Related papers: MOLPIPx: an end-to-end differentiable package for …

Compound AI applications, which compose calls to ML models using a general-purpose programming language like Python, are widely used for a variety of user-facing tasks, from software engineering to enterprise automation, making their…

Machine learning interatomic potentials (MLIPs) have been widely used to facilitate large-scale molecular simulations with accuracy comparable to ab initio methods. In practice, MLIP-based molecular simulations often encounter the issue of…

We present MOGPTK, a Python package for multi-channel data modelling using Gaussian processes (GP). The aim of this toolkit is to make multi-output GP (MOGP) models accessible to researchers, data scientists, and practitioners alike. MOGPTK…

In this paper, we explore model-based approach to training robust and interpretable binarized regression models for multiclass classification tasks using Mixed-Integer Programming (MIP). Our MIP model balances the optimization of prediction…

relentless is an open-source Python package that enables the optimization of objective functions computed using molecular dynamics simulations. It has a high-level, extensible interface for model parametrization; setting up, running, and…

Detecting microbial biomarkers used to predict disease phenotypes and clinical outcomes is crucial for disease early-stage screening and diagnosis. Most methods for biomarker identification are linear-based, which is very limited as…

Resolving the atomic-scale structure of defective high-entropy alloys (HEAs) containing interstitial species remains a major computational challenge due to the vast configurational space and the limitations of existing methods. Here we…

When implementing model predictive control (MPC) for hybrid systems with a linear or a quadratic performance measure, a mixed-integer linear program (MILP) or a mixed-integer quadratic program (MIQP) needs to be solved, respectively, at…

We present an optimization-based framework for robust permissive synthesis for Interval Markov Decision Processes (IMDPs), motivated by robotic decision-making under transition uncertainty. In many robotic systems, model inaccuracies and…

The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parallelize, and validate their own simulation software. While…

Processing-in-memory (PIM) promises to alleviate the data movement bottleneck in modern computing systems. However, current real-world PIM systems have the inherent disadvantage that their hardware is more constrained than in conventional…

We present an open Molecular Crystal (MC) database of Machine-Learned Interatomic Potentials (MLIP) called MolCryst-MLIPs. The first release comprises fine-tuned MACE models for nine molecular crystal systems -- Benzamide, Benzoic acid,…

We describe here a library aimed at automating the solution of partial differential equations using the finite element method. By employing novel techniques for automated code generation, the library combines a high level of expressiveness…

We study logit-based multi-purchase choice models and develop an exact solution methodology for the resulting assortment optimization problems, which we show are NP-hard to approximate. We introduce a hypergraph representation that captures…

Various processing-in-memory (PIM) accelerators based on various devices, micro-architectures, and interfaces have been proposed to accelerate deep neural networks (DNNs). How to deploy DNNs onto PIM-based accelerators is the key to explore…

We describe the development of machine-learned potentials of atmospheric gases with flexible monomers for molecular simulations. A recently suggested permutationally invariant polynomial neural network (PIP-NN) approach is utilized to…

In this paper, we present resolvent4py, a parallel Python package for the analysis, model reduction and control of large-scale linear systems with millions or billions of degrees of freedom. This package provides the user with a friendly…

In this work, we present a general purpose deep neural network package for representing energies, forces, dipole moments, and polarizabilities of atomistic systems. This so-called recursively embedded atom neural network model takes both…

Mathematical models in neural networks are powerful tools for solving complex differential equations and optimizing their parameters; that is, solving the forward and inverse problems, respectively. A forward problem predicts the output of…

Involutive MCMC is a unifying mathematical construction for MCMC kernels that generalizes many classic and state-of-the-art MCMC algorithms, from reversible jump MCMC to kernels based on deep neural networks. But as with MCMC samplers more…