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
Multi-agent reasoning systems often use agreement, confidence, or automated scores to decide which messages should shape a final answer. Such filtering assumes that a message likely to be correct is also worth keeping. Yet a wrong answer can contain a useful decomposition, constraint, or scientific principle. We test t...
Chih-Hsuan Yang, Anjir Ahmed Chowdhury, Cheng-Hau Yang et al.· 2 citations
These results identify base-model capability, target knowledge, execution feedback, and same-target measurement as central to cross-architecture kernel generation as central to cross-architecture kernel generation.
Yuebo Luo, E. Huerta, Venkat Vishwanath et al.· 0 citations
As AI-driven reasoning, autonomous agentic frameworks, self-driving laboratories, and fault-tolerant quantum processors mature simultaneously, this Comment is offered as a reference at what it is believed is a tipping point of transformative advances and productive disruption in the chemical sciences.
E. Huerta, Xiao-Yu Wang, Geetika Gupta et al.· 0 citations
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