相关论文: Constructing and Compressing Global Moment Descrip…

Geo-localization aims to infer the geographic location where an image was captured using observable visual evidence. Traditional methods achieve impressive results through large-scale training on massive image corpora. With the emergence of…

The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to compress and explore chemical space efficiently. One of the…

Lithium-ion batteries are powering the ongoing transportation electrification revolution. Lithium-ion batteries possess higher energy density and favourable electrochemical properties which make it a preferable energy source for electric…

Machine learning models and applications in materials design and discovery typically involve the use of feature representations or "descriptors" followed by a learning algorithm that maps them to a user-desired property of interest. Most…

A systematic Bayesian framework is developed for physics constrained parameter inference ofstochastic differential equations (SDE) from partial observations. The physical constraints arederived for stochastic climate models but are…

Highly accurate force fields are a mandatory requirement to generate predictive simulations. Here we present the path for the construction of machine learned molecular force fields by discussing the hierarchical pathway from generating the…

For analysing real-world networks, graph representation learning is a popular tool. These methods, such as a graph autoencoder (GAE), typically rely on low-dimensional representations, also called embeddings, which are obtained through…

Representing molecular structures effectively in chemistry remains a challenging task. Language models and graph-based models are extensively utilized within this domain, consistently achieving state-of-the-art results across an array of…

In the automatic reassembly of fragments acquired using laser scanners to reconstruct objects, a crucial step is the matching of fractured surfaces. In this paper, we propose a novel local descriptor that uses the Gaussian Mixture Model…

Low-dimensional embeddings (LDEs) of high-dimensional data are ubiquitous in science and engineering. They allow us to quickly understand the main properties of the data, identify outliers and processing errors, and inform the next steps of…

Most of the current understanding of structure-property relations at the molecular and the supramolecular scales can be formulated in terms of the stability of and the interactions between a limited number of recurring structural motifs…

Recent work has shown that augmenting environments with language descriptions improves policy learning. However, for environments with complex language abstractions, learning how to ground language to observations is difficult due to…

Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in Machine Learning (ML) methodologies have led to the…

Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…

Shapes and texture image recognition usage is an essential branch of pattern recognition. It is made up of techniques that aim at extracting information from images via human knowledge and works. Local Binary Pattern (LBP) ensures encoding…

Accurate simulations of materials at long-time and large-length scales have increasingly been enabled by Machine-learned Interatomic Potentials (MLIPs). There have been increasing interest on improving the robustness of such models. To this…

In recent deep image compression neural networks, the entropy model plays a critical role in estimating the prior distribution of deep image encodings. Existing methods combine hyperprior with local context in the entropy estimation…

I present a strategy for unsupervised manifold learning on local atomic environments in molecular simulations based on simple rotation- and permutation-invariant three-body features. These features are highly descriptive, generalize to…

The evolution of images with physics-based dynamics is often spatially localized and nonlinear. A switching linear dynamic system (SLDS) is a natural model under which to pose such problems when the system's evolution randomly switches over…

Recent learning-based visual localization methods use global descriptors to disambiguate visually similar places, but existing approaches often derive these descriptors from geometric cues alone (e.g., covisibility graphs), limiting their…