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Ensemble forecasting is, so far, the most successful approach to produce relevant forecasts with an estimation of their uncertainty. The main limitations of ensemble forecasting are the high computational cost and the difficulty to capture…

This study investigates the use of machine learning (ML) to correct the enthalpy of formation (Hf) from two separate DFT functionals, PBE and SCAN, to the experimental Hf across 1011 solid-state compounds. The ML model uses a set of 25…

The widespread adoption of machine learning surrogate models has significantly improved the scale and complexity of systems and processes that can be explored accurately and efficiently using atomistic modeling. However, the inherently…

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:…

Multiple kernel learning (MKL), structured sparsity, and multi-task learning have recently received considerable attention. In this paper, we show how different MKL algorithms can be understood as applications of either regularization on…

Interpretable machine learning has become a strong competitor for traditional black-box models. However, the possible loss of the predictive performance for gaining interpretability is often inevitable, putting practitioners in a dilemma of…

Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine learning algorithms to make increasingly accurate predictions about molecular…

The prediction of absorption, distribution, metabolism, excretion, and toxicity (ADMET) of small molecules from their molecular structure is a central problem in medicinal chemistry with great practical importance in drug discovery.…

The infinite restricted Boltzmann machine (iRBM) is an extension of the classic RBM. It enjoys a good property of automatically deciding the size of the hidden layer according to specific training data. With sufficient training, the iRBM…

Pre-trained language models (PLMs) have gained increasing popularity due to their compelling prediction performance in diverse natural language processing (NLP) tasks. When formulating a PLM-based prediction pipeline for NLP tasks, it is…

Restricted Boltzmann machine (RBM) provide a general framework for modeling physical systems, but their behavior is dependent on hyperparameters such as the learning rate, the number of hidden nodes and the form of the threshold function.…

Multilevel models (MLMs) are a central building block of the Bayesian workflow. They enable joint, interpretable modeling of data across hierarchical levels and provide a fully probabilistic quantification of uncertainty. Despite their…

Machine learning interatomic potentials (MLPs) are a promising technique for atomic modeling. While high accuracy and small errors are widely reported for MLPs, an open concern is whether MLPs can accurately reproduce atomistic dynamics and…

Kernel methods are ubiquitous tools in machine learning. However, there is often little reason for the common practice of selecting a kernel a priori. Even if a universal approximating kernel is selected, the quality of the finite sample…

Large language models (LLMs) demonstrate remarkable breadth of knowledge, yet their ability to reason about computational processes remains poorly understood. Closing this gap matters for practitioners who rely on LLMs to guide algorithm…

Boltzmann machines (BMs) are powerful energy-based generative models, but their heavy training cost has largely confined practical use to Restricted BMs (RBMs) trained with an efficient learning method called contrastive divergence. More…

Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular dynamics (MD) simulations, which we use to identify and characterize the major…

In the past two decades, machine learning potentials (MLP) have reached a level of maturity that now enables applications to large-scale atomistic simulations of a wide range of systems in chemistry, physics and materials science. Different…

In a recent study (Ref. [1]), quantum annealing was reported to exhibit a scaling advantage for approximately solving Quadratic Unconstrained Binary Optimization (QUBO). However, this claim critically depends on the choice of classical…

A successful application of quantum annealing to machine learning is training restricted Boltzmann machines (RBM). However, many neural networks for vision applications are feedforward structures, such as multilayer perceptrons (MLP).…