相关论文: IceCoder: Identification of Ice phases in molecula…

We use machine learning algorithms to detect the crystalline phase in undercooled melts in molecular dynamics simulations. Our classification method is based on local conformation and environmental fingerprints of individual monomers. In…

Human face exhibits an inherent hierarchy in its representations (i.e., holistic facial expressions can be encoded via a set of facial action units (AUs) and their intensity). Variational (deep) auto-encoders (VAE) have shown great results…

Often the analysis of time-dependent chemical and biophysical systems produces high-dimensional time-series data for which it can be difficult to interpret which individual features are most salient. While recent work from our group and…

In situ scanning transmission electron microscopy enables observation of the domain dynamics in ferroelectric materials as a function of externally applied bias and temperature. The resultant data sets contain a wealth of information on…

We introduce an anomaly detection method for multivariate time series data with the aim of identifying critical periods and features influencing extreme climate events like snowmelt in the Arctic. This method leverages the Variational…

Many molecular systems and physical phenomena are controlled by local fluctuations and microscopic dynamical rearrangements of the constitutive interacting units that are often difficult to detect. This is the case, for example, of phase…

The problem of identifying the phase of a given system for a certain value of the temperature can be reformulated as a classification problem in Machine Learning. Taking as a prototype the Ising model and using the Support Vector Machine as…

Microstructure quantification is an important step towards establishing structure-property relationships in materials. Machine learning-based image processing methods have been shown to outperform conventional image processing techniques…

Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…

Given the notably increasing complexity of mathematical models to study realistic systems and their coupling to their environment that constrains their dynamics, both analytical approaches and numerical methods that build on these models,…

Learning many-body quantum states and quantum phase transitions remains a major challenge in quantum many-body physics. Classical machine learning methods offer certain advantages in addressing these difficulties. In this work, we propose a…

To achieve high-levels of autonomy, modern robots require the ability to detect and recover from anomalies and failures with minimal human supervision. Multi-modal sensor signals could provide more information for such anomaly detection…

We propose the Motion Capsule Autoencoder (MCAE), which addresses a key challenge in the unsupervised learning of motion representations: transformation invariance. MCAE models motion in a two-level hierarchy. In the lower level, a…

Classifying phase transitions is a fundamental and complex challenge in condensed matter physics. This work proposes a framework for identifying quantum phase transitions by combining classical shadows with unsupervised machine learning. We…

We propose a systematic methodology to identify the topological phase transition through a self-supervised machine learning model, which is trained to correlate system parameters to the non-local observables in time-of-flight experiments of…

We apply variational autoencoders (VAE) to X-ray diffraction (XRD) data analysis on both simulated and experimental thin-film data. We show that crystal structure representations learned by a VAE reveal latent information, such as the…

While analytical solutions of critical (phase) transitions in physical systems are abundant for simple nonlinear systems, such analysis remains intractable for real-life dynamical systems. A key example of such a physical system is…

Cybersecurity of Industrial Cyber-Physical Systems is drawing significant concerns as data communication increasingly leverages wireless networks. A lot of data-driven methods were develope for detecting cyberattacks, but few are focused on…

Physical imaging is a foundational characterization method in areas from condensed matter physics and chemistry to astronomy and spans length scales from atomic to universe. Images encapsulate crucial data regarding atomic bonding,…

Cryo-electron microscopy (cryo-EM) has revolutionized experimental protein structure determination. Despite advances in high resolution reconstruction, a majority of cryo-EM experiments provide either a single state of the studied…