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Predicting the structure & interactions of life’s molecules

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    Hey HN, I’ve been working on a Python library and formal framework to make Agentic AI systems less fragile. The core premise is that biological cells are essentially distributed information processors that solved "hallucinations" (noise), "infinite loops" (cancer), and "resource exhaustion" (ischemia) billions of years ago. Instead of just using this as a loose metaphor, I used Applied Category Theory (specifically Polynomial Functors in Poly) to rigorously map Gene Regulatory Networks to Software Agents. Key concepts implemented in the library: * Metabolic Coalgebras: We model token budgets…

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    Link: http://www.distilbio.com DistilBio lets you look up detailed information on drugs, diseases, proteins etc. You can ask questions like "Find drugs which interact with Tylenol, and proteins which are targeted by these drugs", or build more complex queries if you like. While it is targeted at scientists in the life sciences field, we've found that many people like finding out more about drugs they're using, diseases they know about etc. We're continuing to add more data and make it more useful for the layman too. We thought we'd like to show our app to HN users and solicit feedback before…

    2012

  24. 24IW

    Input a SMILES string (or pick one molecule from the examples) and it returns up to 100k molecules closest in 3-D shape or electrostatic similarity – from 10+ billion scale databases — typically in under 5-10 s. *Why it might interest HN* * Entire index lives on disk — no GPU at query-time, less than ~10 GB RAM total. * Built from scratch (no FAISS index / Milvus / Pinecone). * Index-build cost: one Nvidia T4 (~ 300USD) for one 5.5B database. * Open to anyone, predict ADMET, export results as CSV/SDF. Full write-up & benchmarks (DUD-E, LIT-PCBA, SVS) in the pre-print:…

    2025 · cheese-new.deepmedchem.com

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