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Jo Ma @myzzzz.bsky.social · 04/12/2025

Tested Orb-v3 on FLiBe molten salt. RDF matches published AIMD data, and the total neutron structure factor aligns with experiment. #compchem #compchemsky #chemsky quantabricks.substack.com/p/orb-v3-can...

quantabricks.substack.com

Orb-v3 Can Directly Simulate FLiBe Molten Salt

RDF and Neutron Scattering

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Jo Ma @myzzzz.bsky.social · 15/10/2025

Know any researchers that are actually using GPT5 for their work? Would love to ask them some questions. @OpenAI is making a lot of noise around new research capabilities & I'm curious what it looks like in practice. #compchem #biotech #chemistry #drughunter #organicchemistry

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Jo Ma @myzzzz.bsky.social · 27/06/2025

How does computational method help drug discovery? I dive into predicting drug potency: 🔹 Potency Defined 🔹 Computational Tools 🔹 Relevant Free Energy Matters 🔹 Real Impact quantabricks.substack.com/p/computer-a... #drugdesign #drughunt #drugdiscovery #CADD #compchem #chemsky #chemistry #chembio

quantabricks.substack.com

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Jo Ma @myzzzz.bsky.social · 11/06/2025

Hey Jan, I just completed UMA benchmark tests on large molecules (biomolecules, macrocycles, and more): quantabricks.substack.com/p/uma-testin... In short, when atoms number below 700, uma is more expensive. Otherwise, GFN2-xTB is more expensive #compchem #CompChemSky

quantabricks.substack.com

UMA testing on large molecules

Meta has just released its deep learning potential model, UMA, which is the most general model that supports different kinds of systems, such as isolated molecules, MOFs, and even surface absorption.

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Jo Ma @myzzzz.bsky.social · 21/03/2025

As a person without CADD knowledge, I participated in the @polarishub.io ligand pose challenge. And use ChemOrchestra platform to achieve a 17.39% hit rate (RMSD < 2Å) with an average RMSD of 4.94Å. #CompChemSky #DrugDiscovery#VirtualScreening#ComputationalChemistry #MedChem #CADD #AIDD

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Jo Ma @myzzzz.bsky.social · 16/01/2025

Predict protein structures effortlessly with a drag-and-drop workflow! New Features: 🔹 ESMFold Integration – Fast and efficient LLM-based protein prediction. 🔹 Hydrogen Addition – Automatically optimizes structures based on pH. #CompChemSky www.quantabricks.xyz/tasks

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Jo Ma @myzzzz.bsky.social · 09/12/2024

👏 Now you can *Optimize Molecule Structures* on our platform in one click. ✅ Docking, free energy calculation... More to come -----We'll soon open for beta testing. If you're interested in being the beta tester, please fill out the form below, and we'll be in touch shortly: forms.gle/XpKHH3xP9vRu...

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