quantum chemistry
PulseAugur coverage of quantum chemistry — every cluster mentioning quantum chemistry across labs, papers, and developer communities, ranked by signal.
-
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…
-
量子启发式特征求解器大幅减少参数，提升量子化学性能
研究人员开发了一种名为GQKAE的新型量子启发式特征求解器，旨在提高量子化学领域高性能计算的效率。该模型用混合量子启发式Kolmogorov-Arnold网络模块取代了传统的馈通网络，可将可训练参数和内存使用量显著减少约66%。基准测试表明，GQKAE在实现与现有GPT基方法相当的化学精度方面，同时为复杂系统提供了更优的收敛性和能量误差。
-
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…