相关论文: Improving robustness and training efficiency of ma…

We use ensemble machine learning algorithms to study the evolution of magnetic fields in magnetohydrodynamic (MHD) turbulence that is helically forced. We perform direct numerical simulations of helically forced turbulence using mean field…

Federated machine learning is a versatile and flexible tool to utilize distributed data from different sources, especially when communication technology develops rapidly and an unprecedented amount of data could be collected on mobile…

In recent years, Multifactorial Optimization (MFO) has gained a notable momentum in the research community. MFO is known for its inherent capability to efficiently address multiple optimization tasks at the same time, while transferring…

Reinforcement Learning from Human Feedback (RLHF) is widely used in Large Language Model (LLM) alignment. Traditional RL can be modeled as a dataflow, where each node represents computation of a neural network (NN) and each edge denotes…

Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximations that often fail to capture the complexity of many-body…

Applying reinforcement learning (RL) to real-world applications requires addressing a trade-off between asymptotic performance, sample efficiency, and inference time. In this work, we demonstrate how to address this triple challenge by…

Controlling instabilities in complex dynamical systems is challenging in scientific and engineering applications. Deep reinforcement learning (DRL) has seen promising results for applications in different scientific applications. The…

Machine learning interatomic potentials (MLIPs) are inherently limited by the accuracy of the training data, usually consisting of energies and forces obtained from quantum mechanical calculations, such as density functional theory (DFT).…

A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…

This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…

The rising computational and energy demands of deep learning, particularly in large-scale architectures such as foundation models and large language models (LLMs), pose significant challenges to sustainability. Traditional gradient-based…

Machine-learning interatomic potentials (MLPs) are fast, data-driven surrogate models of atomistic systems' potential energy surfaces that can accelerate ab-initio molecular dynamics (MD) simulations by several orders of magnitude. The…

Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…

Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…

Deep neural networks show great potential for automating various visual quality inspection tasks in manufacturing. However, their applicability is limited in more volatile scenarios, such as remanufacturing, where the inspected products and…

Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…

Reinforcement Learning from Human Feedback (RLHF) has been widely applied to Large Language Model (LLM) post-training to align model outputs with human preferences. Recent models, such as DeepSeek-R1, have also shown RLHF's potential to…

Hybrid simulation (HS) is a widely used structural testing method that combines a computational substructure with a numerical model for well-understood components and an experimental substructure for other parts of the structure that are…

When the available hardware cannot meet the memory and compute requirements to efficiently train high performing machine learning models, a compromise in either the training quality or the model complexity is needed. In Federated Learning…

In robot manipulation, Reinforcement Learning (RL) often suffers from low sample efficiency and uncertain convergence, especially in large observation and action spaces. Foundation Models (FMs) offer an alternative, demonstrating promise in…