相关论文: Shoot from the HIP: Hessian Interatomic Potentials…

Deep State Space Models (SSMs) reignite physics-grounded compute paradigms, as RNNs could natively be embodied into dynamical systems. This calls for dedicated learning algorithms obeying to core physical principles, with efficient…

In this paper, we develop an efficient nonparametric Bayesian estimation of the kernel function of Hawkes processes. The non-parametric Bayesian approach is important because it provides flexible Hawkes kernels and quantifies their…

Generalization theory has been established for sparse deep neural networks under high-dimensional regime. Beyond generalization, parameter estimation is also important since it is crucial for variable selection and interpretability of deep…

This work investigates finite differences and the use of interpolation models to obtain approximations to the first and second derivatives of a function. Here, it is shown that if a particular set of points is used in the interpolation…

In stochastic zeroth-order optimization, a problem of practical relevance is understanding how to fully exploit the local geometry of the underlying objective function. We consider a fundamental setting in which the objective function is…

How can we build agents that keep learning from experience, quickly and efficiently, after their initial training? Here we take inspiration from the main mechanism of learning in biological brains: synaptic plasticity, carefully tuned by…

Probabilistic neural networks are typically modeled with independent weight priors, which do not capture weight correlations in the prior and do not provide a parsimonious interface to express properties in function space. A desirable class…

Multivariate Hawkes Processes (MHPs) are an important class of temporal point processes that have enabled key advances in understanding and predicting social information systems. However, due to their complex modeling of temporal…

Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…

We created a computational workflow to analyze the potential energy surface (PES) of materials using machine-learned interatomic potentials in conjunction with the minima hopping algorithm. We demonstrate this method by producing a…

The rapid growth of research in exploiting machine learning to predict chaotic systems has revived a recent interest in Hamiltonian Neural Networks (HNNs) with physical constraints defined by the Hamilton's equations of motion, which…

Hessian operators arising in inverse problems governed by partial differential equations (PDEs) play a critical role in delivering efficient, dimension-independent convergence for both Newton solution of deterministic inverse problems, as…

This paper presents a structure-preserving Bayesian approach for learning nonseparable Hamiltonian systems using stochastic dynamic models allowing for statistically-dependent, vector-valued additive and multiplicative measurement noise.…

Modeling the response of material and chemical systems to electric fields remains a longstanding challenge. Machine learning interatomic potentials (MLIPs) offer an efficient and scalable alternative to quantum mechanical methods but do not…

Given an optimization problem, the Hessian matrix and its eigenspectrum can be used in many ways, ranging from designing more efficient second-order algorithms to performing model analysis and regression diagnostics. When nonlinear models…

Obtaining the free energies of condensed phase chemical reactions remains computationally prohibitive for high-level quantum mechanical methods. We introduce a hierarchical machine learning framework that bridges this gap by distilling…

The Hilbert Schmidt Independence Criterion (HSIC) is a kernel dependence measure that has applications in various aspects of machine learning. Conveniently, the objectives of different dimensionality reduction applications using HSIC often…

We introduce the hierarchical compositional network (HCN), a directed generative model able to discover and disentangle, without supervision, the building blocks of a set of binary images. The building blocks are binary features defined…

Artificial neural networks are used to fit a potential energy surface. We demonstrate the benefits of using not only energies, but also their first and second derivatives as training data for the neural network. This ensures smooth and…

The impressive practical performance of neural networks is often attributed to their ability to learn low-dimensional data representations and hierarchical structure directly from data. In this work, we argue that these two phenomena are…