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Drug discovery aims to find novel compounds with specified chemical property profiles. In terms of generative modeling, the goal is to learn to sample molecules in the intersection of multiple property constraints. This task becomes…

Machine Learning · Computer Science 2020-07-06 Wengong Jin , Regina Barzilay , Tommi Jaakkola

From large language models to multi-modal agents, Generative Artificial Intelligence (AI) now underpins state-of-the-art systems. Despite their varied architectures, many share a common foundation in probabilistic latent variable models…

Machine Learning · Computer Science 2025-08-26 Tianhua Chen

Complex data usually results from the interaction of objects produced by different generating mechanisms. Here we introduce a universal, unsupervised and parameter-free model-oriented approach, based upon the seminal concept of algorithmic…

Artificial Intelligence · Computer Science 2018-09-14 Hector Zenil , Narsis A. Kiani , Allan A. Zea , Jesper Tegnér

A generative recurrent neural network is quickly trained in an unsupervised manner to model popular reinforcement learning environments through compressed spatio-temporal representations. The world model's extracted features are fed into…

Machine Learning · Computer Science 2018-09-07 David Ha , Jürgen Schmidhuber

Generative models aim to learn the distribution of observed data by generating new instances. With the advent of neural networks, deep generative models, including variational autoencoders (VAEs), generative adversarial networks (GANs), and…

Computer Vision and Pattern Recognition · Computer Science 2023-08-29 Zifan Shi , Sida Peng , Yinghao Xu , Andreas Geiger , Yiyi Liao , Yujun Shen

Generative control policies have recently unlocked major progress in robotics. These methods produce action sequences via diffusion or flow matching, with training data provided by demonstrations. But existing methods come with two key…

Robotics · Computer Science 2026-03-09 Vince Kurtz , Joel W. Burdick

Generative models are typically trained on grid-like data such as images. As a result, the size of these models usually scales directly with the underlying grid resolution. In this paper, we abandon discretized grids and instead…

Machine Learning · Computer Science 2022-02-18 Emilien Dupont , Yee Whye Teh , Arnaud Doucet

We consider the problem of training generative models with deep neural networks as generators, i.e. to map latent codes to data points. Whereas the dominant paradigm combines simple priors over codes with complex deterministic models, we…

Machine Learning · Computer Science 2018-01-09 Yannic Kilcher , Aurelien Lucchi , Thomas Hofmann

Diffusion models have emerged as a powerful new family of deep generative models with record-breaking performance in many applications, including image synthesis, video generation, and molecule design. In this survey, we provide an overview…

Machine Learning · Computer Science 2025-09-30 Ling Yang , Zhilong Zhang , Yang Song , Shenda Hong , Runsheng Xu , Yue Zhao , Wentao Zhang , Bin Cui , Ming-Hsuan Yang

Modern recommender systems lie at the heart of complex ecosystems that couple the behavior of users, content providers, advertisers, and other actors. Despite this, the focus of the majority of recommender research -- and most practical…

Artificial Intelligence · Computer Science 2023-09-25 Craig Boutilier , Martin Mladenov , Guy Tennenholtz

Generative AI (GenAI) has revolutionized data-driven modeling by enabling the synthesis of high-dimensional data across various applications, including image generation, language modeling, biomedical signal processing, and anomaly…

Machine Learning · Computer Science 2025-09-09 Yao Xie , Xiuyuan Cheng

Recent deep generative models are able to provide photo-realistic images as well as visual or textual content embeddings useful to address various tasks of computer vision and natural language processing. Their usefulness is nevertheless…

Machine Learning · Computer Science 2020-01-29 Antoine Plumerault , Hervé Le Borgne , Céline Hudelot

The large majority of inferences drawn in empirical political research follow from model-based associations (e.g. regression). Here, we articulate the benefits of predictive modeling as a complement to this approach. Predictive models aim…

Methodology · Statistics 2016-12-20 Skyler J. Cranmer , Bruce A. Desmarais

Graphs are fundamental data structures which concisely capture the relational structure in many important real-world domains, such as knowledge graphs, physical and social interactions, language, and chemistry. Here we introduce a powerful…

Machine Learning · Computer Science 2018-03-12 Yujia Li , Oriol Vinyals , Chris Dyer , Razvan Pascanu , Peter Battaglia

This paper considers generalized linear models using rule-based features, also referred to as rule ensembles, for regression and probabilistic classification. Rules facilitate model interpretation while also capturing nonlinear dependences…

Machine Learning · Computer Science 2019-06-06 Dennis Wei , Sanjeeb Dash , Tian Gao , Oktay Günlük

Diffusion models, a powerful and universal generative AI technology, have achieved tremendous success in computer vision, audio, reinforcement learning, and computational biology. In these applications, diffusion models provide flexible…

Machine Learning · Computer Science 2024-04-12 Minshuo Chen , Song Mei , Jianqing Fan , Mengdi Wang

Humans have an impressive ability to reason about new concepts and experiences from just a single example. In particular, humans have an ability for one-shot generalization: an ability to encounter a new concept, understand its structure,…

Machine Learning · Statistics 2016-05-26 Danilo Jimenez Rezende , Shakir Mohamed , Ivo Danihelka , Karol Gregor , Daan Wierstra

Generative diffusions are a powerful class of Monte Carlo samplers that leverage bridging Markov processes to approximate complex, high-dimensional distributions, such as those found in image processing and language models. Despite their…

Machine Learning · Statistics 2025-02-20 Zheng Zhao , Ziwei Luo , Jens Sjölund , Thomas B. Schön

Existing approaches for analyzing neural network activations, such as PCA and sparse autoencoders, rely on strong structural assumptions. Generative models offer an alternative: they can uncover structure without such assumptions and act as…

Machine Learning · Computer Science 2026-02-09 Grace Luo , Jiahai Feng , Trevor Darrell , Alec Radford , Jacob Steinhardt

Probabilistic graphical models (PGMs) have become a popular tool for computational analysis of biological data in a variety of domains. But, what exactly are they and how do they work? How can we use PGMs to discover patterns that are…

Quantitative Methods · Quantitative Biology 2010-02-22 Edoardo M Airoldi
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