Andreas Mayr
@mayrandreas.bsky.social
Postdoctoral Senior Scientist working at Johannes Kepler University Linz (Austria)
Some other profiles:
https://scholar.google.com/citations?user=3-Iw0tgAAAAJ&hl=de
https://at.linkedin.com/in/andreas-mayr-48479664
Some other profiles:
https://scholar.google.com/citations?user=3-Iw0tgAAAAJ&hl=de
https://at.linkedin.com/in/andreas-mayr-48479664
Unfortunately the original Tox21 Challenge dataset benchmark was redefined in other studies, which limits comparability of the performance of different prediction methods.
Now my colleagues have created a reproducible leaderboard hosted on Hugging Face.
Now my colleagues have created a reproducible leaderboard hosted on Hugging Face.
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 8:08 AM
Unfortunately the original Tox21 Challenge dataset benchmark was redefined in other studies, which limits comparability of the performance of different prediction methods.
Now my colleagues have created a reproducible leaderboard hosted on Hugging Face.
Now my colleagues have created a reproducible leaderboard hosted on Hugging Face.
Reposted by Andreas Mayr
It's happening again!!!
ML4Molecules workshop 2025.
within the #ELLIS Unconference, preceding #EurIPS.
More infos: moleculediscovery.github.io/workshop2025/
ML4Molecules workshop 2025.
within the #ELLIS Unconference, preceding #EurIPS.
More infos: moleculediscovery.github.io/workshop2025/
September 23, 2025 at 6:12 AM
It's happening again!!!
ML4Molecules workshop 2025.
within the #ELLIS Unconference, preceding #EurIPS.
More infos: moleculediscovery.github.io/workshop2025/
ML4Molecules workshop 2025.
within the #ELLIS Unconference, preceding #EurIPS.
More infos: moleculediscovery.github.io/workshop2025/
Reposted by Andreas Mayr
Happy to introduce 🔥LaM-SLidE🔥!
We show how trajectories of spatial dynamical systems can be modeled in latent space by
--> leveraging IDENTIFIERS.
📚Paper: arxiv.org/abs/2502.12128
💻Code: github.com/ml-jku/LaM-S...
📝Blog: ml-jku.github.io/LaM-SLidE/
1/n
We show how trajectories of spatial dynamical systems can be modeled in latent space by
--> leveraging IDENTIFIERS.
📚Paper: arxiv.org/abs/2502.12128
💻Code: github.com/ml-jku/LaM-S...
📝Blog: ml-jku.github.io/LaM-SLidE/
1/n
May 22, 2025 at 12:24 PM
Happy to introduce 🔥LaM-SLidE🔥!
We show how trajectories of spatial dynamical systems can be modeled in latent space by
--> leveraging IDENTIFIERS.
📚Paper: arxiv.org/abs/2502.12128
💻Code: github.com/ml-jku/LaM-S...
📝Blog: ml-jku.github.io/LaM-SLidE/
1/n
We show how trajectories of spatial dynamical systems can be modeled in latent space by
--> leveraging IDENTIFIERS.
📚Paper: arxiv.org/abs/2502.12128
💻Code: github.com/ml-jku/LaM-S...
📝Blog: ml-jku.github.io/LaM-SLidE/
1/n
Reposted by Andreas Mayr
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 by Andreas Mayr
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/