Andreas Mayr @mayrandreas.bsky.social · 03/03/2026 We propose an alternative to symbol-permutation data augmentations for structured problem-solving tasks: By introducing a dedicated symbol axis into the recurrent state tensors of RRMs and using an attention-based design, SE‑RRMs can inherently preserve symbol eq. when needed. 011
Andreas Mayr @mayrandreas.bsky.social · 15/01/2026Really nice to see ConGLUDe bringing together structure‑ and ligand‑based training in a single contrastive geometric architecture. Love that it builds upon VN-EGNN, that very recently appeared in the Journal of Cheminformatics (doi.org/10.1186/s133...).doi.orgVN-EGNN: E(3)- and SE(3)-Equivariant Graph Neural Networks with Virtual Nodes Enhance Protein Binding Site Identification - Journal of CheminformaticsWe present VN-EGNN, a novel approach to binding site identification that significantly advances predictive performance. By integrating virtual nodes into E(n)– and SE(n)-equivariant graph neural netwo... 020
Andreas Mayr @mayrandreas.bsky.social · 19/11/2025Unfortunately 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. 020
Reposted by Andreas MayrGünter Klambauer @gklambauer.bsky.social · 23/09/2025It's happening again!!! ML4Molecules workshop 2025. within the #ELLIS Unconference, preceding #EurIPS. More infos: moleculediscovery.github.io/workshop2025/ 095
Reposted by Andreas Mayrfses91.bsky.social @fses91.bsky.social · 22/05/2025Happy 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 178
Reposted by Andreas Mayrschimunek.bsky.social @schimunek.bsky.social · 13/05/2025Need 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...pubs.acs.orgMHNfs: Prompting In-Context Bioactivity Predictions for Low-Data Drug DiscoveryToday’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,... 075
Reposted by Andreas MayrGünter Klambauer @gklambauer.bsky.social · 03/12/2024The 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/moleculediscovery.github.ioML for molecules and materials in the era of LLMs [ML4Molecules]ELLIS workshop, HYBRID, December 6, 2024 01914