Related papers: Deep Learning of ab initio Hessians for Transition…
Solid-state electrolytes are essential in the development of all-solid-state batteries. While density functional theory (DFT)-based nudged elastic band (NEB) and ab initio molecular dynamics (AIMD) methods provide fundamental insights on…
The feasibility of deep neural networks (DNNs) to address data stream problems still requires intensive study because of the static and offline nature of conventional deep learning approaches. A deep continual learning algorithm, namely…
We present a machine learning framework that blends image super-resolution technologies with passive, scalar transport in the level-set method. Here, we investigate whether we can compute on-the-fly, data-driven corrections to minimize…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…
We propose a data-driven mean-curvature solver for the level-set method. This work is the natural extension to $\mathbb{R}^3$ of our two-dimensional strategy in [DOI: 10.1007/s10915-022-01952-2][1] and the hybrid inference system of [DOI:…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
Progress in deep learning is slowed by the days or weeks it takes to train large models. The natural solution of using more hardware is limited by diminishing returns, and leads to inefficient use of additional resources. In this paper, we…
In this paper, we prove a conjecture published in 1989 and also partially address an open problem announced at the Conference on Learning Theory (COLT) 2015. With no unrealistic assumption, we first prove the following statements for the…
Electron-impact ionization cross sections of atoms and molecules are essential for plasma modelling. However, experimentally determining the absolute cross sections is not easy, and ab initio calculations become computationally prohibitive…
This paper presents a model-free approximation for the Hessian of the performance of deterministic policies to use in the context of Reinforcement Learning based on Quasi-Newton steps in the policy parameters. We show that the approximate…
Approximate Newton methods are a standard optimization tool which aim to maintain the benefits of Newton's method, such as a fast rate of convergence, whilst alleviating its drawbacks, such as computationally expensive calculation or…
We propose a tensor network encoding the set of all eigenstates of a fully many-body localized system in one dimension. Our construction, conceptually based on the ansatz introduced in Phys. Rev. B 94, 041116(R) (2016), is built from two…
Bilevel optimization, addressing challenges in hierarchical learning tasks, has gained significant interest in machine learning. The practical implementation of the gradient descent method to bilevel optimization encounters computational…
We derive a sound positive semi-definite approximation of the Hessian of deep models for which Hessian-vector products are easily computable. This enables us to provide an adaptive SGD learning rate strategy based on the minimization of the…
A critical goal of adaptive control is enabling robots to rapidly adapt in dynamic environments. Recent studies have developed a meta-learning-based adaptive control scheme, which uses meta-learning to extract nonlinear features…
The structure of heavy nuclei is difficult to disentangle in high-energy heavy-ion collisions. The deep convolution neural network (DCNN) might be helpful in mapping the complex final states of heavy-ion collisions to the nuclear structure…
Transformers excel at in-context learning (ICL) -- learning from demonstrations without parameter updates -- but how they do so remains a mystery. Recent work suggests that Transformers may internally run Gradient Descent (GD), a…
We present an automated procedure for computing stacking fault energies in random alloys from large-scale simulations using moment tensor potentials (MTPs) with the accuracy of density functional theory (DFT). To that end, we develop an…
Applications of new techniques in machine learning are speeding up progress in research in various fields. In this work, we construct and evaluate a deep neural network (DNN) to be used within a Bayesian statistical framework as a faster…
We present novel algorithms for simulation optimization using random directions stochastic approximation (RDSA). These include first-order (gradient) as well as second-order (Newton) schemes. We incorporate both continuous-valued as well as…