Hugging Face
Models
Datasets
Spaces
Buckets
new
Docs
Enterprise
Pricing
Log In
Sign Up
Edit Datasets filters
Main
Tasks
Libraries
Languages
Licenses
Other
1
Reset Other
function-calling
art
Synthetic
medical
code
biology
finance
legal
chemistry
agent
music
climate
Apply filters
Datasets
10
Full-text search
Edit filters
Sort: Trending
Active filters:
computational-chemistry
Clear all
openadmet/pxr-challenge-train-test
Viewer
•
Updated
9 days ago
•
28.6k
•
1.56k
•
11
jablonkagroup/chempile-code
Viewer
•
Updated
Aug 13, 2025
•
2.27M
•
234
•
5
SandboxAQ/aqcat25-dataset
Viewer
•
Updated
Oct 30, 2025
•
11.1M
•
63
•
33
zihaojing/MuMo-Finetuning
Viewer
•
Updated
Oct 29, 2025
•
420k
•
169
entropy4energy/S4E-MatForge
Updated
Dec 10, 2025
•
7
yunhengzounvidia/geomconf-rlvr
Viewer
•
Updated
Feb 2
•
10k
•
16
SZU-ADDG/ZINC-Curated
Viewer
•
Updated
Feb 22
•
553M
•
3.59k
•
2
SandboxAQ/aqvolt26-dataset-subset
Viewer
•
Updated
11 days ago
•
457
•
82
introvoyz041/ZINC-Curated
Viewer
•
Updated
24 days ago
•
553M
•
3.25k
introvoyz041/pxr-challenge-train-test
Viewer
•
Updated
17 days ago
•
28.6k
•
38