Research notes

Title Description Date
Kernel learning of a Lennard-Jones potential Let’s learn a Lennard-Jones potential (shown in Figure 1). We’ll use a Gaussian process regression aka kernel. Later we will have a look at the effect of a physically… 2023-03-28
Symmetries in kernel-based machine learning We propose to learn a mapping \({\bf Q} \rightarrow O\) between the (featurized) representation of sample \(i\), \({\bf Q}_i\), and a target observable, \(O_i = O({\bf Q}_i)\) 2023-03-23
Non-equilibrium reweighting Consider a coordinate \(x\) with unknown probability distribution, \(p(x)\). We further define \(q(x)\) as a prior distribution on \(p(x)\). The most likely representation of 2023-03-22
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