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May the 4th be with you!

Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks Uncomplete SMILES strings already assessed during autoregressive generation. Decreases amount of incorrect molecules. P: arxiv.org/abs/2505.00530

Equivariance is dead - long live equivariance? Scaling pure Transformers is the future of molecular generative models? I think its a lot more nuanced -- I tried to give some perspectives in my spotlight talk at #ICLR2025 AI4Mat Workshop last week

TENURE TRACK PROFESSORSHIP in REINFORCEMENT LEARNING at Johannes Kepler University Three further tenure-track positions are also open! jku.at/en/the-jku/wor…

In-context learning for molecules. HuggingFace App. Try it out!

Nice!! :D

Transformer-com bubble.

ellis.eu/jobs/four-tenu…

Talking at CAIML Symposium today "A New Generation of Foundation Models Based on xLSTM" Slides available here: cloud.ml.jku.at/s/fLtjm5GKQSzR… caiml.org/news/194/

AGI? One day, but not yet. The only AI that works well right now is the one behind the screen [12-17]. But passing the Turing Test [9] behind a screen is easy compared to Real AI for real robots in the real world. No current AI-driven robot could be certified as a plumber

Latent Space Modeling of Spatial Dynamical Systems via Linked Entities Combines latent space modeling with the tracebility of GNNs! Works for molecular dynamics but also several other dynamical systems! P: arxiv.org/abs/2502.12128

Can we model stochastic trajectories of molecules in latent space? No graph, no connectivity, just latent space and scaling? Florian introduces LaM-SLidE and shows us how: 📚 Paper arxiv.org/abs/2502.12128 💻 Code: github.com/ml-jku/LaM-SLi…

I am alarmed by the proposed cuts to U.S. funding for basic research, and the impact this would have for U.S. competitiveness in AI and other areas. Funding research that is openly shared benefits the whole world, but the nation it benefits most is the one where the research is

Recommended read for the weekend: Sepp Hochreiter's book on AI! Lots of fun anecdotes and easily accessible basics on AI! beneventopublishing.com/ecowing/produk…

Indeed.. he gives some thoughts on that in the book..

MHNfs: Prompting In-Context Bioactivity Predictions for Low-Data Drug Discovery #DrugDiscovery pubs.acs.org/doi/10.1021/ac… Johannes Schimunek Sohvi Luukkonen Günter Klambauer LIT AI Lab & ELLIS Unit Linz #JCIM Vol65 Issue9 #ApplicationNote

Finally out!!!