Related papers: Bias in Universal Machine-Learned Interatomic Pote…

Training of general-purpose machine learning interatomic potentials (MLIPs) relies on large datasets with properties usually computed with density functional theory (DFT). A pre-requisite for accurate MLIPs is that the DFT data are well…

Finetuning on narrow domains has become an essential tool to adapt Large Language Models (LLMs) to specific tasks and to create models with known unusual properties that are useful for research. We show that narrow finetuning creates strong…

We introduce a lightweight universal machine-learning interatomic potential (uMLIP), SevenNet-Nano, based on the graph neural network architecture SevenNet and enabled by a knowledge-distillation framework. The model inherits the broad…

Machine Learned Interatomic Potentials (MLIPs) offer a powerful combination of abilities for accelerating theoretical spectroscopy calculations utilising both ensemble sampling and trajectory post-processing for inclusion of vibronic…

Liquid metals are central to energy-storage and nuclear technologies, yet quantitative knowledge of their thermophysical properties remains limited. While atomistic simulations offer a route to computing liquid properties directly from…

Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…

Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simulations. Inspired by quantum mechanics/molecular mechanics…

Accelerating alkali-ion battery discovery requires accurate modeling of atomic-scale kinetics, yet the reliability of universal machine learning interatomic potentials (uMLIPs) in capturing these high-energy landscapes remains uncertain.…

Fine-tuned language models have been shown to exhibit biases against protected groups in a host of modeling tasks such as text classification and coreference resolution. Previous works focus on detecting these biases, reducing bias in data…

Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse datasets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery electrolytes with near-DFT accuracy over 10,000…

Machine learned interatomic potentials (MLIPs) have enabled atomistic simulations with ab initio accuracy for a fraction of the computational cost. However, many widely used MLIPs are short-ranged and do not accurately capture long-ranged…

Machine learning interatomic potentials (MLIPs) offer first-principles accuracy with reduced computational cost, but their transferability across different thermodynamic states remains questionable, particularly for fluid systems where…

We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…

Machine-learning interatomic potentials (MLIPs) have advanced rapidly, with many top models relying on strong physics-based inductive biases. However, as models scale to larger systems like biomolecules and electrolytes, they struggle to…

As the capabilities of pre-trained large language models (LLMs) continue to advance, the "pre-train and fine-tune" paradigm has become increasingly mainstream, leading to the development of various fine-tuning methods. However, the privacy…

A linear regression-based machine learned interatomic potential (MLIP) was developed for the silicon-carbon system. The MLIP was predominantly trained on structures discovered through a genetic algorithm, encompassing the entire…

Machine-learning (ML) interatomic potentials (IPs) trained on first-principles datasets are becoming increasingly popular since they promise to treat larger system sizes and longer time scales, compared to the {\em ab initio} techniques…

Uranium monocarbide (UC) is an advanced ceramic fuel candidate due to its superior uranium density and thermal conductivity compared to traditional fuels. To accurately model UC at reactor operating conditions, we developed a machine…

Using multiple input streams simultaneously to train multimodal neural networks is intuitively advantageous but practically challenging. A key challenge is unimodal bias, where a network overly relies on one modality and ignores others…

Fine-tuning LLMs on benign data can still degrade alignment and adversarial robustness, yet direct analysis of the role of fine-tuning objectives in shaping these safety outcomes remain limited. We present a controlled comparison of six…