Related papers: Molecular Energy Learning Using Alternative Blackb…

Gradient-domain machine learning (GDML) is an accurate and efficient approach to learn a molecular potential and associated force field based on the kernel ridge regression algorithm. Here, we demonstrate its application to learn an…

Precise physical descriptions of molecules can be obtained by solving the Schrodinger equation; however, these calculations are intractable and even approximations can be cumbersome. Force fields, which estimate interatomic potentials based…

Although Gaussian processes (GPs) with deep kernels have been successfully used for meta-learning in regression tasks, its uncertainty estimation performance can be poor. We propose a meta-learning method for calibrating deep kernel GPs for…

Coarse-graining (CG) enables molecular dynamics (MD) simulations of larger systems and longer timescales that are otherwise infeasible with atomistic models. Machine learning potentials (MLPs), with their capacity to capture many-body…

How the brain performs credit assignment is a fundamental unsolved problem in neuroscience. Many `biologically plausible' algorithms have been proposed, which compute gradients that approximate those computed by backpropagation (BP), and…

Machine learning algorithms for generating molecular structures offer a promising new approach to drug discovery. We cast molecular optimization as a translation problem, where the goal is to map an input compound to a target compound with…

We study a new approach to learning energy-based models (EBMs) based on adversarial training (AT). We show that (binary) AT learns a special kind of energy function that models the support of the data distribution, and the learning process…

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used.…

We introduce a novel class of localized atomic environment representations, based upon the Coulomb matrix. By combining these functions with the Gaussian approximation potential approach, we present LC-GAP, a new system for generating…

The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…

Quantifying predictive uncertainty is essential for real world machine learning applications, especially in scenarios requiring reliable and interpretable predictions. Many common parametric approaches rely on neural networks to estimate…

Task Parametrized Gaussian Mixture Models (TP-GMM) are a sample-efficient method for learning object-centric robot manipulation tasks. However, there are several open challenges to applying TP-GMMs in the wild. In this work, we tackle three…

Batch processes are inherently transient and typically nonlinear, motivating nonlinear model predictive control (NMPC). However, adopting NMPC is hindered by the cost and unavailability of dynamic models. Thus, we propose to use Gaussian…

Energy-Based Models (EBMs) present a flexible and appealing way to represent uncertainty. Despite recent advances, training EBMs on high-dimensional data remains a challenging problem as the state-of-the-art approaches are costly, unstable,…

Large language models (LLMs) face significant inference latency due to inefficiencies in GEMM operations, weight access, and KV cache access, especially in real-time scenarios. This highlights the need for a versatile compute-memory…

Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing…

In this paper, we propose decentralized and scalable algorithms for Gaussian process (GP) training and prediction in multi-agent systems. To decentralize the implementation of GP training optimization algorithms, we employ the alternating…

Background: The masses of about 2500 nuclei have been measured experimentally, however more than 7000 isotopes are predicted to exist in the nuclear landscape from H (Z=1) to Og (Z=118) based on various theoretical calculations. Exploring…

Energy based models (EBMs) are appealing due to their generality and simplicity in likelihood modeling, but have been traditionally difficult to train. We present techniques to scale MCMC based EBM training on continuous neural networks,…

We use machine learning to enable large-scale molecular dynamics (MD) of a correlated electron model under the Gutzwiller approximation scheme. This model exhibits a Mott transition as a function of on-site Coulomb repulsion $U$. The…