Related papers: A gradient-directed Monte Carlo approach to molecu…

Distributed trajectory optimization via ADMM-DDP is a powerful approach for coordinating multi-agent systems, but it requires extensive tuning of tightly coupled hyperparameters that jointly govern local task performance and global…

This work introduces GeoDirDock (GDD), a novel approach to molecular docking that enhances the accuracy and physical plausibility of ligand docking predictions. GDD guides the denoising process of a diffusion model along geodesic paths…

We investigate the properties of the Hybrid Monte-Carlo algorithm (HMC) in high dimensions. HMC develops a Markov chain reversible w.r.t. a given target distribution $\Pi$ by using separable Hamiltonian dynamics with potential $-\log\Pi$.…

The self-healing diffusion Monte Carlo algorithm (SHDMC) [Phys. Rev. B {\bf 79}, 195117 (2009), {\it ibid.} {\bf 80}, 125110 (2009)] is shown to be an accurate and robust method for calculating the ground state of atoms and molecules. By…

The Kinetic Monte Carlo (KMC) method has become an important tool for examination of phenomena like surface diffusion and thin film growth because of its ability to carry out simulations for time scales that are relevant to experiments. But…

This work presents stochastic optimization methods targeted at least-squares problems involving Monte Carlo integration. While the most common approach to solving these problems is to apply stochastic gradient descent (SGD) or similar…

The efficiency of Markov Chain Monte Carlo (MCMC) depends on how the underlying geometry of the problem is taken into account. For distributions with strongly varying curvature, Riemannian metrics help in efficient exploration of the target…

Langevin Monte Carlo (LMC) is an iterative algorithm used to generate samples from a distribution that is known only up to a normalizing constant. The nonasymptotic dependence of its mixing time on the dimension and target accuracy is…

We present two open-source implementations of the Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) algorithm to find a few eigenvalues and eigenvectors of large, possibly sparse matrices. We then test LOBPCG for various…

Markov chain Monte Carlo (MCMC) methods are fundamental to Bayesian computation, but can be computationally intensive, especially in high-dimensional settings. Push-forward generative models, such as generative adversarial networks (GANs),…

We applied our previously developed library-based Monte Carlo (LBMC) to equilibrium sampling of several implicitly solvated all-atom peptides. LBMC can perform equilibrium sampling of molecules using the pre-calculated statistical libraries…

MPC (Model predictive control)-based motion planning and trajectory generation are essential in applications such as unmanned aerial vehicles, robotic manipulators, and rocket control. However, the real-time implementation of such…

We explore the use of Hamiltonian Monte Carlo (HMC) sampling as a probabilistic last layer approach for deep neural networks (DNNs). While HMC is widely regarded as a gold standard for uncertainty estimation, the computational demands limit…

For many decades, quantum chemical method development has been dominated by algorithms which involve increasingly complex series of tensor contractions over one-electron orbital spaces. Procedures for their derivation and implementation…

We present a multi-level Monte Carlo (MLMC) algorithm with adaptively refined meshes and accurately computed stopping-criteria utilizing adjoint-based a posteriori error analysis for differential equations. This is in contrast to classical…

We introduce MolMiner, a fragment-based, geometry-aware, and order-agnostic autoregressive model for molecular design. MolMiner supports conditional generation of molecules over twelve properties, enabling flexible control across…

We introduce a method that automatically and jointly updates both continuous and discrete parameters of a compound lens design, to improve its performance in terms of sharpness, speed, or both. Previous methods for compound lens design use…

A metric tensor for Riemann manifold Monte Carlo particularly suited for non-linear Bayesian hierarchical models is proposed. The metric tensor is built from symmetric positive semidefinite log-density gradient covariance (LGC) matrices,…

Due to its optimal complexity, the multigrid (MG) method is one of the most popular approaches for solving large-scale linear systems arising from the discretization of partial differential equations. However, the parallel implementation of…

We introduce a Markov Chain Monte Carlo (MCMC) method that is designed to sample from target distributions with irregular geometry using an adaptive scheme. In cases where targets exhibit non-Gaussian behaviour, we propose that adaption…