Transfer learning for atomistic simulations using GNNs and kernel mean embeddings

Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, deep learning pipelines are notoriously data-hungry, while generating reference calculations is computationally demanding. To overcome this difficulty, we propose a transfer learning algorithm that leverages the ability of graph neural networks (GNNs) in describing chemical environments, together with kernel mean embeddings. We extract a feature map from GNNs pre-trained on the OC20 dataset and use it to learn the potential energy surface from system-specific datasets of catalytic processes. Our method is further enhanced by a flexible kernel function that incorporates chemical species information, resulting in improved performance and interpretability. We test our approach on a series of realistic datasets of increasing complexity, showing excellent generalization and transferability performance, and improving on methods that rely on GNNs or ridge regression alone, as well as similar fine-tuning approaches. We make the code available to the community at https://github.com/IsakFalk/atomistic_transfer_mekrr.Comment: 18 pages, 3 figures, 5 table

A general guide to applying machine learning to computer architecture

The resurgence of machine learning since the late 1990s has been enabled by significant advances in computing performance and the growth of big data. The ability of these algorithms to detect complex patterns in data which are extremely difficult to achieve manually, helps to produce effective predictive models. Whilst computer architects have been accelerating the performance of machine learning algorithms with GPUs and custom hardware, there have been few implementations leveraging these algorithms to improve the computer system performance. The work that has been conducted, however, has produced considerably promising results. The purpose of this paper is to serve as a foundational base and guide to future computer architecture research seeking to make use of machine learning models for improving system efficiency. We describe a method that highlights when, why, and how to utilize machine learning models for improving system performance and provide a relevant example showcasing the effectiveness of applying machine learning in computer architecture. We describe a process of data generation every execution quantum and parameter engineering. This is followed by a survey of a set of popular machine learning models. We discuss their strengths and weaknesses and provide an evaluation of implementations for the purpose of creating a workload performance predictor for different core types in an x86 processor. The predictions can then be exploited by a scheduler for heterogeneous processors to improve the system throughput. The algorithms of focus are stochastic gradient descent based linear regression, decision trees, random forests, artificial neural networks, and k-nearest neighbors.This work has been supported by the European Research Council (ERC) Advanced Grant RoMoL (Grant Agreemnt 321253) and by the Spanish Ministry of Science and Innovation (contract TIN 2015-65316P).Peer ReviewedPostprint (published version