People who try to freeload and just take the best bits are really scary
SOTA is one of the metric of performance of models but, it’s not so important at real drug discovery programs.
The important thing is how the model officers new insights for the program.
Wow!
I'm building test environment with ollama and openclaw
Useful package for enumerating reaction prodcuts from building block dataset #cheminformatics #rdkit #memo
Recently, generative AI can generate reasonable molecules under user defined conditions but it's difficult to consider synthetic feasibility of generated molecules correctory. So building…
Integration QM and RDKit #cheminformatics #orca
I'm interested in how to apply quantum chemistry for my drug discovery journy longtime. My former boss teached me details of FMO. FMO is really is really useful tool for understanding protein-ligand or protein-protein interaction form QM point of…
Rational Design of Degrader with AI and MS technology #memo #journal
Targeted Protein Degrader (TPD) is one of the attractive modality of recent drug discovery area. As most of readers know that First TPD, ER degrader gains FDA approval in this year. TPD molecule induce PPI of POI and E3 ligase…
Guidance for high-quality functional gene embeddings from large language models https://www.biorxiv.org/content/10.64898/2026.04.30.721875v1
On Thursday we look forward to hosting Sereina Riniker (ETH Zürich) for the last AI4Science seminar of the academic year. Don't miss it! At 15:00 CEST 🇸🇪 in EDIT Analysen at Chalmers, and online. See link below for details:
www.chalmers.se/en/current/c...
Co-organized with @smnlssn.bsky.social
