-kit-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase KIT wild type.pkis2-egfr-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-kit-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase KIT wild type.pkis2-ret-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase RET wild type.pkis2-ret-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase RET wild type.pkis2-kit-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase KIT wild type.pkis2-egfr-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-kit-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase KIT wild type.pkis2-ret-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase RET wild type.pkis2-ret-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase RET wild type.pkis2-kit-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase KIT wild type.pkis2-egfr-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-kit-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase KIT wild type.pkis2-ret-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase RET wild type.pkis2-ret-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase RET wild type.pkis2-kit-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase KIT wild type.pkis2-egfr-wt-reg-v2Kinase,HitDiscovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-kit-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase KIT wild type.pkis2-ret-wt-cls-v2Kinase,HitDiscovery · Single task classification benchmark for kinase RET wild type.
Representation,Molecular Properties (18)
molprop-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-leadlike-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-leadlike-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-leadlike-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-leadlike-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-leadlike-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-leadlike-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-leadlike-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-leadlike-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-leadlike-250k-reg-v2Representation,Molecular Properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fo
adme,multitask (9)
adme-fang-r-1adme,multitask · A multitask benchmark for six ADME endpoints, utilizing a shared random split. adme-fang-r-1adme,multitask · A multitask benchmark for six ADME endpoints, utilizing a shared random split. adme-fang-r-1adme,multitask · A multitask benchmark for six ADME endpoints, utilizing a shared random split. adme-fang-r-1adme,multitask · A multitask benchmark for six ADME endpoints, utilizing a shared random split. adme-fang-r-1adme,multitask · A multitask benchmark for six ADME endpoints, utilizing a shared random split. adme-fang-r-1adme,multitask · A multitask benchmark for six ADME endpoints, utilizing a shared random split. adme-fang-r-1adme,multitask · A multitask benchmark for six ADME endpoints, utilizing a shared random split. adme-fang-r-1adme,multitask · A multitask benchmark for six ADME endpoints, utilizing a shared random split. adme-fang-r-1adme,multitask · A multitask benchmark for six ADME endpoints, utilizing a shared random split.
adme,singletask (90)
adme-fang-SOLU-reg-v1adme,singletask · Single task benchmark for ADME property LOG_SOLUBILITYadme-fang-PERM-reg-v1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RPPB-1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-PERM-1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HPPB-1adme,singletask · Single task benchmark for ADME property LOG_HPPBadme-fang-HCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RCLint-1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HCLint-1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RPPB-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-SOLU-reg-v1adme,singletask · Single task benchmark for ADME property LOG_SOLUBILITYadme-fang-PERM-reg-v1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RPPB-1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-PERM-1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HPPB-1adme,singletask · Single task benchmark for ADME property LOG_HPPBadme-fang-HCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RCLint-1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HCLint-1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RPPB-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-SOLU-reg-v1adme,singletask · Single task benchmark for ADME property LOG_SOLUBILITYadme-fang-PERM-reg-v1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RPPB-1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-PERM-1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HPPB-1adme,singletask · Single task benchmark for ADME property LOG_HPPBadme-fang-HCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RCLint-1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HCLint-1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RPPB-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-SOLU-reg-v1adme,singletask · Single task benchmark for ADME property LOG_SOLUBILITYadme-fang-PERM-reg-v1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RPPB-1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-PERM-1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HPPB-1adme,singletask · Single task benchmark for ADME property LOG_HPPBadme-fang-HCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RCLint-1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HCLint-1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RPPB-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-SOLU-reg-v1adme,singletask · Single task benchmark for ADME property LOG_SOLUBILITYadme-fang-PERM-reg-v1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RPPB-1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-PERM-1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HPPB-1adme,singletask · Single task benchmark for ADME property LOG_HPPBadme-fang-HCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RCLint-1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HCLint-1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RPPB-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-SOLU-reg-v1adme,singletask · Single task benchmark for ADME property LOG_SOLUBILITYadme-fang-PERM-reg-v1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RPPB-1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-PERM-1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HPPB-1adme,singletask · Single task benchmark for ADME property LOG_HPPBadme-fang-HCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RCLint-1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HCLint-1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RPPB-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-SOLU-reg-v1adme,singletask · Single task benchmark for ADME property LOG_SOLUBILITYadme-fang-PERM-reg-v1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RPPB-1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-PERM-1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HPPB-1adme,singletask · Single task benchmark for ADME property LOG_HPPBadme-fang-HCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RCLint-1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HCLint-1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RPPB-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-SOLU-reg-v1adme,singletask · Single task benchmark for ADME property LOG_SOLUBILITYadme-fang-PERM-reg-v1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RPPB-1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-PERM-1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HPPB-1adme,singletask · Single task benchmark for ADME property LOG_HPPBadme-fang-HCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RCLint-1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HCLint-1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RPPB-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-SOLU-reg-v1adme,singletask · Single task benchmark for ADME property LOG_SOLUBILITYadme-fang-PERM-reg-v1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RPPB-1adme,singletask · Single task benchmark for ADME property LOG_RPPBadme-fang-PERM-1adme,singletask · Single task benchmark for ADME property LOG_MDR1-MDCK_ERadme-fang-RCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HPPB-1adme,singletask · Single task benchmark for ADME property LOG_HPPBadme-fang-HCLint-reg-v1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RCLint-1adme,singletask · Single task benchmark for ADME property LOG_RLM_CLintadme-fang-HCLint-1adme,singletask · Single task benchmark for ADME property LOG_HLM_CLintadme-fang-RPPB-reg-v1adme,singletask · Single task benchmark for ADME property LOG_RPPB
benchmark (45)
bend-zeroshot-variant-effects-expressionbenchmarkbend-zeroshot-variant-effects-diseasebenchmarkrna-expression-prediction-dataset-taskbenchmark · RNA expression benchmark task with decile-based splits for balanced training and test datasetshello-world-benchmarkbenchmark · Single task regression for solibilitycho-dna-expression-prediction-dataset-taskbenchmark · DNA CHO gene expression benchmark task with decile-based splits for balanced training and test datasetsbend-zeroshot-variant-effects-expressionbenchmarkbend-zeroshot-variant-effects-diseasebenchmarkrna-expression-prediction-dataset-taskbenchmark · RNA expression benchmark task with decile-based splits for balanced training and test datasetshello-world-benchmarkbenchmark · Single task regression for solibilitycho-dna-expression-prediction-dataset-taskbenchmark · DNA CHO gene expression benchmark task with decile-based splits for balanced training and test datasetsbend-zeroshot-variant-effects-expressionbenchmarkbend-zeroshot-variant-effects-diseasebenchmarkrna-expression-prediction-dataset-taskbenchmark · RNA expression benchmark task with decile-based splits for balanced training and test datasetshello-world-benchmarkbenchmark · Single task regression for solibilitycho-dna-expression-prediction-dataset-taskbenchmark · DNA CHO gene expression benchmark task with decile-based splits for balanced training and test datasetsbend-zeroshot-variant-effects-expressionbenchmarkbend-zeroshot-variant-effects-diseasebenchmarkrna-expression-prediction-dataset-taskbenchmark · RNA expression benchmark task with decile-based splits for balanced training and test datasetshello-world-benchmarkbenchmark · Single task regression for solibilitycho-dna-expression-prediction-dataset-taskbenchmark · DNA CHO gene expression benchmark task with decile-based splits for balanced training and test datasetsbend-zeroshot-variant-effects-expressionbenchmarkbend-zeroshot-variant-effects-diseasebenchmarkrna-expression-prediction-dataset-taskbenchmark · RNA expression benchmark task with decile-based splits for balanced training and test datasetshello-world-benchmarkbenchmark · Single task regression for solibilitycho-dna-expression-prediction-dataset-taskbenchmark · DNA CHO gene expression benchmark task with decile-based splits for balanced training and test datasetsbend-zeroshot-variant-effects-expressionbenchmarkbend-zeroshot-variant-effects-diseasebenchmarkrna-expression-prediction-dataset-taskbenchmark · RNA expression benchmark task with decile-based splits for balanced training and test datasetshello-world-benchmarkbenchmark · Single task regression for solibilitycho-dna-expression-prediction-dataset-taskbenchmark · DNA CHO gene expression benchmark task with decile-based splits for balanced training and test datasetsbend-zeroshot-variant-effects-expressionbenchmarkbend-zeroshot-variant-effects-diseasebenchmarkrna-expression-prediction-dataset-taskbenchmark · RNA expression benchmark task with decile-based splits for balanced training and test datasetshello-world-benchmarkbenchmark · Single task regression for solibilitycho-dna-expression-prediction-dataset-taskbenchmark · DNA CHO gene expression benchmark task with decile-based splits for balanced training and test datasetsbend-zeroshot-variant-effects-expressionbenchmarkbend-zeroshot-variant-effects-diseasebenchmarkrna-expression-prediction-dataset-taskbenchmark · RNA expression benchmark task with decile-based splits for balanced training and test datasetshello-world-benchmarkbenchmark · Single task regression for solibilitycho-dna-expression-prediction-dataset-taskbenchmark · DNA CHO gene expression benchmark task with decile-based splits for balanced training and test datasetsbend-zeroshot-variant-effects-expressionbenchmarkbend-zeroshot-variant-effects-diseasebenchmarkrna-expression-prediction-dataset-taskbenchmark · RNA expression benchmark task with decile-based splits for balanced training and test datasetshello-world-benchmarkbenchmark · Single task regression for solibilitycho-dna-expression-prediction-dataset-taskbenchmark · DNA CHO gene expression benchmark task with decile-based splits for balanced training and test datasets
dataset (96)
drewry2014-pkis1-subset-v2dataset · A subset of PKIS dataset only including EGFR, RET, KIT kinases. PKIS is a data set of 367 small-molecule ATP-competitivemoleculeace-chembl287-kidataset · Bioassay CHEMBL287 of protein Membrane receptor molecular machine learning with activity cliffs.moleculeace-chembl3979-ec50dataset · Bioassay CHEMBL3979 of protein Nuclear hormone receptor subfamily 1 group C member 2 molecular machine learning with actmoleculeace-chembl4203-kidataset · Bioassay CHEMBL4203 of protein CMGC protein kinase CLK family molecular machine learning with activity cliffs.pm6-subset-v1dataset · Subset of quantum chemistry dataset which uses PM6 semi-empirical computation of the quantum properties.rxrx-compound-gene-activitydataset · Mapping the mechanisms by which drugs exert their actions is an important challenge in advancing the use of high-dimensibend-histone-modificationdataset · Multilabel classification of histone modifications in the K562 cell line from the BEND benchmarkrna-expression-predictiondataset · Collection of 13252 RNA samples with corresponding processed expression values (log scale clamped 0 to 1)moleculeace-chembl236-kidataset · Bioassay CHEMBL236 of protein Opioid receptor molecular machine learning with activity cliffs.cyp2c9-veithdataset · CYP2C9 inhibition.cho-dna-expression-prediction-datasetdataset · Collection of 11066 DNA samples from Chinese Hamster Ovary cells with corresponding processed expression values (log scaamesdataset · Drug mutagenicity.bbb-martinsdataset · Ability of a drug to penetrate the blood-brain barrier.moleculeace-chembl2835-kidataset · Bioassay CHEMBL2835 of protein Tyrosine protein kinase JakA family molecular machine learning with activity cliffs.cyp2c9-substrate-carbonmangelsdataset · CYP2C9 substrate.qm9-v1dataset · QM9 contains quantum chemical properties for a relevant, consistent, and comprehensive chemical space of small organic mcyp3a4-substrate-carbonmangelsdataset · CYP3A4 substrate.cyp2d6-veithdataset · CYP2D6 inhibition.molprop-250k-1dataset · Molecule properties computed for ZINC15 250K dataset. Those molecular properties are used to examinate the usefullness moleculeace-chembl233-kidataset · Bioassay CHEMBL233 of protein Opioid receptor molecular machine learning with activity cliffs.openplasmid-v1dataset · A dataset of ~150k multi-component plasmids originally deposited on Addgene. Features include textual descriptions, deppcba-1328-1564k-v1dataset · A subset of PubChem BioAssay, containing 1328 bioassays measured over 1564k compounds used by previous work to benchmarkmoleculeace-chembl2971-kidataset · Bioassay CHEMBL2971 of protein Tyrosine protein kinase JakA family molecular machine learning with activity cliffs.moleculeace-chembl228-kidataset · Bioassay CHEMBL228 of protein SLC06 neurotransmitter transporter family molecular machine learning with activity cliffs.moleculeace-chembl1862-kidataset · Bioassay CHEMBL1862 of protein Tyrosine protein kinase Abl family molecular machine learning with activity cliffs.moleculeace-chembl218-ec50dataset · Bioassay CHEMBL218 of protein Cannabinoid receptor molecular machine learning with activity cliffs.moleculeace-chembl234-kidataset · Bioassay CHEMBL234 of protein Dopamine receptor molecular machine learning with activity cliffs.hello-worlddataset · The two sdf files(hereby named 'solubility dataset') are originated from the Huuskonen dataset. The Huuskonen dataset coaz-solubility-v1dataset · Solubility in pH7.4 buffer experiment data released by AstraZenecanovartis-cyp3a4-v1dataset · CYP3A4 Time-Dependent Inhibition data released by Novartismoleculeace-chembl2047-ec50dataset · Bioassay CHEMBL2047 of protein Nuclear hormone receptor subfamily 1 group H member 4 molecular machine learning with actcho-dna-expression-prediction-setdataset · Collection of 11066 DNA samples from Chinese Hamster Ovary cells with corresponding processed expression values (log scaproteingymdataset · The ProteinGym protein fitness prediction benchmark. Includes ~2.8 million mutants, including both pathogenicity predicthia-houdataset · Human intestinal absorption readout.moleculeace-chembl214-kidataset · Bioassay CHEMBL214 of protein Serotonin receptor molecular machine learning with activity cliffs.az-ppb-clearance-v1dataset · Log percent of compound unbound to whole human plasma (PPB) experiment data released by AstraZenecaEGFR_binders-v1dataset · This dataset includes binding protein designs targeting the Epidermal growth factor receptor(EGFR), a drug target associmolprop-leadlike-250k-v2dataset · Leadlike molecule properties computed for ZINC22 250K dataset. Those molecular properties are used to examine the usefulclearance-microsome-azdataset · Microsomal intrinsic clearance.ld50-zhudataset · Acute toxicity LD50.cyp2d6-substrate-carbonmangelsdataset · CYP2D6 substrate.molprop-250k-v2dataset · Molecule properties computed for ZINC15 250K dataset. Those molecular properties are used to examinate the usefullness bend-variant-effects-diseasedataset · Binary classification of disease variants (ClinVar) from the BEND benchmarkkinase-pkis2-1dataset · A subset of PKIS 2 dataset only including EGFR, RET, KIT, LOK and SLK kinases. Profile of kinases PKIS2 which contains 6moleculeace-chembl4792-kidataset · Bioassay CHEMBL4792 of protein Orexin receptor molecular machine learning with activity cliffs.az-human-hlm-v1dataset · Intrinsic clearance measured in human liver microsomes experiment data released by AstraZenecamoleculeace-chembl237-kidataset · Bioassay CHEMBL237 of protein Opioid receptor molecular machine learning with activity cliffs.moleculeace-chembl238-kidataset · Bioassay CHEMBL238 of protein SLC06 neurotransmitter transporter family molecular machine learning with activity cliffs.dilidataset · Drug induced liver injury.moleculeace-chembl244-kidataset · Bioassay CHEMBL244 of protein Serine protease S1A subfamily molecular machine learning with activity cliffs.fang-2023-dmpkdataset · 120 prospective data sets, collected over 20 months across six ADME in vitro endpointsadme-fang-1dataset · A DMPK datasets of six ADME in vitro endpoints from fang et al. 2023. caco2-wangdataset · Caco permeability readout.vdss-lombardodataset · The volume of distribution at steady stateaz-logd-74-v1dataset · Octan-1-ol/water (pH7.4) distribution coefficent experiment data released by AstraZenecarna-expression-prediction-datasetdataset · Collection of 13252 RNA samples with corresponding processed expression values (log scale clamped 0 to 1)tox21-v1dataset · The Tox21 compound structures and activity measurements for 12 different qHTS assays were extracted from the Tox21 Data moleculeace-chembl204-kidataset · Bioassay CHEMBL204 of protein Serine protease S1A subfamily molecular machine learning with activity cliffs.moleculeace-chembl231-kidataset · Bioassay CHEMBL231 of protein Histamine receptor molecular machine learning with activity cliffs.d3r-cathepsin-c25s-v1dataset · Drug Design Data Resource Grand Challenge 4 Dataset: CathepsinShalf-life-obachdataset · Half life duration.ncats-rlm-v1dataset · ADME RLM Stability experiment data released by the National Center for Advancing Translational Sciencesmoleculeace-chembl239-ec50dataset · Bioassay CHEMBL239 of protein Nuclear hormone receptor subfamily 1 group C member 1 molecular machine learning with actimoleculeace-chembl2147-kidataset · Bioassay CHEMBL2147 of protein CAMK protein kinase PIM family molecular machine learning with activity cliffs.moleculeace-chembl264-kidataset · Bioassay CHEMBL264 of protein Histamine receptor molecular machine learning with activity cliffs.moleculeace-chembl1871-kidataset · Bioassay CHEMBL1871 of protein Nuclear hormone receptor subfamily 3 group C member 4 molecular machine learning with actkinase-pkis1-1dataset · A subset of PKIS dataset only including EGFR, RET, KIT kinases. PKIS is a data set of 367 small-molecule ATP-competitivencats-solubility-v1dataset · ADME Solubility experiment data released by the National Center for Advancing Translational Sciencesmoleculeace-chembl262-kidataset · Bioassay CHEMBL262 of protein CMGC protein kinase GSK family molecular machine learning with activity cliffs.IL7Ra_binders-v1dataset · This dataset includes binding protein designs targeting the interleukin-7 receptor alpha chain (IL7RA), a drug target asl1000-vcap-v1dataset · The LINCS L1000 is a database of high-throughput transcriptomics that screened more than 30,000 perturbations on a set omolprop-250k-leadlike-1dataset · Leadlike molecule properties computed for ZINC22 250K dataset. Those molecular properties are used to examine the usefudrewry2017-pkis2-subset-v2dataset · Kinases are essential drug targets due to their roles in cellular signaling and disease involvement, such as in cancer apgp-broccatellidataset · Pgp inhibition potency.moleculeace-chembl235-ec50dataset · Bioassay CHEMBL235 of protein Nuclear hormone receptor subfamily 1 group C member 3 molecular machine learning with actilipophilicity-astrazenecadataset · Activity of lipophilicity.bend-variant-effects-expressiondataset · Binary classification of expression variants (eQTLs) from the BEND benchmarkmoleculeace-chembl4005-kidataset · Bioassay CHEMBL4005 of protein Transferase molecular machine learning with activity cliffs.l1000-mcf7-v1dataset · The LINCS L1000 is a database of high-throughput transcriptomics that screened more than 30,000 perturbations on a set omoleculeace-chembl4616-ec50dataset · Bioassay CHEMBL4616 of protein GRP-related receptor molecular machine learning with activity cliffs.rna-expression-prediction-setdataset · Collection of 13252 RNA samples with corresponding processed expression values (log scale clamped 0 to 1)hergdataset · hERG inhibition.ncats-cyp-v1dataset · ADME Cytochrome P450 CYP2D6, CYP3A4, CYP2C9 antagonist experiment data released by the National Center for Advancing Tramotifhalludataset · Test the molecule perception of molecular LLMs by querying the existence of motifsposebusters-v1dataset · A diverse datasset of recent high-quality protein–ligand complexes which contain drug-like molecules for AI-based dockincyp3a4-veithdataset · CYP3A4 inhibition.moleculeace-chembl2034-kidataset · Bioassay CHEMBL2034 of protein Nuclear hormone receptor subfamily 3 group C member 1 molecular machine learning with actmoleculeace-chembl237-ec50dataset · Bioassay CHEMBL237 of protein Opioid receptor molecular machine learning with activity cliffs.bioavailability-madataset · Activity of bioavailability.egfr-binders-v0dataset · This dataset includes binding protein designs targeting the Epidermal growth factor receptor(EGFR), a drug target associzinc12k-v1dataset · A subset (12K) of ZINC molecular graphs (250K) dataset.adme-fang-v1dataset · Assessing ADME properties helps understand a drug candidate’s interaction with the body in terms of absorption, distribuclearance-hepatocyte-azdataset · Hepatocytic intrinsic clearance.solubility-aqsoldbdataset · Aqeuous solubility.ppbr-azdataset · Plasma protein binding rate.moleculeace-chembl219-kidataset · Bioassay CHEMBL219 of protein Dopamine receptor molecular machine learning with activity cliffs.
gene,compound (9)
RxRx-compound-gene-activity-benchmarkgene,compound · This benchmark evaluates the zero-shot prediction of compound-gene activity. It is originally designed to be used with tRxRx-compound-gene-activity-benchmarkgene,compound · This benchmark evaluates the zero-shot prediction of compound-gene activity. It is originally designed to be used with tRxRx-compound-gene-activity-benchmarkgene,compound · This benchmark evaluates the zero-shot prediction of compound-gene activity. It is originally designed to be used with tRxRx-compound-gene-activity-benchmarkgene,compound · This benchmark evaluates the zero-shot prediction of compound-gene activity. It is originally designed to be used with tRxRx-compound-gene-activity-benchmarkgene,compound · This benchmark evaluates the zero-shot prediction of compound-gene activity. It is originally designed to be used with tRxRx-compound-gene-activity-benchmarkgene,compound · This benchmark evaluates the zero-shot prediction of compound-gene activity. It is originally designed to be used with tRxRx-compound-gene-activity-benchmarkgene,compound · This benchmark evaluates the zero-shot prediction of compound-gene activity. It is originally designed to be used with tRxRx-compound-gene-activity-benchmarkgene,compound · This benchmark evaluates the zero-shot prediction of compound-gene activity. It is originally designed to be used with tRxRx-compound-gene-activity-benchmarkgene,compound · This benchmark evaluates the zero-shot prediction of compound-gene activity. It is originally designed to be used with t
kinase,hit-discovery (72)
pkis2-lok-slk-c-1kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-ret-wt-c-1kinase,hit-discovery · Single task classification benchmark for RET wild type.pkis2-ret-wt-r-1kinase,hit-discovery · Singletask regression benchmark for RET wild type.pkis2-egfr-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-lok-slk-cls-v2kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-kit-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase KIT wild type.pkis2-lok-slk-r-1kinase,hit-discovery · Multitask regression benchmark for LOK and SLK wild type.pkis2-kit-wt-c-1kinase,hit-discovery · Single task classification benchmark for kinase KIT wild type.pkis2-lok-slk-c-1kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-ret-wt-c-1kinase,hit-discovery · Single task classification benchmark for RET wild type.pkis2-ret-wt-r-1kinase,hit-discovery · Singletask regression benchmark for RET wild type.pkis2-egfr-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-lok-slk-cls-v2kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-kit-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase KIT wild type.pkis2-lok-slk-r-1kinase,hit-discovery · Multitask regression benchmark for LOK and SLK wild type.pkis2-kit-wt-c-1kinase,hit-discovery · Single task classification benchmark for kinase KIT wild type.pkis2-lok-slk-c-1kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-ret-wt-c-1kinase,hit-discovery · Single task classification benchmark for RET wild type.pkis2-ret-wt-r-1kinase,hit-discovery · Singletask regression benchmark for RET wild type.pkis2-egfr-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-lok-slk-cls-v2kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-kit-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase KIT wild type.pkis2-lok-slk-r-1kinase,hit-discovery · Multitask regression benchmark for LOK and SLK wild type.pkis2-kit-wt-c-1kinase,hit-discovery · Single task classification benchmark for kinase KIT wild type.pkis2-lok-slk-c-1kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-ret-wt-c-1kinase,hit-discovery · Single task classification benchmark for RET wild type.pkis2-ret-wt-r-1kinase,hit-discovery · Singletask regression benchmark for RET wild type.pkis2-egfr-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-lok-slk-cls-v2kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-kit-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase KIT wild type.pkis2-lok-slk-r-1kinase,hit-discovery · Multitask regression benchmark for LOK and SLK wild type.pkis2-kit-wt-c-1kinase,hit-discovery · Single task classification benchmark for kinase KIT wild type.pkis2-lok-slk-c-1kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-ret-wt-c-1kinase,hit-discovery · Single task classification benchmark for RET wild type.pkis2-ret-wt-r-1kinase,hit-discovery · Singletask regression benchmark for RET wild type.pkis2-egfr-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-lok-slk-cls-v2kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-kit-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase KIT wild type.pkis2-lok-slk-r-1kinase,hit-discovery · Multitask regression benchmark for LOK and SLK wild type.pkis2-kit-wt-c-1kinase,hit-discovery · Single task classification benchmark for kinase KIT wild type.pkis2-lok-slk-c-1kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-ret-wt-c-1kinase,hit-discovery · Single task classification benchmark for RET wild type.pkis2-ret-wt-r-1kinase,hit-discovery · Singletask regression benchmark for RET wild type.pkis2-egfr-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-lok-slk-cls-v2kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-kit-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase KIT wild type.pkis2-lok-slk-r-1kinase,hit-discovery · Multitask regression benchmark for LOK and SLK wild type.pkis2-kit-wt-c-1kinase,hit-discovery · Single task classification benchmark for kinase KIT wild type.pkis2-lok-slk-c-1kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-ret-wt-c-1kinase,hit-discovery · Single task classification benchmark for RET wild type.pkis2-ret-wt-r-1kinase,hit-discovery · Singletask regression benchmark for RET wild type.pkis2-egfr-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-lok-slk-cls-v2kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-kit-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase KIT wild type.pkis2-lok-slk-r-1kinase,hit-discovery · Multitask regression benchmark for LOK and SLK wild type.pkis2-kit-wt-c-1kinase,hit-discovery · Single task classification benchmark for kinase KIT wild type.pkis2-lok-slk-c-1kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-ret-wt-c-1kinase,hit-discovery · Single task classification benchmark for RET wild type.pkis2-ret-wt-r-1kinase,hit-discovery · Singletask regression benchmark for RET wild type.pkis2-egfr-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-lok-slk-cls-v2kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-kit-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase KIT wild type.pkis2-lok-slk-r-1kinase,hit-discovery · Multitask regression benchmark for LOK and SLK wild type.pkis2-kit-wt-c-1kinase,hit-discovery · Single task classification benchmark for kinase KIT wild type.pkis2-lok-slk-c-1kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-ret-wt-c-1kinase,hit-discovery · Single task classification benchmark for RET wild type.pkis2-ret-wt-r-1kinase,hit-discovery · Singletask regression benchmark for RET wild type.pkis2-egfr-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase EGFR wild type.pkis2-lok-slk-cls-v2kinase,hit-discovery · Multitask classification benchmark for LOK and SLK wild type.pkis2-kit-wt-r-1kinase,hit-discovery · Singletask regression benchmark for kinase KIT wild type.pkis2-lok-slk-r-1kinase,hit-discovery · Multitask regression benchmark for LOK and SLK wild type.pkis2-kit-wt-c-1kinase,hit-discovery · Single task classification benchmark for kinase KIT wild type.
kinase,hit-discovery,selectivity (45)
pkis1-egfr-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for kinase EGFR wild type and L858R mutant.pkis1-egfr-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for kinase EGFR wild type and L858R mutant.pkis1-kit-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-kit-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-ret-wt-mut-c-1kinase,hit-discovery,selectivity · Multitask classification benchmark for RET wild type, mutant V804L, and mutant Y791F.pkis1-egfr-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for kinase EGFR wild type and L858R mutant.pkis1-egfr-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for kinase EGFR wild type and L858R mutant.pkis1-kit-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-kit-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-ret-wt-mut-c-1kinase,hit-discovery,selectivity · Multitask classification benchmark for RET wild type, mutant V804L, and mutant Y791F.pkis1-egfr-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for kinase EGFR wild type and L858R mutant.pkis1-egfr-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for kinase EGFR wild type and L858R mutant.pkis1-kit-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-kit-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-ret-wt-mut-c-1kinase,hit-discovery,selectivity · Multitask classification benchmark for RET wild type, mutant V804L, and mutant Y791F.pkis1-egfr-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for kinase EGFR wild type and L858R mutant.pkis1-egfr-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for kinase EGFR wild type and L858R mutant.pkis1-kit-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-kit-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-ret-wt-mut-c-1kinase,hit-discovery,selectivity · Multitask classification benchmark for RET wild type, mutant V804L, and mutant Y791F.pkis1-egfr-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for kinase EGFR wild type and L858R mutant.pkis1-egfr-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for kinase EGFR wild type and L858R mutant.pkis1-kit-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-kit-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-ret-wt-mut-c-1kinase,hit-discovery,selectivity · Multitask classification benchmark for RET wild type, mutant V804L, and mutant Y791F.pkis1-egfr-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for kinase EGFR wild type and L858R mutant.pkis1-egfr-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for kinase EGFR wild type and L858R mutant.pkis1-kit-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-kit-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-ret-wt-mut-c-1kinase,hit-discovery,selectivity · Multitask classification benchmark for RET wild type, mutant V804L, and mutant Y791F.pkis1-egfr-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for kinase EGFR wild type and L858R mutant.pkis1-egfr-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for kinase EGFR wild type and L858R mutant.pkis1-kit-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-kit-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-ret-wt-mut-c-1kinase,hit-discovery,selectivity · Multitask classification benchmark for RET wild type, mutant V804L, and mutant Y791F.pkis1-egfr-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for kinase EGFR wild type and L858R mutant.pkis1-egfr-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for kinase EGFR wild type and L858R mutant.pkis1-kit-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-kit-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-ret-wt-mut-c-1kinase,hit-discovery,selectivity · Multitask classification benchmark for RET wild type, mutant V804L, and mutant Y791F.pkis1-egfr-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for kinase EGFR wild type and L858R mutant.pkis1-egfr-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for kinase EGFR wild type and L858R mutant.pkis1-kit-wt-mut-c-1kinase,hit-discovery,selectivity · A multitask classification benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-kit-wt-mut-r-1kinase,hit-discovery,selectivity · A multitask regression benchmark for KIT wild type, T670I mutant and KV560G_mutant.pkis1-ret-wt-mut-c-1kinase,hit-discovery,selectivity · Multitask classification benchmark for RET wild type, mutant V804L, and mutant Y791F.
multitask (45)
l1000-vcap-v1multitask · A multitask regression benchmark for ZINC12K dataset.zinc12k-v1multitask · A multitask regression benchmark for ZINC12K dataset.pcba-1328-1564k-v1multitask · A multitask classification benchmark for binding predictions.qm9-v1multitask · A multitask regression benchmark for QM9 datasetl1000-mcf7-v1multitask · A multitask regression benchmark for ZINC12K dataset.l1000-vcap-v1multitask · A multitask regression benchmark for ZINC12K dataset.zinc12k-v1multitask · A multitask regression benchmark for ZINC12K dataset.pcba-1328-1564k-v1multitask · A multitask classification benchmark for binding predictions.qm9-v1multitask · A multitask regression benchmark for QM9 datasetl1000-mcf7-v1multitask · A multitask regression benchmark for ZINC12K dataset.l1000-vcap-v1multitask · A multitask regression benchmark for ZINC12K dataset.zinc12k-v1multitask · A multitask regression benchmark for ZINC12K dataset.pcba-1328-1564k-v1multitask · A multitask classification benchmark for binding predictions.qm9-v1multitask · A multitask regression benchmark for QM9 datasetl1000-mcf7-v1multitask · A multitask regression benchmark for ZINC12K dataset.l1000-vcap-v1multitask · A multitask regression benchmark for ZINC12K dataset.zinc12k-v1multitask · A multitask regression benchmark for ZINC12K dataset.pcba-1328-1564k-v1multitask · A multitask classification benchmark for binding predictions.qm9-v1multitask · A multitask regression benchmark for QM9 datasetl1000-mcf7-v1multitask · A multitask regression benchmark for ZINC12K dataset.l1000-vcap-v1multitask · A multitask regression benchmark for ZINC12K dataset.zinc12k-v1multitask · A multitask regression benchmark for ZINC12K dataset.pcba-1328-1564k-v1multitask · A multitask classification benchmark for binding predictions.qm9-v1multitask · A multitask regression benchmark for QM9 datasetl1000-mcf7-v1multitask · A multitask regression benchmark for ZINC12K dataset.l1000-vcap-v1multitask · A multitask regression benchmark for ZINC12K dataset.zinc12k-v1multitask · A multitask regression benchmark for ZINC12K dataset.pcba-1328-1564k-v1multitask · A multitask classification benchmark for binding predictions.qm9-v1multitask · A multitask regression benchmark for QM9 datasetl1000-mcf7-v1multitask · A multitask regression benchmark for ZINC12K dataset.l1000-vcap-v1multitask · A multitask regression benchmark for ZINC12K dataset.zinc12k-v1multitask · A multitask regression benchmark for ZINC12K dataset.pcba-1328-1564k-v1multitask · A multitask classification benchmark for binding predictions.qm9-v1multitask · A multitask regression benchmark for QM9 datasetl1000-mcf7-v1multitask · A multitask regression benchmark for ZINC12K dataset.l1000-vcap-v1multitask · A multitask regression benchmark for ZINC12K dataset.zinc12k-v1multitask · A multitask regression benchmark for ZINC12K dataset.pcba-1328-1564k-v1multitask · A multitask classification benchmark for binding predictions.qm9-v1multitask · A multitask regression benchmark for QM9 datasetl1000-mcf7-v1multitask · A multitask regression benchmark for ZINC12K dataset.l1000-vcap-v1multitask · A multitask regression benchmark for ZINC12K dataset.zinc12k-v1multitask · A multitask regression benchmark for ZINC12K dataset.pcba-1328-1564k-v1multitask · A multitask classification benchmark for binding predictions.qm9-v1multitask · A multitask regression benchmark for QM9 datasetl1000-mcf7-v1multitask · A multitask regression benchmark for ZINC12K dataset.
protein-design,singletask (18)
EGFR_binders_binary_cls-v0protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v1protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v0protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v1protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v0protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v1protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v0protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v1protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v0protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v1protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v0protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v1protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v0protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v1protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v0protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v1protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v0protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.EGFR_binders_binary_cls-v1protein-design,singletask · Single task benchmark for protein binder design targeting the EGFR.
representation,properties (18)
molprop-250k-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-leadlike-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 leadlike compounds sourced from ZINC22, molprop-250k-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-leadlike-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 leadlike compounds sourced from ZINC22, molprop-250k-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-leadlike-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 leadlike compounds sourced from ZINC22, molprop-250k-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-leadlike-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 leadlike compounds sourced from ZINC22, molprop-250k-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-leadlike-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 leadlike compounds sourced from ZINC22, molprop-250k-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-leadlike-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 leadlike compounds sourced from ZINC22, molprop-250k-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-leadlike-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 leadlike compounds sourced from ZINC22, molprop-250k-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-leadlike-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 leadlike compounds sourced from ZINC22, molprop-250k-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 compounds sourced from ZINC15, with a fomolprop-250k-leadlike-r-1representation,properties · A multitask benchmark designed to predict nine molecular properties for 250,000 leadlike compounds sourced from ZINC22,
toxicity,multitask (9)
tox21-v1toxicity,multitask · A multitask classification benchmark for Tox21 challenge.tox21-v1toxicity,multitask · A multitask classification benchmark for Tox21 challenge.tox21-v1toxicity,multitask · A multitask classification benchmark for Tox21 challenge.tox21-v1toxicity,multitask · A multitask classification benchmark for Tox21 challenge.tox21-v1toxicity,multitask · A multitask classification benchmark for Tox21 challenge.tox21-v1toxicity,multitask · A multitask classification benchmark for Tox21 challenge.tox21-v1toxicity,multitask · A multitask classification benchmark for Tox21 challenge.tox21-v1toxicity,multitask · A multitask classification benchmark for Tox21 challenge.tox21-v1toxicity,multitask · A multitask classification benchmark for Tox21 challenge.