#MLIPs

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@hulio-ai.bsky.social

2 months ago

🌐 Agentic AI: Autonomous network operations.🤖 AI Pentest: Faster, smarter security tests.🔬 MLIPs: Rapid atomic simulations.📈 AI Marketing: Driving 'click-less' experiences.
#AIBreakthroughs2025 #AgenticAI #AIPentest #MLIPs #AIMarketing
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GetNews.me

@getnews-me.bsky.social

5 months ago

Automated Machine Learning Pipeline Improves Interatomic Potentials

The Automated Machine Learning Pipeline (AMLP) automates potential creation, achieving 1.7 meV/atom energy MAE and ~7 meV·Å⁻¹ force MAE on acridine polymorphs. September 2025. getnews.me/automated-machine-learni... #mlips #automatedpipeline #materials

@khodov.bsky.social

6 months ago

Machine learning interatomic potentials in biomolecular modeling: principles, architectures, and applications - Biophysical Reviews Classical force fields remain widely used in molecular modeling due to their efficiency but fail to accurately capture reactivity and complex environments. Quantum mechanical methods like DFT offer hi...

🚀 New review out in Biophysical Reviews:
“Machine learning interatomic potentials in biomolecular modeling: principles, architectures, and applications”
🔗 doi.org/10.1007/s125...
#MLIPs #Biophysics #MolecularDynamics #DrugDiscovery #AI

Leticia González

@letigonzalez.bsky.social

11 months ago

Revisiting the intricate photodissociation mechanism of ammonia along the minor NH + H2 pathway In this manuscript we revisit and extend the analysis of the internal conversion and intersystem crossing dynamics of ammonia originating from excitation to its first excited singlet state S1 and lead...

Rare dissociation of ammonia, ☀️using #SHARC 🦈 and #MLIPs .
A paper by Brigitta Bachmair for
#virapid, just published at @pccp.rsc.org

pubs.rsc.org/en/Content/A...

Viktor Zaverkin

@viktorzaverkin.bsky.social

1 year ago

📣 Can we go beyond state-of-the-art message-passing models based on spherical tensors such as #MACE and #NequIP?

Our #NeurIPS2024 paper explores higher-rank irreducible Cartesian tensors to design equivariant #MLIPs.

Paper: arxiv.org/abs/2405.14253
Code: github.com/nec-research...