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Molecular representation learning has shown great success in advancing AI-based drug discovery. The core of many recent works is based on the fact that the 3D geometric structure of molecules provides essential information about their…

Machine Learning · Computer Science 2024-10-23 Jiying Zhang , Zijing Liu , Yu Wang , Yu Li

Topological learning is a wide research area aiming at uncovering the mutual spatial relationships between the elements of a set. Some of the most common and oldest approaches involve the use of unsupervised competitive neural networks.…

Machine Learning · Statistics 2021-11-03 Pietro Barbiero , Gabriele Ciravegna , Vincenzo Randazzo , Giansalvo Cirrincione

Diffusion maps are an emerging data-driven technique for non-linear dimensionality reduction, which are especially useful for the analysis of coherent structures and nonlinear embeddings of dynamical systems. However, the computational…

Machine Learning · Statistics 2018-02-27 N. Benjamin Erichson , Lionel Mathelin , Steven L. Brunton , J. Nathan Kutz

Stochastic gradient descent (SGD) is widely used in deep learning due to its computational efficiency, but a complete understanding of why SGD performs so well remains a major challenge. It has been observed empirically that most…

Machine Learning · Statistics 2022-06-20 Carmina Fjellström , Kaj Nyström

In this paper, we introduce a shallow (one-hidden-layer) physics-informed neural network for solving partial differential equations on static and evolving surfaces. For the static surface case, with the aid of level set function, the…

Numerical Analysis · Mathematics 2025-03-20 Wei-Fan Hu , Yi-Jun Shih , Te-Sheng Lin , Ming-Chih Lai

Deep hedging uses recurrent neural networks to hedge financial products that cannot be fully hedged in incomplete markets. Previous work in this area focuses on minimizing some measure of quadratic hedging error by calculating pathwise…

Mathematical Finance · Quantitative Finance 2025-10-21 Alok Das , Kiseop Lee

Diffusion probabilistic models (DPMs) have achieved remarkable quality in image generation that rivals GANs'. But unlike GANs, DPMs use a set of latent variables that lack semantic meaning and cannot serve as a useful representation for…

Computer Vision and Pattern Recognition · Computer Science 2022-03-14 Konpat Preechakul , Nattanat Chatthee , Suttisak Wizadwongsa , Supasorn Suwajanakorn

We develop a novel deep learning technique, termed Deep Orthogonal Decomposition (DOD), for dimensionality reduction and reduced order modeling of parameter dependent partial differential equations. The approach consists in the construction…

Numerical Analysis · Mathematics 2024-05-15 Nicola Rares Franco , Andrea Manzoni , Paolo Zunino , Jan S. Hesthaven

Diffusion maps (DMAP) are often used as a dimensionality-reduction tool, but more precisely they provide a spectral representation of the intrinsic geometry rather than a complete charting method. To illustrate this distinction, we study a…

Machine Learning · Computer Science 2026-03-31 Julio Candanedo , Alejandro Patiño

We present Surf-D, a novel method for generating high-quality 3D shapes as Surfaces with arbitrary topologies using Diffusion models. Previous methods explored shape generation with different representations and they suffer from limited…

Computer Vision and Pattern Recognition · Computer Science 2024-07-25 Zhengming Yu , Zhiyang Dou , Xiaoxiao Long , Cheng Lin , Zekun Li , Yuan Liu , Norman Müller , Taku Komura , Marc Habermann , Christian Theobalt , Xin Li , Wenping Wang

Laplacian-based methods are popular for the dimensionality reduction of data lying in $\mathbb{R}^N$. Several theoretical results for these algorithms depend on the fact that the Euclidean distance locally approximates the geodesic distance…

Machine Learning · Computer Science 2025-09-24 Liane Xu , Amit Singer

Deep generative models are universal tools for learning data distributions on high dimensional data spaces via a mapping to lower dimensional latent spaces. We provide a study of latent space geometries and extend and build upon previous…

Machine Learning · Computer Science 2019-02-07 Max F. Frenzel , Bogdan Teleaga , Asahi Ushio

We introduce novel belief propagation algorithms to estimate the marginals of a high dimensional probability distribution. They involve natural (co)homological constructions relevant for a localised description of statistical systems.

Algebraic Topology · Mathematics 2021-07-27 Olivier Peltre

We introduce a new general-purpose approach to deep learning on 3D surfaces, based on the insight that a simple diffusion layer is highly effective for spatial communication. The resulting networks are automatically robust to changes in…

Computer Vision and Pattern Recognition · Computer Science 2022-01-10 Nicholas Sharp , Souhaib Attaiki , Keenan Crane , Maks Ovsjanikov

Distance plays a fundamental role in measuring similarity between objects. Various visualization techniques and learning tasks in statistics and machine learning such as shape matching, classification, dimension reduction and clustering…

Machine Learning · Statistics 2025-04-23 Dianbin Bao , Kisung You , Lizhen Lin

Graph Laplacians as well as related spectral inequalities and (co-)homology provide a foray into discrete analogues of Riemannian manifolds, providing a rich interplay between combinatorics, geometry and theoretical physics. We apply some…

Combinatorics · Mathematics 2020-07-01 Yang-Hui He , Shing-Tung Yau

Flood prediction is critical for emergency planning and response to mitigate human and economic losses. Traditional physics-based hydrodynamic models generate high-resolution flood maps using numerical methods requiring fine-grid…

Computer Vision and Pattern Recognition · Computer Science 2025-11-19 Sun Han Neo , Sachith Seneviratne , Herath Mudiyanselage Viraj Vidura Herath , Abhishek Saha , Sanka Rasnayaka , Lucy Amanda Marshall

Modern machine learning increasingly leverages the insight that high-dimensional data often lie near low-dimensional, non-linear manifolds, an idea known as the manifold hypothesis. By explicitly modeling the geometric structure of data…

Machine Learning · Computer Science 2026-03-02 Willem Diepeveen , Deanna Needell

Constrained by the limitations of learning toolkits engineered for other applications, such as those in image processing, many mesh-based learning algorithms employ data flows that would be atypical from the perspective of conventional…

Graphics · Computer Science 2021-04-28 Dmitriy Smirnov , Justin Solomon

We introduce a novel gradient descent algorithm extending the well-known Gradient Sampling methodology to the class of stratifiably smooth objective functions, which are defined as locally Lipschitz functions that are smooth on some regular…

Computational Geometry · Computer Science 2021-09-06 Jacob Leygonie , Mathieu Carrière , Théo Lacombe , Steve Oudot