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Samuel M. Blau

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#artificial intelligence Preprint Oct 2026

Zatom-2: Multitask Pretraining on Atomistic Data for Generative Modeling across Domains

Unified atomistic modeling has the potential to accelerate discovery in chemistry, materials science, and biology by bridging data-rich chemical domains and data-scarce biological contexts. However, existing generative approaches to atomistic modeling remain highly specialized to scientific disciplines (chemistry vs. b...

M. Cretu, A. Abrudan, Antonia Panescu et al. · 0 citations
Preprint Sep 2026

Democratizing Atomistic Simulation Workflows for the AI Era with the Quantum Accelerator

We present the Quantum Accelerator (QuAcc), an open-source workflow library for atomistic simulations with an emphasis on quantum-mechanical calculations. QuAcc provides predefined workflow recipes spanning first-principles electronic-structure methods, semiempirical and tight-binding approaches, classical potentials,...

Andrew S. Rosen, Naisargi Goyal, B. Ayers et al. · 0 citations

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