相关论文: Enhanced Sampling with Machine Learning: A Review

Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…

The rapid evolution of molecular dynamics (MD) methods, including machine-learned dynamics, has outpaced the development of standardized tools for method validation. Objective comparison between simulation approaches is often hindered by…

Machine learning (ML) empowers biomedical systems with the capability to optimize their performance through modeling of the available data extremely well, without using strong assumptions about the modeled system. Especially in nano-scale…

The renewed interest from the scientific community in machine learning (ML) is opening many new areas of research. Here we focus on how novel trends in ML are providing opportunities to improve the field of computational fluid dynamics…

Model merging is an efficient empowerment technique in the machine learning community that does not require the collection of raw training data and does not require expensive computation. As model merging becomes increasingly prevalent…

Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ranging from the high fidelity albeit computationally expensive…

Biological multimodal large language models (MLLMs) have emerged as powerful foundation models for scientific discovery. However, existing models are specialized to a single modality, limiting their ability to solve inherently cross-modal…

Fueled by breakthrough technology developments, the biological, biomedical, and behavioral sciences are now collecting more data than ever before. There is a critical need for time- and cost-efficient strategies to analyze and interpret…

Edge computing has gained significant traction in recent years, promising enhanced efficiency by integrating artificial intelligence capabilities at the edge. While the focus has primarily been on the deployment and inference of Machine…

As researchers and practitioners of applied machine learning, we are given a set of requirements on the problem to be solved, the plausibly obtainable data, and the computational resources available. We aim to find (within those bounds)…

Machine learning (ML) has been increasingly used to aid aerodynamic shape optimization (ASO), thanks to the availability of aerodynamic data and continued developments in deep learning. We review the applications of ML in ASO to date and…

We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…

The success of large language models has garnered widespread attention for model merging techniques, especially training-free methods which combine model capabilities within the parameter space. However, two challenges remain: (1) uniform…

The representation of feature space is a crucial environment where data points get vectorized and embedded for subsequent modeling. Thus the efficacy of machine learning (ML) algorithms is closely related to the quality of feature…

The integration of machine learning (ML) with traditional physics-based models is reshaping the landscape of weather and climate prediction. On their own, ML-based and physics-based approaches each have significant benefits - but also…

Trained ML models are commonly embedded in optimization problems. In many cases, this leads to large-scale NLPs that are difficult to solve to global optimality. While ML models frequently lead to large problems, they also exhibit…

Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…

Electromagnetic (EM) imaging is widely applied in sensing for security, biomedicine, geophysics, and various industries. It is an ill-posed inverse problem whose solution is usually computationally expensive. Machine learning (ML)…

Machine learning (ML) is a rapidly growing area of research in the field of particle physics, with a vast array of applications at the CERN LHC. ML has changed the way particle physicists conduct searches and measurements as a versatile…

Unraveling the connections between microscopic structure, emergent physical properties, and slow dynamics has long been a challenge when studying the glass transition. The absence of clear visible structural order in amorphous…