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Universal Machine Learning Interactomic Potentials (MLIPs) enable accelerated simulations for materials discovery. However, current research efforts fail to impactfully utilize MLIPs due to: 1. Overreliance on Density Functional Theory…

Large-scale atomistic simulations are essential to bridge computational materials and chemistry to realistic materials and drug discovery applications. In the past few years, rapid developments of machine learning interatomic potentials…

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…

Machine learning interatomic potentials (MLIPs) have become a workhorse of modern atomistic simulations, and recently published universal MLIPs, pre-trained on large datasets, have demonstrated remarkable accuracy and generalizability.…

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…

Neural network potentials (NNPs) offer a powerful alternative to traditional force fields for molecular dynamics (MD) simulations. Accurate and stable MD simulations, crucial for evaluating material properties, require training data…

Vision-Language Pre-training (VLP) shows remarkable progress with the assistance of extremely heavy parameters, which challenges deployment in real applications. Knowledge distillation is well recognized as the essential procedure in model…

Accurate traffic flow prediction is vital for optimizing urban mobility, yet it remains difficult in many cities due to complex spatio-temporal dependencies and limited high-quality data. While deep graph-based models demonstrate strong…

Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated broad applicability across diverse atomistic systems but often require fine-tuning to achieve task-specific accuracy. While the number of available U-MLIPs and…

As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…

Recent advances in multimodal learning have achieved remarkable success across diverse vision-language tasks. However, such progress heavily relies on large-scale image-text datasets, making training costly and inefficient. Prior efforts in…

Machine learning force field (MLFF) has emerged as a powerful data-driven tool for atomistic simulations, enabling large-scale and complex atomic systems to be simulated with accuracy comparable to \textit{ab initio} methods. However, MLFFs…

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to {\em ab initio} molecular dynamics (MD) simulations. However, fitting high-quality…

Machine-learned interatomic potentials (MLIPs), particularly graph neural network (GNN)-based models, offer a promising route to achieving near-density functional theory (DFT) accuracy at significantly reduced computational cost. However,…

Transition-state searches are central to understanding reaction mechanisms, but the high computational cost of density-functional theory (DFT) limits their application in high-throughput catalyst and materials discovery. Machine-learned…

Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…

Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computational cost. Yet, developing reliable MLIPs…

Universal machine learning interatomic potentials (uMLIPs) are reshaping atomistic simulation as foundation models, delivering near \textit{ab initio} accuracy at a fraction of the cost. Yet the lack of reliable, general uncertainty…

While knowledge distillation has become a mature field for compressing large language models (LLMs) into smaller ones by aligning their outputs or internal representations, the distillation of LLM-based agents, which involve planning,…

Understanding and predicting the behavior of liquid matter across length scales, using only the microscopic interactions encoded in the Schr\"odinger equation, remains a central challenge in the physical sciences. Achieving this goal…