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Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Quantitative Methods · Quantitative Biology 2020-11-17 Matthew Ragoza , Tomohide Masuda , David Ryan Koes

A key property of neural networks (both biological and artificial) is how they learn to represent and manipulate input information in order to solve a task. Different types of representations may be suited to different types of tasks,…

Machine Learning · Computer Science 2023-07-18 Ryan Pyle , Sebastian Musslick , Jonathan D. Cohen , Ankit B. Patel

Steerable convolutional neural networks (CNNs) provide a general framework for building neural networks equivariant to translations and transformations of an origin-preserving group $G$, such as reflections and rotations. They rely on…

Machine Learning · Computer Science 2023-10-30 Maksim Zhdanov , Nico Hoffmann , Gabriele Cesa

Leveraging on the underlying low-dimensional structure of data, low-rank and sparse modeling approaches have achieved great success in a wide range of applications. However, in many applications the data can display structures beyond simply…

Machine Learning · Computer Science 2019-12-04 Zhao Kang , Xiao Lu , Yiwei Lu , Chong Peng , Zenglin Xu

Motivated by the growing interest in representation learning approaches that uncover the latent structure of high-dimensional data, this work proposes new algorithms for reconstruction-based manifold learning within Reproducing-Kernel…

Machine Learning · Computer Science 2026-05-07 Enrique Feito-Casares , Francisco M. Melgarejo-Meseguer , José-Luis Rojo-Álvarez

We propose a manifold matching approach to generative models which includes a distribution generator (or data generator) and a metric generator. In our framework, we view the real data set as some manifold embedded in a high-dimensional…

Computer Vision and Pattern Recognition · Computer Science 2021-08-30 Mengyu Dai , Haibin Hang

Neural networks have greatly boosted performance in computer vision by learning powerful representations of input data. The drawback of end-to-end training for maximal overall performance are black-box models whose hidden representations…

Computer Vision and Pattern Recognition · Computer Science 2020-04-29 Patrick Esser , Robin Rombach , Björn Ommer

After learning a concept, humans are also able to continually generalize their learned concepts to new domains by observing only a few labeled instances without any interference with the past learned knowledge. In contrast, learning…

Machine Learning · Computer Science 2019-09-10 Mohammad Rostami , Soheil Kolouri , James McClelland , Praveen Pilly

In designing generative models, it is commonly believed that in order to learn useful latent structure, we face a fundamental tension between expressivity and structure. In this paper we challenge this view by proposing a new approach to…

Machine Learning · Statistics 2026-04-03 Alex Markham , Isaac Hirsch , Jeri A. Chang , Liam Solus , Bryon Aragam

Real-world information networks are increasingly occurring across various disciplines including online social networks and citation networks. These network data are generally characterized by sparseness, nonlinearity and heterogeneity…

Machine Learning · Computer Science 2021-09-17 Amina Amara , Mohamed Ali Hadj Taieb , Mohamed Ben Aouicha

Gaussian Processes (GPs) are known to provide accurate predictions and uncertainty estimates even with small amounts of labeled data by capturing similarity between data points through their kernel function. However traditional GP kernels…

Machine Learning · Computer Science 2021-11-16 Ankur Mallick , Chaitanya Dwivedi , Bhavya Kailkhura , Gauri Joshi , T. Yong-Jin Han

Generative design refers to computational design methods that can automatically conduct design exploration under constraints defined by designers. Among many approaches, topology optimization-based generative designs aim to explore diverse…

Computer Vision and Pattern Recognition · Computer Science 2022-10-04 Seowoo Jang , Soyoung Yoo , Namwoo Kang

Explaining deep learning models in a way that humans can easily understand is essential for responsible artificial intelligence applications. Attribution methods constitute an important area of explainable deep learning. The attribution…

Computer Vision and Pattern Recognition · Computer Science 2025-01-22 Michal Byra , Henrik Skibbe

The recent success of implicit neural scene representations has presented a viable new method for how we capture and store 3D scenes. Unlike conventional 3D representations, such as point clouds, which explicitly store scene properties in…

Computer Vision and Pattern Recognition · Computer Science 2021-01-19 Amit Kohli , Vincent Sitzmann , Gordon Wetzstein

Autoencoders exhibit impressive abilities to embed the data manifold into a low-dimensional latent space, making them a staple of representation learning methods. However, without explicit supervision, which is often unavailable, the…

Machine Learning · Computer Science 2023-01-12 Felix Leeb , Stefan Bauer , Michel Besserve , Bernhard Schölkopf

Brain encoding and decoding aims to understand the relationship between external stimuli and brain activities, and is a fundamental problem in neuroscience. In this article, we study latent embedding alignment for brain encoding and…

Methodology · Statistics 2026-03-24 Shuoxun Xu , Zhanhao Yan , Lexin Li

Large-scale multi-relational embedding refers to the task of learning the latent representations for entities and relations in large knowledge graphs. An effective and scalable solution for this problem is crucial for the true success of…

Machine Learning · Computer Science 2017-07-07 Hanxiao Liu , Yuexin Wu , Yiming Yang

Generative modeling has recently shown great promise in computer vision, but it has mostly focused on synthesizing visually realistic images. In this paper, motivated by multi-task learning of shareable feature representations, we consider…

Computer Vision and Pattern Recognition · Computer Science 2021-06-28 Zhipeng Bao , Martial Hebert , Yu-Xiong Wang

Neuroimaging data, particularly from techniques like MRI or PET, offer rich but complex information about brain structure and activity. To manage this complexity, latent representation models - such as Autoencoders, Generative Adversarial…

Computer Vision and Pattern Recognition · Computer Science 2024-12-31 C. Vázquez-García , F. J. Martínez-Murcia , F. Segovia Román , Juan M. Górriz

Self-supervised learning has become an increasingly important paradigm in the domain of machine intelligence. Furthermore, evidence for self-supervised adaptation, such as contrastive formulations, has emerged in recent computational…

Neural and Evolutionary Computing · Computer Science 2025-03-31 Alexander Ororbia , Karl Friston , Rajesh P. N. Rao