Hugging Face
Models
Datasets
Spaces
Buckets
new
Docs
Enterprise
Pricing
Website
Tasks
HuggingChat
Collections
Languages
Organizations
Community
Blog
Posts
Daily Papers
Learn
Discord
Forum
GitHub
Solutions
Team & Enterprise
Hugging Face PRO
Enterprise Support
Inference Providers
Inference Endpoints
Storage Buckets
Log In
Sign Up
Edit Datasets filters
Main
Tasks
Libraries
Languages
Licenses
Other
1
Reset Other
turkish
art
Synthetic
medical
code
biology
finance
legal
chemistry
agent
music
climate
Apply filters
Datasets
109
Full-text search
Edit filters
Sort: Trending
Active filters:
drug-discovery
Clear all
MolDeTox/MolDeTox
Viewer
•
Updated
5 days ago
•
212k
•
535
•
12
LG-AI-Research/MolDesignBench
Viewer
•
Updated
13 days ago
•
2k
•
64
•
1
datamol-io/safe-gpt
Viewer
•
Updated
Jan 12
•
1.17B
•
2.72k
•
4
tlemenestrel/Smiles2Dock
Viewer
•
Updated
Aug 21, 2025
•
17.9M
•
135
•
1
gbyuvd/coconut-chembl34-selfies-mlm
Viewer
•
Updated
Sep 6, 2025
•
270k
•
64
gbyuvd/coconut-chembl34-mol-sim
Viewer
•
Updated
Sep 6, 2025
•
1.17M
•
55
gbyuvd/chembl34-hs221-drugtarget
Viewer
•
Updated
Sep 6, 2025
•
221k
•
45
•
1
liuganghuggingface/Llamole-MolQA
Viewer
•
Updated
Oct 10, 2024
•
128k
•
141
•
1
Metanova/SAVI-2020
Updated
Sep 23, 2025
•
1.36k
•
2
vmsavla/ro4_vs_d2
Viewer
•
Updated
Apr 23, 2025
•
15.5M
•
18
jablonkagroup/chempile-mlift
Viewer
•
Updated
Jul 27, 2025
•
51.5M
•
6.39k
•
14
jablonkagroup/chempile-lift
Viewer
•
Updated
Jan 12
•
176M
•
2.17k
•
7
oxai4science/sagan-mc
Viewer
•
Updated
May 27, 2025
•
423k
•
34
•
6
photonmz/pdbbindpp-2020
Updated
May 26, 2025
•
84
•
1
HydroSophyTech/ToxiMol-benchmark
Viewer
•
Updated
9 days ago
•
660
•
240
•
2
Derify/pubchem_10m_genmol_similarity
Viewer
•
Updated
Sep 9, 2025
•
21M
•
111
FuhaiLiAiLab/BioMedGraphica
Viewer
•
Updated
Mar 27
•
835k
•
175
summykai/chem-rlvr-TEST
Viewer
•
Updated
Jul 30, 2025
•
7k
•
55
summykai/chem-rlvr-TEST-2
Viewer
•
Updated
Jul 31, 2025
•
10.4k
•
36
summykai/chem-rlvr-TEST-3
Viewer
•
Updated
Jul 31, 2025
•
16.7k
•
52
summykai/chem-rlvr-TEST-4
Viewer
•
Updated
Jul 31, 2025
•
16.7k
•
48
gomesgroup/iron-mind-data
Updated
Apr 3
•
69
•
1
summykai/chem-rlvr-TEST-5
Viewer
•
Updated
Aug 9, 2025
•
16.7k
•
62
molport/In-stock-Screening-Compound-Database
Viewer
•
Updated
13 days ago
•
5.4M
•
89
•
1
eve-bio/drug-target-activity
Viewer
•
Updated
12 days ago
•
583k
•
186
•
38
Y-Tarl/BioGraphFusion
Viewer
•
Updated
Sep 22, 2025
•
156k
•
11
•
1
hugging-science/awesome-food-allergy-datasets
Viewer
•
Updated
Oct 15, 2025
•
72
•
64
•
6
gbyuvd/chemq3-molsim-sft-smiles
Viewer
•
Updated
Oct 23, 2025
•
777k
•
109
liuganghuggingface/demodiff_downstream
Viewer
•
Updated
Oct 15, 2025
•
12.4k
•
184
zihaojing/MuMo-Pretraining
Viewer
•
Updated
Oct 29, 2025
•
1.59M
•
1.09k
Previous
1
2
3
4
Next