Related papers: Ensemble Learning of Machine Learning Force Fields

Clustered federated learning (CFL) addresses the performance challenges posed by data heterogeneity in federated learning (FL) by organizing edge devices with similar data distributions into clusters, enabling collaborative model training…

Ensemble learning is a technique where multiple component learners are combined through a protocol. We propose an Ensemble Neural Network (ENN) that uses the combined latent-feature space of multiple neural network classifiers to improve…

Accurate emulation of multi-scale physical systems governed by PDEs demands models that remain stable over long autoregressive rollouts while preserving fine-scale structures. Deterministic emulators produce overly-smoothed predictions,…

In recent years, researchers pay growing attention to the few-shot learning (FSL) task to address the data-scarce problem. A standard FSL framework is composed of two components: i) Pre-train. Employ the base data to generate a CNN-based…

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…

Ensemble learning is a mainstay in modern data science practice. Conventional ensemble algorithms assign to base models a set of deterministic, constant model weights that (1) do not fully account for individual models' varying accuracy…

Latent force models (LFM) are principled approaches to incorporating solutions to differential equations within non-parametric inference methods. Unfortunately, the development and application of LFMs can be inhibited by their computational…

This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…

Federated Edge Learning (FEL), an emerging distributed Machine Learning (ML) paradigm, enables model training in a distributed environment while ensuring user privacy by using physical separation for each user data. However, with the…

Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational…

Microstructural heterogeneity affects the macro-scale behavior of materials. Conversely, load distribution at the macro-scale changes the microstructural response. These up-scaling and down-scaling relations are often modeled using…

Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise chemical functionalities, extending their applicability in…

We explore a "best-of-both" approach to modelling molecular properties by combining learned molecular descriptors from a graph neural network (GNN) with general-purpose descriptors and a mixed ensemble of machine learning (ML) models. We…

Despite the widespread applications of machine learning force fields (MLFF) in solids and small molecules, there is a notable gap in applying MLFF to simulate liquid electrolyte, a critical component of the current commercial lithium-ion…

Machine learning (ML) is a revolutionary technology with demonstrable applications across multiple disciplines. Within the Earth science community, ML has been most visible for weather forecasting, producing forecasts that rival modern…

We review the recent development of machine-learning (ML) force-field frameworks for Landau-Lifshitz-Gilbert (LLG) dynamics simulations of itinerant electron magnets, focusing on the general theory and implementations of symmetry-invariant…

Ensembles are popular methods for solving practical supervised learning problems. They reduce the risk of having underperforming models in production-grade software. Although critical, methods for learning heterogeneous regression ensembles…

Mixtures of linear dynamical systems (MoLDS) provide a path to model time-series data that exhibit diverse temporal dynamics across trajectories. However, its application remains challenging in complex and noisy settings, limiting its…

Ensembling Large Language Models (LLMs) has gained attention as a promising approach to surpass the performance of individual models by leveraging their complementary strengths. In particular, aggregating models' next-token probability…

The rapid adoption of machine learning (ML) in domain sciences necessitates best practices and standardized benchmarking for performance evaluation. We present Matbench Discovery, an evaluation framework for ML energy models, applied as…