论文标题
理性和反化合物和催化剂设计中的启发式和不确定性定量
Heuristics and Uncertainty Quantification in Rational and Inverse Compound and Catalyst Design
论文作者
论文摘要
逆（量子）方法的目的是设计能够有效搜索化学空间的方法和方法，以使具有特定特性的新型材料和化合物的设计尽可能直接有效。在这里，我们回顾了该领域的现状，重点是最新的发展。我们讨论了启发式规则和人类直觉对理性复合设计的重要性。此外，我们详细阐述了用于可靠的不确定性定量的选项，以实现计算结果，这对于任何在计算机方法中的真正预测应用至关重要。
The goal of inverse (quantum) approaches is to devise methods and approaches capable of efficiently searching chemical space in such a way that the design of novel materials and compounds with specific properties is as direct and efficient as possible. Here, we review the current state of the field with a focus on the most recent developments. We discuss the importance of heuristic rules and human intuition for rational compound design. Moreover, we elaborate on options for reliable uncertainty quantification for computational results, which is crucial for a truly predictive application of any in silico method.
