Machine-Learning
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Related Articles from SNS
Six Open Questions in Machine-Learned Interatomic Potential Foundation Models
Announce Type: cross Abstract: Machine-learned interatomic potentials (MLIPs) have had a profound impact on molecular modelling in recent years, promising to resolve the long-standing tension between the scale and accuracy of simulations. There has been a proliferation of new models and designs, and recently the paradigm of ``foundational'' MLIPs has become prevalent. Broadly speaking, foundation models are trained on large diverse datasets and promise to work well for new systems with...
AutoPot: Automated and massively parallelized construction of Machine-Learning Potentials
arXiv:2601.01185v2 Announce Type: replace Abstract: Machine-learning potentials (MLIPs) have been a breakthrough for computational physics in bringing the accuracy of quantum mechanics to atomistic modeling. To achieve near-quantum accuracy, it is necessary that neighborhoods contained in the training set are rather close to the ones encountered during a simulation. Yet, constructing a single training set that works well for all applications is, and likely will remain, infeasible, so, one...
Pushing the limits of unconstrained machine-learned interatomic potentials
Announce Type: replace Abstract: Machine-learned interatomic potentials (MLIPs) are increasingly used to replace computationally demanding electronic-structure calculations to model matter at the atomic scale. The most commonly used model architectures are constrained to fulfill a number of physical laws exactly, from geometric symmetries to energy conservation. Evidence is mounting that relaxing some of these constraints can be beneficial to the efficiency and (somewhat surprisingly)...
Forecasting Japanese elections: A nonlinear machine-learning approach
arXiv:2606.07572v1 Announce Type: new Abstract: Despite Japan being one of the world's largest advanced democracies, the development of election forecasting models for its national elections remains limited. This study introduces nonlinear machine-learning forecasting models, based on decision tree and ensemble learning methods, for predicting the outcomes of Japanese lower-house elections.
MLIPilot: LLM-Driven Auto-Research for Machine-Learned Interatomic Potentials
arXiv:2605.30889v1 Announce Type: new Abstract: Constructing production-quality machine-learned interatomic potentials (MLIPs) requires balancing accuracy, dynamical stability, and computational throughput under constraints that are not captured by a single training loss. We introduce MLIPilot, an auto-research framework in which tool-calling large language models propose hypotheses, edit MLIP training code, launch HPC jobs, and accept or revert changes using a fixed, physically constrained...
MLIPilot: LLM-Driven Auto-Research for Machine-Learned Interatomic Potentials
arXiv:2605.30889v1 Announce Type: cross Abstract: Constructing production-quality machine-learned interatomic potentials (MLIPs) requires balancing accuracy, dynamical stability, and computational throughput under constraints that are not captured by a single training loss. We introduce MLIPilot, an auto-research framework in which tool-calling large language models propose hypotheses, edit MLIP training code, launch HPC jobs, and accept or revert changes using a fixed, physically...
Forecasting Japanese elections: A nonlinear machine-learning approach
arXiv:2606.07572v1 Announce Type: cross Abstract: Despite Japan being one of the world's largest advanced democracies, the development of election forecasting models for its national elections remains limited. This study introduces nonlinear machine-learning forecasting models, based on decision tree and ensemble learning methods, for predicting the outcomes of Japanese lower-house elections.
Microscopic origin of polytype-dependent melting in SiC revealed by machine-learning molecular dynamics
arXiv:2606.00403v1 Announce Type: cross Abstract: Predicting how crystal structure influences high-temperature stability remains a key challenge in materials modelling and design. Silicon carbide (SiC), one of the most thermally and chemically stable materials known, provides an ideal system for studying this problem because its many polytypes preserve similar local tetrahedral bonding while differing in long-range stacking geometry. Here, we combine phase-coexistence machine-learning...
Machine-Learning Emulation of Satellite Greenhouse Gas Retrievals: Stability over Time
arXiv:2606.09313v1 Announce Type: new Abstract: Retrieval algorithms are used to estimate atmospheric concentrations of greenhouse gases (GHGs), such as carbon dioxide (CO2) and methane (CH4), by solving inverse problems from high-spectral-resolution satellite radiance measurements. However, these algorithms are computationally expensive, which makes real-time estimation at scale difficult. Machine-learning models have therefore been proposed as fast emulators of retrieval algorithms.
The Equilibrium Response of Atmospheric Machine-Learning Models to Uniform Sea Surface Temperature Warming
Announce Type: replace Abstract: Machine learning models for the global atmosphere that are capable of producing stable, multi-year simulations of Earth's climate have recently been developed. However, the ability of these ML models to generalize beyond the training distribution remains an open question. In this study, we evaluate the climate response of several state-of-the-art ML models (ACE2-ERA5, NeuralGCM, and cBottle) to a uniform sea surface temperature warming, a widely used...