quantum chemistry
PulseAugur coverage of quantum chemistry — every cluster mentioning quantum chemistry across labs, papers, and developer communities, ranked by signal.
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AI agents discover new density functionals, improving accuracy by 9%
An AI agent has discovered a new exchange-correlation functional, SAFS26-a, which improves accuracy by 9% over the previous standard in quantum chemistry. Separately, a new algorithm called BALAR, a Bayesian Agentic Loo…
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Quantum-inspired eigensolver slashes parameters, boosts performance for quantum chemistry
Researchers have developed a new quantum-inspired eigensolver called GQKAE, designed to improve the efficiency of high-performance computing in quantum chemistry. This model replaces traditional feed-forward networks wi…
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Machine learning aids design of light-activated cancer drugs
Researchers have developed a computational method to design photoactive PARP1 inhibitors for cancer treatment. By screening 5 million hypothetical ligands using machine learning and atomistic simulations, they identifie…