Related papers: Machine-Learned Leftmost Hessian Eigenvectors for …

Machine learning (ML) is increasingly becoming a helpful tool in the search for novel functional compounds. Here we use classification via random forests to predict the stability of half-Heusler (HH) compounds, using only experimentally…

Heavy-tailed noise is pervasive in modern machine learning applications, arising from data heterogeneity, outliers, and non-stationary stochastic environments. While second-order methods can significantly accelerate convergence in…

This paper delves into the problem of safe reinforcement learning (RL) in a partially observable environment with the aim of achieving safe-reachability objectives. In traditional partially observable Markov decision processes (POMDP),…

Sampling from the posterior distribution poses a major computational challenge in solving inverse problems using latent diffusion models. Common methods rely on Tweedie's first-order moments, which are known to induce a quality-limiting…

For linear time-invariant (LTI) systems, the design of an optimal controller is a commonly encountered problem in many applications. Among all the optimization approaches available, the linear quadratic regulator (LQR) methodology certainly…

As large language models (LLMs) continue to scale, deployment is increasingly bottlenecked by the memory wall, motivating a shift toward extremely low-bit quantization. However, most quantization-aware training (QAT) methods apply hard…

In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…

We here adapt an extended version of the adaptive cubic regularisation method with dynamic inexact Hessian information for nonconvex optimisation in [3] to the stochastic optimisation setting. While exact function evaluations are still…

Gradient descent is the primary workhorse for optimizing large-scale problems in machine learning. However, its performance is highly sensitive to the choice of the learning rate. A key limitation of gradient descent is its lack of natural…

The ability to perform fast and accurate atomistic simulations is crucial for advancing the chemical sciences. By learning from high-quality data, machine-learned interatomic potentials achieve accuracy on par with ab initio and…

A zeroth-order Hessian estimator aims to recover the Hessian matrix of an objective function at any given point, using minimal finite-difference computations. This paper studies zeroth-order Hessian estimation for low-rank Hessians, from a…

We study the task of learning latent-variable models. A common algorithmic technique for this task is the method of moments. Unfortunately, moment-based approaches are hampered by the fact that the moment tensors of super-constant degree…

We deploy an advanced Machine Learning (ML) environment, leveraging a multi-scale cross-attention encoder for event classification, towards the identification of the $gg\to H\to hh\to b\bar b b\bar b$ process at the High Luminosity Large…

There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding…

Discovering the underlying physical behavior of complex systems is a crucial, but less well-understood topic in many engineering disciplines. This study proposes a finite-difference inspired convolutional neural network framework to learn…

The preparation of Hamiltonian eigenstates is essential for many applications in quantum computing; the efficiency with which this can be done is of key interest. A canonical approach exploits the quantum phase estimation (QPE) algorithm.…

Learning a transition model via Maximum Likelihood Estimation (MLE) followed by planning inside the learned model is perhaps the most standard and simplest Model-based Reinforcement Learning (RL) framework. In this work, we show that such a…

This paper offers a methodological contribution at the intersection of machine learning and operations research. Namely, we propose a methodology to quickly predict expected tactical descriptions of operational solutions (TDOSs). The…

Second-order methods for neural network optimization have several advantages over methods based on first-order gradient descent, including better scaling to large mini-batch sizes and fewer updates needed for convergence. But they are…

We develop a supervised machine learning algorithm that is able to learn topological phases of finite condensed matter systems from bulk data in real lattice space. The algorithm employs diagonalization in real space together with any…