machine learning algorithmsmaterials discoverymolecular fingerprintsrepresentation learningThis chapter deals with a perfect storm of computational capability, accessible data, and sophisticated learning techniques – the marriage of which can allow people to bring chemistry well and truly into the cognitive ...
BMC Chemistry invited researchers to contribute to a new Collection examining the intersection of Chemistry and machine learning. Machine learning has ...
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical properties, they do not explicitly capture the electronic degrees of freedom of...
In this collection we highlight a selection of recent computational studies published in Nature Communications, featuring advances in computational chemistry methods and progress towards machine learning approaches.
Machine Learning in Chemistry 目录 共同作者对机器学习的尝试始于他们当中的某个人(Jon Paul)的机器学习家庭作业。当时,和大多数人一样,我们不确定机器学习模型是否可以推动我们在新型过渡金属配合物计算设计和发现方面的最新研究。在接下来的几年里,我们慢慢学会了拨开迷雾发现真相,确定了机器学习算法的应用场合。本书...
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Kernel ridge regression (KRR) is a powerful and popular tool for supervised machine learning in quantum chemistry.1, 2, 7, 13, 14, 15, 16, 17, 18, 19, 20 It is also very instructional and relatively easy to understand and implement.5, 7, 11 General principles of ML will be demonstr...
Currently, various machine learning techniques especially deep learning have been widely applied to different chemometrics areas, such as signal processing, exploratory data analysis, multivariate calibration, multiway data analysis, classification and r
那么完全没有必要去寻找专门的“machine learning computational chemistry”课题组，因为计算化学中几乎所有...
Recent advances in surrogate models for reactive chemistry offer promising speedups, but ensuring physical consistency remains challenging. In particular, machine learning models for chemical kinetics must enforce atom balance and guarantee the positivity of predicted concentrations. Here, we introduce a ...