datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
JudgeBias-DPO-RefFree-LOSO-iupac
JudgeBias-DPO-RefFree-LOSO-iupac
A Leave-One-Swap-Type-Out (LOSO) variant of JudgeBias-DPO-RefFree for evaluating out-of-distribution generalization of DPO-trained LLM judges.
Held-out Swap Type
Field
Value
Swap type
IUPAC
Axis
τ⁺ (representational)
Removed dataset
llm_to_iupac_100pct
Description
compound-to-IUPAC name conversion
All DPO pairs derived from llm_to_iupac_100pct have been removed from both training and validation splits. The… See the full description on the dataset page: https://huggingface.co/datasets/iknow-lab/JudgeBias-DPO-RefFree-LOSO-iupac.IUPAC_pKa
IUPAC_pKa
IUPAC_pKa dataset contains high-confidence pKa values digitized from three IUPAC reference books, with chemical identifiers (SMILES, InChI) and metadata on acidity, temperature, solvent, and measurement methods.
The dataset consists of 24,222 rows corresponding to 10,624 uniqe molecules.
This is a mirror of the Official Github repo where the dataset v2_2 was uploaded.
Preprocessing
We utilized the raw data uploaded on Github and performed several… See the full description on the dataset page: https://huggingface.co/datasets/maomlab/IUPAC_pKa.CID_SID_IUPAC_PAIN
Dataset Purpose
The dataset CID_SID_IUPAC_PAIN had been used in the study "Leveraging of the IUPAC Names and Machine Learning for Assisting Drug Discovery and Development, demonstrated on the Case of Human Tyrosyl-DNA Phosphodiesterase 1 (TDP1) Inhibitors" https://doi.org/10.48550/arXiv.2503.05591
Info
This dataset is from samples used in the PubChem AID 686978 bioassay focuced on "qHTS for Inhibitors of Human Tyrosyl-DNA Phosphodiesterase 1 (TDP1): qHTS in Cells in… See the full description on the dataset page: https://huggingface.co/datasets/ivanovaml/CID_SID_IUPAC_PAIN.CHOP_inhibitors_IUPACThe CHOP_inhibitors_IUPAC dataset is a part of the study "Predicting Nanoparticle Effects on Small Biomolecule Functionalities Using the Capability of Scikit-learn and PyTorch: A Case Study on Inhibitors of the DNA Damage-Inducible Transcript 3 (CHOP)"
https://doi.org/10.48550/arXiv.2504.09537
This dataset consists of 19,499 rows, each representing a distinct small molecule sample. It contains 3,213 columns, which are features.
Column Details
Column 1: PubChem compound identifier (CID).… See the full description on the dataset page: https://huggingface.co/datasets/ivanovaml/CHOP_inhibitors_IUPAC.TDP1_targetsInhibitors_CID_SID_IUPACs_functionalGroups
Purpose of the Dataset
The TDP1_targetsInhibitors_CID_SID_IUPACs_functionalGroups dataset is a part of the study "Leveraging of the IUPAC Names and Machine Learning for Assisting Drug Discovery and Development, demonstrated on the Case of Human Tyrosyl-DNA Phosphodiesterase 1 (TDP1) Inhibitors" https://doi.org/10.48550/arXiv.2503.05591
Dataset Details
This dataset had been leveraged for computations, such as:
determine the most or least desirable functional… See the full description on the dataset page: https://huggingface.co/datasets/ivanovaml/TDP1_targetsInhibitors_CID_SID_IUPACs_functionalGroups.