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Samuel Tovey

Publications and source records attributed to Samuel Tovey.

20 records · Page 2Linked to original sources

Towards a Phenomenological Understanding of Neural Networks: Data

A theory of neural networks (NNs) built upon collective variables would provide scientists with the tools to better understand the learning process at every stage. In this work, we introduce two such variables, the entropy and the trace of the empirical neural tangent kernel (NTK) built on the training data passed to the model. We empirically analyze the NN performance in the context of these variables and find that there exists correlation between the starting entropy, the trace of the NTK, and the generalization of the model computed after training is complete. This framework is then applied to the problem of optimal data selection for the training of NNs. To this end, random network distillation (RND) is used as a means of selecting training data which is then compared with random selection of data. It is shown that not only does RND select data-sets capable of outperforming random selection, but that the collective variables associated with the RND data-sets are larger than those of the randomly selected sets. The results of this investigation provide a stable ground from which the selection of data for NN training can be driven by this phenomenological framework.

cs.LG↗

Efficient Data Selection Methods for the Development of Machine Learned Potentials

We present an investigation into data selection methods for the efficient sampling of configuration space as applied to the development of inter-atomic potentials for scale bridging in molecular dynamics (MD) simulations. This investigation suggests that the most efficient sampling techniques are those that incorporate information on an atomic level such as forces or atomic energies. Finally, we generate an inter-atomic potential for the a sodium chloride system using each data selection technique and find that the global selection methods result in non-physical simulations.

physics.comp-ph↗