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Can we train a 3D molecule generator using data from dense regions to generate samples in sparse regions? This challenge can be framed as an out-of-distribution (OOD) generation problem. While prior research on OOD generation predominantly…

Machine Learning · Computer Science 2026-03-03 Haokai Hong , Wanyu Lin , Ming Yang , Kay Chen Tan

Realistic human geometry generation is an important yet challenging task, requiring both the preservation of fine clothing details and the accurate modeling of clothing-body interactions. To tackle this challenge, we build upon Geometry…

Computer Vision and Pattern Recognition · Computer Science 2026-05-01 Xiangjun Tang , Biao Zhang , Peter Wonka

We introduce a regression model for data on non-linear manifolds. The model describes the relation between a set of manifold valued observations, such as shapes of anatomical objects, and Euclidean explanatory variables. The approach is…

Other Computer Science · Computer Science 2017-03-02 Line Kühnel , Stefan Sommer

Denoising diffusion models have shown great potential in multiple research areas. Existing diffusion-based generative methods on de novo 3D molecule generation face two major challenges. Since majority heavy atoms in molecules allow…

Machine Learning · Computer Science 2024-04-23 Can Xu , Haosen Wang , Weigang Wang , Pengfei Zheng , Hongyang Chen

Interesting data often concentrate on low dimensional smooth manifolds inside a high dimensional ambient space. Random projections are a simple, powerful tool for dimensionality reduction of such data. Previous works have studied bounds on…

Machine Learning · Statistics 2016-09-13 Subhaneil Lahiri , Peiran Gao , Surya Ganguli

A quantization scheme based on the extension of phase space with application of constrained quantization technic is considered. The obtained method is similar to the geometric quantization. For constrained systems the problem of scalar…

High Energy Physics - Theory · Physics 2009-10-30 George Jorjadze

Statistical model checking avoids the exponential growth of states associated with probabilistic model checking by estimating properties from multiple executions of a system and by giving results within confidence bounds. Rare properties…

Performance · Computer Science 2012-01-26 Cyrille Jégourel , Axel Legay , Sean Sedwards

We investigate the geometrical structure of probabilistic generative dimensionality reduction models using the tools of Riemannian geometry. We explicitly define a distribution over the natural metric given by the models. We provide the…

Machine Learning · Statistics 2014-12-01 Alessandra Tosi , Søren Hauberg , Alfredo Vellido , Neil D. Lawrence

The Euclidean space notion of convex sets (and functions) generalizes to Riemannian manifolds in a natural sense and is called geodesic convexity. Extensively studied computational problems such as convex optimization and sampling in convex…

Optimization and Control · Mathematics 2020-02-10 Navin Goyal , Abhishek Shetty

Effectively designing molecular geometries is essential to advancing pharmaceutical innovations, a domain, which has experienced great attention through the success of generative models and, in particular, diffusion models. However, current…

Biomolecules · Quantitative Biology 2025-01-07 Sirine Ayadi , Leon Hetzel , Johanna Sommer , Fabian Theis , Stephan Günnemann

While the manifold hypothesis is widely adopted in modern machine learning, complex data is often better modeled as stratified spaces -- unions of manifolds (strata) of varying dimensions. Stratified learning is challenging due to varying…

Machine Learning · Statistics 2026-04-14 Randy Martinez , Rong Tang , Lizhen Lin

Incorporating domain knowledge into the modeling process is an effective way to improve learning accuracy. However, as it is provided by humans, domain knowledge can only be specified with some degree of uncertainty. We propose to…

Machine Learning · Computer Science 2012-05-14 Yi Mao , Guy Lebanon

Even in low dimensions, sampling from multi-modal distributions is challenging. We provide the first sampling algorithm for a broad class of distributions -- including all Gaussian mixtures -- with a query complexity that is polynomial in…

Computation · Statistics 2025-10-24 Adrien Vacher , Omar Chehab , Anna Korba

The shape of an object is an important characteristic for many vision problems such as segmentation, detection and tracking. Being independent of appearance, it is possible to generalize to a large range of objects from only small amounts…

Machine Learning · Statistics 2018-12-14 Alessandro Di Martino , Erik Bodin , Carl Henrik Ek , Neill D. F. Campbell

We discuss a method of parameter reduction in complex models known as the Manifold Boundary Approximation Method (MBAM). This approach, based on a geometric interpretation of statistics, maps the model reduction problem to a geometric…

Data Analysis, Statistics and Probability · Physics 2016-05-30 Mark K. Transtrum

Likelihood-based, or explicit, deep generative models use neural networks to construct flexible high-dimensional densities. This formulation directly contradicts the manifold hypothesis, which states that observed data lies on a…

Machine Learning · Statistics 2022-11-30 Gabriel Loaiza-Ganem , Brendan Leigh Ross , Jesse C. Cresswell , Anthony L. Caterini

Sampling is an important tool for estimating large, complex sums and integrals over high dimensional spaces. For instance, important sampling has been used as an alternative to exact methods for inference in belief networks. Ideally, we…

Artificial Intelligence · Computer Science 2013-01-18 Luis E. Ortiz , Leslie Pack Kaelbling

Denoising diffusions sample from a probability distribution $\mu$ in $\mathbb{R}^d$ by constructing a stochastic process $({\hat{\boldsymbol x}}_t:t\ge 0)$ in $\mathbb{R}^d$ such that ${\hat{\boldsymbol x}}_0$ is easy to sample, but the…

Machine Learning · Statistics 2026-04-09 Andrea Montanari , Viet Vu

Curse of Dimensionality is an unavoidable challenge in statistical probability models, yet diffusion models seem to overcome this limitation, achieving impressive results in high-dimensional data generation. Diffusion models assume that…

Machine Learning · Statistics 2025-10-01 Zhenxin Zheng , Zhenjie Zheng

Systems Biology is a fundamental field and paradigm that introduces a new era in Biology. The crux of its functionality and usefulness relies on metabolic networks that model the reactions occurring inside an organism and provide the means…

Quantitative Methods · Quantitative Biology 2022-06-03 Apostolos Chalkis , Vissarion Fisikopoulos , Elias Tsigaridas , Haris Zafeiropoulos
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