datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
MoleculeNet_PCBA
MoleculeNet PCBA
PCBA (PubChem BioAssay) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict biological activity against 128 bioassays, generated by high-throughput screening (HTS). All tasks are binary active/non-active.
Note that targets have missing values. Algorithms should be evaluated only on present labels. For training data, you may want to impute them, e.g. with zeros.
Characteristic… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_PCBA.pc-bench-results
Paper Circle: An Open-source Multi-agent Research Discovery and Analysis Framework
Komal Kumar1, Aman Chadha2, Salman Khan1, Fahad Shahbaz Khan1, Hisham Cholakkal1
1 Mohamed bin Zayed University of Artificial Intelligence 2 AWS Generative AI Innovation Center, Amazon Web Services
[Github] [arXiv] [Live Demo] [Benchmark]