@schimunek.bsky.social
Come and evaluate your model on the Tox21 leaderboard on Hugging Face!
As a nice side benefit, your model becomes visible and easily accessible to the community — all through our FastAPI template.
As a nice side benefit, your model becomes visible and easily accessible to the community — all through our FastAPI template.
Measuring AI Progress in Drug Discovery - A NEW LEADERBOARD IN TOWN
2015-2025: turns out that there's hardly any improvement. AI bubble?
GPT is at 70% for this task, whereas the best methods get close to 85%.
Leaderboard: huggingface.co/spaces/ml-jk...
P: arxiv.org/abs/2511.14744
2015-2025: turns out that there's hardly any improvement. AI bubble?
GPT is at 70% for this task, whereas the best methods get close to 85%.
Leaderboard: huggingface.co/spaces/ml-jk...
P: arxiv.org/abs/2511.14744
November 19, 2025 at 7:03 AM
Come and evaluate your model on the Tox21 leaderboard on Hugging Face!
As a nice side benefit, your model becomes visible and easily accessible to the community — all through our FastAPI template.
As a nice side benefit, your model becomes visible and easily accessible to the community — all through our FastAPI template.
Need to predict bioactivity 🧪 but only have limited data ❌?
Try our interactive app for prompting MHNfs — a state-of-the-art model for few-shot molecule–property prediction. No coding or training needed. 🚀
📄 Paper:
pubs.acs.org/doi/10.1021/...
🖥️ App:
huggingface.co/spaces/ml-jk...
Try our interactive app for prompting MHNfs — a state-of-the-art model for few-shot molecule–property prediction. No coding or training needed. 🚀
📄 Paper:
pubs.acs.org/doi/10.1021/...
🖥️ App:
huggingface.co/spaces/ml-jk...
MHNfs: Prompting In-Context Bioactivity Predictions for Low-Data Drug Discovery
Today’s drug discovery increasingly relies on computational and machine learning approaches to identify novel candidates, yet data scarcity remains a significant challenge. To address this limitation,...
pubs.acs.org
May 13, 2025 at 8:27 AM
Need to predict bioactivity 🧪 but only have limited data ❌?
Try our interactive app for prompting MHNfs — a state-of-the-art model for few-shot molecule–property prediction. No coding or training needed. 🚀
📄 Paper:
pubs.acs.org/doi/10.1021/...
🖥️ App:
huggingface.co/spaces/ml-jk...
Try our interactive app for prompting MHNfs — a state-of-the-art model for few-shot molecule–property prediction. No coding or training needed. 🚀
📄 Paper:
pubs.acs.org/doi/10.1021/...
🖥️ App:
huggingface.co/spaces/ml-jk...
Reposted
The Machine Learning for Molecules workshop 2024 will take place THIS FRIDAY, December 6.
Tickets for in-person participation are "SOLD" OUT.
We still have a few free tickets for online/virtual participation!
Registration link here: moleculediscovery.github.io/workshop2024/
Tickets for in-person participation are "SOLD" OUT.
We still have a few free tickets for online/virtual participation!
Registration link here: moleculediscovery.github.io/workshop2024/
ML for molecules and materials in the era of LLMs [ML4Molecules]
ELLIS workshop, HYBRID, December 6, 2024
moleculediscovery.github.io
December 3, 2024 at 12:35 PM
The Machine Learning for Molecules workshop 2024 will take place THIS FRIDAY, December 6.
Tickets for in-person participation are "SOLD" OUT.
We still have a few free tickets for online/virtual participation!
Registration link here: moleculediscovery.github.io/workshop2024/
Tickets for in-person participation are "SOLD" OUT.
We still have a few free tickets for online/virtual participation!
Registration link here: moleculediscovery.github.io/workshop2024/