4 papers · ranked by Valyu relevance
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In this work, we implement a local-pair natural orbital based coupled-cluster method through the full treatment of quadruple excitations (CCSDTQ). The domain-based local pair natural orbital (DLPNO) approach, which has successfully been applied to lower levels of coupled-cluster theory, is utilized in our algorithm…
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High-throughput experimentation (HTE) in materials science generates vast, high-dimensional datasets relating synthesis parameters to material properties. While machine learning (ML) models excel at predicting properties from these parameters, they often fail to distinguish causal drivers from merely correlated…
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Incorporating prior domain knowledge into Bayesian optimization (BO) remains difficult for statistical methods, which also typically suffer from limited interpretability. Large language models (LLMs) offer complementary strengths in reasoning and knowledge integration, but it remains unclear when and how they improve…
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The discovery of chemically novel or structurally anomalous metal-organic frameworks (MOFs) is essential for expanding reticular design space and enhancing dataset reliability. We present CHEM-AD (Chemically Unusual Metal–organic Frameworks via Autoencoder-based Detection), a label-free, CPU-efficient pipeline that…