相关论文: Learning Molecular Chirality via Chiral Determinan…

A kernel-based approach for the learning of the solution operator of general nonhomogeneous partial differential equations (PDEs) is proposed. The method incorporates physical priors, typically encoded through the PDE operator, into a…

Causal Representation Learning (CRL) aims at identifying high-level causal factors and their relationships from high-dimensional observations, e.g., images. While most CRL works focus on learning causal representations in a single…

Molecular chirality plays fundamental roles in biology. The chiral response of a molecule occurs at a specific spectral position, determined by its molecular structure. This fingerprint can be transferred to other spectral regions via the…

In many biological materials with a hierarchical structure there is an intriguing and unique mechanism responsible for the 'propagation' of order from the molecular to the nano- or micro-scale level. Here we present a much simpler molecular…

In this work, we investigate the inverse problem of determining the kernel functions that best describe the mechanical behavior of a complex medium modeled by a general nonlocal viscoelastic wave equation. To this end, we minimize a…

Learning-based simulators show great potential for simulating particle dynamics when 3D groundtruth is available, but per-particle correspondences are not always accessible. The development of neural rendering presents a new solution to…

We consider the image classification problem via kernel collaborative representation classification with locality constrained dictionary (KCRC-LCD). Specifically, we propose a kernel collaborative representation classification (KCRC)…

Decoding neural visual representations from electroencephalogram (EEG)-based brain activity is crucial for advancing brain-machine interfaces (BMI) and has transformative potential for neural sensory rehabilitation. While multimodal…

Learning with kernels is an important concept in machine learning. Standard approaches for kernel methods often use predefined kernels that require careful selection of hyperparameters. To mitigate this burden, we propose in this paper a…

Chirality is a structural property of molecules lacking mirror symmetry that has strong implications in diverse fields, ranging from life to materials sciences. Established spectroscopic methods that are sensitive to chirality, such as…

Predicting and enhancing inherent properties based on molecular structures is paramount to design tasks in medicine, materials science, and environmental management. Most of the current machine learning and deep learning approaches have…

Supervised anomaly detection methods perform well in identifying known anomalies that are well represented in the training set. However, they often struggle to generalise beyond the training distribution due to decision boundaries that lack…

Machine learning of scalar molecular properties such as potential energy has enabled widespread applications. However, there are relatively few machine learning models targeting directional properties, including permanent and transition…

Cholesteric elastomers possess a macroscopic ``phase chirality'' as the director n rotates in a helical fashion along an optical axis $z$ and can be described by a chiral order parameter. This parameter can be tuned by changing the helix…

Machine learning (ML) of quantum mechanical properties shows promise for accelerating chemical discovery. For transition metal chemistry where accurate calculations are computationally costly and available training data sets are small, the…

We introduce a novel kernel-based framework for learning differential equations and their solution maps that is efficient in data requirements, in terms of solution examples and amount of measurements from each example, and computational…

Chirality plays a crucial role in determining the structure of many systems in nature. Twisted or helical aggregates as a consequence of self-assembly can be seen in many biological and synthetic materials. Despite extensive theoretical and…

Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural…

Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics,…

We introduce property-independent kernels for machine learning modeling of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse…