Hikaru Ibayashi

Hikaru Ibayashi, Taufeq Mohammed Razakh, Liqiu Yang et al.

Neural-network quantum molecular dynamics (NNQMD) simulations based on machine learning are revolutionizing atomistic simulations of materials by providing quantum-mechanical accuracy but orders-of-magnitude faster, illustrated by ACM Gordon Bell prize (2020) and finalist (2021). State-of-the-art (SOTA) NNQMD model founded on group theory featuring rotational equivariance and local descriptors has provided much higher accuracy and speed than those models, thus named Allegro (meaning fast). On massively parallel supercomputers, however, it suffers a fidelity-scaling problem, where growing number of unphysical predictions of interatomic forces prohibits simulations involving larger numbers of atoms for longer times. Here, we solve this problem by combining the Allegro model with sharpness aware minimization (SAM) for enhancing the robustness of model through improved smoothness of the loss landscape. The resulting Allegro-Legato (meaning fast and "smooth") model was shown to elongate the time-to-failure $t_\textrm{failure}$, without sacrificing computational speed or accuracy. Specifically, Allegro-Legato exhibits much weaker dependence of timei-to-failure on the problem size, $t_{\textrm{failure}} \propto N^{-0.14}$ ($N$ is the number of atoms) compared to the SOTA Allegro model $\left(t_{\textrm{failure}} \propto N^{-0.29}\right)$, i.e., systematically delayed time-to-failure, thus allowing much larger and longer NNQMD simulations without failure. The model also exhibits excellent computational scalability and GPU acceleration on the Polaris supercomputer at Argonne Leadership Computing Facility. Such scalable, accurate, fast and robust NNQMD models will likely find broad applications in NNQMD simulations on emerging exaflop/s computers, with a specific example of accounting for nuclear quantum effects in the dynamics of ammonia.

Hikaru Ibayashi, Masaaki Imaizumi

We show that stochastic gradient descent (SGD) escapes from sharp minima exponentially fast even before SGD reaches stationary distribution. SGD has been a de-facto standard training algorithm for various machine learning tasks. However, there still exists an open question as to why SGDs find highly generalizable parameters from non-convex target functions, such as the loss function of neural networks. An "escape efficiency" has been an attractive notion to tackle this question, which measures how SGD efficiently escapes from sharp minima with potentially low generalization performance. Despite its importance, the notion has the limitation that it works only when SGD reaches a stationary distribution after sufficient updates. In this paper, we develop a new theory to investigate escape efficiency of SGD with Gaussian noise, by introducing the Large Deviation Theory for dynamical systems. Based on the theory, we prove that the fast escape form sharp minima, named exponential escape, occurs in a non-stationary setting, and that it holds not only for continuous SGD but also for discrete SGD. A key notion for the result is a quantity called "steepness," which describes the SGD's stochastic behavior throughout its training process. Our experiments are consistent with our theory.

Hikaru Ibayashi, Takuo Hamaguchi, Masaaki Imaizumi

Toward achieving robust and defensive neural networks, the robustness against the weight parameters perturbations, i.e., sharpness, attracts attention in recent years (Sun et al., 2020). However, sharpness is known to remain a critical issue, "scale-sensitivity." In this paper, we propose a novel sharpness measure, Minimum Sharpness. It is known that NNs have a specific scale transformation that constitutes equivalent classes where functional properties are completely identical, and at the same time, their sharpness could change unlimitedly. We define our sharpness through a minimization problem over the equivalent NNs being invariant to the scale transformation. We also develop an efficient and exact technique to make the sharpness tractable, which reduces the heavy computational costs involved with Hessian. In the experiment, we observed that our sharpness has a valid correlation with the generalization of NNs and runs with less computational cost than existing sharpness measures.