datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
chemistry-knowledge
ChemBricks Knowledge
Does caffeine prefer water or an oil-like liquid?Why can adding one small group change a molecule's behavior?Can we design a molecule that interacts more favorably with water while meeting other constraints?How much energy does it take to remove an electron from a molecule?
These are the kinds of questions behind this dataset. Each investigation connects a question to recorded calculations, an answer, and the evidence needed to examine that answer.
Created… See the full description on the dataset page: https://huggingface.co/datasets/chembricks/chemistry-knowledge.yher-chemistry-question-bank
YHer Chemistry Question Bank
The data layer of an evidence-bound diagnostic learning system for Shanghai high-school chemistry (Chris-TLC/YHer-skill).
Every record in this dataset is derived from publicly released Shanghai gaokao and mock examination papers through deterministic mechanical structuring: text extraction, layout repair, and answer alignment. No content is model-generated.
What's inside
The dataset ships in two configs:
Config
Records
Content… See the full description on the dataset page: https://huggingface.co/datasets/Chris-TLC/yher-chemistry-question-bank.quantum-simulation-chemistry-materials
Neura Parse — Quantum Simulation of Chemistry & Materials: Encodings, VQE/QPE & Dynamics
An application-deep, code-backed vertical on simulating quantum matter: electronic-structure problems, fermion-to-qubit encodings, Hamiltonian factorizations, ground/excited-state and real-time-dynamics algorithms, and analog simulation, with end-to-end resource estimates and honest classical-competitor accounting. Built with Qiskit Nature, OpenFermion, PennyLane-QChem, and PySCF — far… See the full description on the dataset page: https://huggingface.co/datasets/Neura-parse/quantum-simulation-chemistry-materials.NCERT_Chemistry_11thNCERT_Chemistry_12thorganic-chemistry-synthesis-planning-corpus
Organic Chemistry Synthesis Planning Corpus
Status: actively ingesting. A comprehensive reaction backbone is already uploaded
(millions of reactions; see Ingested data below). Curation and
additional sources are ongoing. See Roadmap.
Quickstart (for students / first-time users)
You need a free Hugging Face account, and to accept this dataset's terms on its page (it's gated).
pip install datasets transformers
huggingface-cli login
from datasets import… See the full description on the dataset page: https://huggingface.co/datasets/Solshine/organic-chemistry-synthesis-planning-corpus.