相关论文: Molecular Energy Learning Using Alternative Blackb…

Matrix multiplication (GEMM) is a core operation to numerous scientific applications. Traditional implementations of Strassen-like fast matrix multiplication (FMM) algorithms often do not perform well except for very large matrix sizes, due…

Energy consumption of memory accesses dominates the compute energy in energy-constrained robots which require a compact 3D map of the environment to achieve autonomy. Recent mapping frameworks only focused on reducing the map size while…

Gradient Boosting Machines (GBM) are hugely popular for solving tabular data problems. However, practitioners are not only interested in point predictions, but also in probabilistic predictions in order to quantify the uncertainty of the…

Mixed-precision quantization improves the budget--accuracy trade-off for large language models (LLMs) by allocating more bits to sensitive modules. However, automating this allocation at LLM scale faces a unique combination of constraints:…

Recent machine learning methods make it possible to model potential energy of atomic configurations with chemical-level accuracy (as calculated from ab-initio calculations) and at speeds suitable for molecular dynam- ics simulation. Best…

Bayesian Optimization is an iterative method, tailored to optimizing expensive black box objective functions. Surrogate models like Gaussian Processes, which are the gold standard in Bayesian Optimization, can be inefficient for inputs with…

Abstract Machine learning models, trained on data from ab initio quantum simulations, are yielding molecular dynamics potentials with unprecedented accuracy. One limiting factor is the quantity of available training data, which can be…

The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…

Bayesian Generalized Nonlinear Models (BGNLM) offer a flexible nonlinear alternative to GLM while still providing better interpretability than machine learning techniques such as neural networks. In BGNLM, the methods of Bayesian Variable…

Gaussian processes (GPs) are non-parametric, flexible, models that work well in many tasks. Combining GPs with deep learning methods via deep kernel learning (DKL) is especially compelling due to the strong representational power induced by…

Gaussian process (GP) is a powerful modeling method with applications in machine learning for various engineering and non-engineering fields. Despite numerous benefits of modeling using GPs, the computational complexity associated with GPs…

The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are…

Gaussian Mixture Models (GMMs) range among the most frequently used models in machine learning. However, training large, general GMMs becomes computationally prohibitive for datasets that have many data points $N$ of high-dimensionality…

This paper presents the development and demonstration of massively parallel probabilistic machine learning (ML) and uncertainty quantification (UQ) capabilities within the Multiphysics Object-Oriented Simulation Environment (MOOSE), an…

We present teraflop-scale calculations of biomolecular electrostatics enabled by the combination of algorithmic and hardware acceleration. The algorithmic acceleration is achieved with the fast multipole method (FMM) in conjunction with a…

Energy-based models (EBMs) have experienced a resurgence within machine learning in recent years, including as a promising alternative for probabilistic regression. However, energy-based regression requires a proposal distribution to be…

Current state-of-the-art generative models map noise to data distributions by matching flows or scores. A key limitation of these models is their inability to readily integrate available partial observations and additional priors. In…

Motivated by the potential for parallel implementation of batch-based algorithms and the accelerated convergence achievable with approximated second order information a limited memory version of the BFGS algorithm has been receiving…

Learning the inverse dynamics of robots directly from data, adopting a black-box approach, is interesting for several real-world scenarios where limited knowledge about the system is available. In this paper, we propose a black-box model…

Generic matrix multiplication (GEMM) and one-dimensional convolution/cross-correlation (CONV) kernels often constitute the bulk of the compute- and memory-intensive processing within image/audio recognition and matching systems. We propose…