Constructing artificial life and materials scientists with accelerated AI using Deep AndersoNN

Deep AndersoNN accelerates AI by exploiting the continuum limit as the number of explicit layers in a neural network approaches infinity and can be taken as a single implicit layer, known as a deep equilibrium model. Solving for deep equilibrium model parameters reduces to a nonlinear fixed point iteration problem, enabling the use of vector-to-vector iterative solvers and windowing techniques, such as Anderson extrapolation, for accelerating convergence to the fixed point deep equilibrium. Here we show that Deep AndersoNN achieves up to an order of magnitude of speed-up in training and inference. The method is demonstrated on density functional theory results for industrial applications by constructing artificial life and materials `scientists' capable of classifying drugs as strongly or weakly polar, metal-organic frameworks by pore size, and crystalline materials as metals, semiconductors, and insulators, using graph images of node-neighbor representations transformed from atom-bond networks. Results exhibit accuracy up to 98\% and showcase synergy between Deep AndersoNN and machine learning capabilities of modern computing architectures, such as GPUs, for accelerated computational life and materials science by quickly identifying structure-property relationships. This paves the way for saving up to 90\% of compute required for AI, reducing its carbon footprint by up to 60 gigatons per year by 2030, and scaling above memory limits of explicit neural networks in life and materials science, and beyond.

PETScML: Second-order solvers for training regression problems in Scientific Machine Learning

In recent years, we have witnessed the emergence of scientific machine learning as a data-driven tool for the analysis, by means of deep-learning techniques, of data produced by computational science and engineering applications. At the core of these methods is the supervised training algorithm to learn the neural network realization, a highly non-convex optimization problem that is usually solved using stochastic gradient methods. However, distinct from deep-learning practice, scientific machine-learning training problems feature a much larger volume of smooth data and better characterizations of the empirical risk functions, which make them suited for conventional solvers for unconstrained optimization. We introduce a lightweight software framework built on top of the Portable and Extensible Toolkit for Scientific computation to bridge the gap between deep-learning software and conventional solvers for unconstrained minimization. We empirically demonstrate the superior efficacy of a trust region method based on the Gauss-Newton approximation of the Hessian in improving the generalization errors arising from regression tasks when learning surrogate models for a wide range of scientific machine-learning techniques and test cases. All the conventional second-order solvers tested, including L-BFGS and inexact Newton with line-search, compare favorably, either in terms of cost or accuracy, with the adaptive first-order methods used to validate the surrogate models.