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Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present…

Biomolecules · Quantitative Biology 2024-03-05 Jeff Guo , Philippe Schwaller

Generative machine learning models offer a powerful framework for therapeutic design by efficiently exploring large spaces of biological sequences enriched for desirable properties. Unlike supervised learning methods, which require both…

Deep generative models are a class of techniques that train deep neural networks to model the distribution of training samples. Research has fragmented into various interconnected approaches, each of which make trade-offs including…

Machine Learning · Computer Science 2022-03-29 Sam Bond-Taylor , Adam Leach , Yang Long , Chris G. Willcocks

Over the past year, the emergence of transfer learning with large-scale language models (LM) has led to dramatic performance improvements across a broad range of natural language understanding tasks. However, the size and memory footprint…

Computation and Language · Computer Science 2020-02-04 Luke Melas-Kyriazi , George Han , Celine Liang

We introduce Equilibrium Matching (EqM), a generative modeling framework built from an equilibrium dynamics perspective. EqM discards the non-equilibrium, time-conditional dynamics in traditional diffusion and flow-based generative models…

Machine Learning · Computer Science 2025-10-14 Runqian Wang , Yilun Du

One major obstacle towards AI is the poor ability of models to solve new problems quicker, and without forgetting previously acquired knowledge. To better understand this issue, we study the problem of continual learning, where the model…

Machine Learning · Computer Science 2022-09-14 David Lopez-Paz , Marc'Aurelio Ranzato

Energy-Based Models (EBMs) allow for extremely flexible specifications of probability distributions. However, they do not provide a mechanism for obtaining exact samples from these distributions. Monte Carlo techniques can aid us in…

Machine Learning · Computer Science 2021-12-13 Bryan Eikema , Germán Kruszewski , Hady Elsahar , Marc Dymetman

This paper investigates energy guidance in generative modeling, where the target distribution is defined as $q(\mathbf x) \propto p(\mathbf x)\exp(-\beta \mathcal E(\mathbf x))$, with $p(\mathbf x)$ being the data distribution and $\mathcal…

Machine Learning · Computer Science 2025-03-10 Shiyuan Zhang , Weitong Zhang , Quanquan Gu

How should future neural reasoning systems implement extended computation? Recursive Reasoning Models (RRMs) offer a promising alternative to autoregressive sequence extension by performing iterative latent-state refinement with shared…

Artificial Intelligence · Computer Science 2026-05-21 Junyeob Baek , Mingyu Jo , Minsu Kim , Mengye Ren , Yoshua Bengio , Sungjin Ahn

We study estimation and inference using data collected by reinforcement learning (RL) algorithms. These algorithms adaptively experiment by interacting with individual units over multiple stages, updating their strategies based on past…

Machine Learning · Statistics 2025-10-06 Vasilis Syrgkanis , Ruohan Zhan

Energy-based models (EBMs) exhibit a variety of desirable properties in predictive tasks, such as generality, simplicity and compositionality. However, training EBMs on high-dimensional datasets remains unstable and expensive. In this…

Computer Vision and Pattern Recognition · Computer Science 2023-03-09 Xiulong Yang , Shihao Ji

With the rapidly growing model complexity and data volume, training deep generative models (DGMs) for better performance has becoming an increasingly more important challenge. Previous research on this problem has mainly focused on…

Machine Learning · Computer Science 2021-12-08 Yufan Zhou , Chunyuan Li , Changyou Chen , Jinhui Xu

This paper proposes StrEBM, a structured latent energy-based model for source-wise structured representation learning. The framework is motivated by a broader goal of promoting identifiable and decoupled latent organization by assigning…

Machine Learning · Statistics 2026-04-21 Yuan-Hao Wei

We introduce Autoregressive Diffusion Models (ARDMs), a model class encompassing and generalizing order-agnostic autoregressive models (Uria et al., 2014) and absorbing discrete diffusion (Austin et al., 2021), which we show are special…

Machine Learning · Computer Science 2022-02-03 Emiel Hoogeboom , Alexey A. Gritsenko , Jasmijn Bastings , Ben Poole , Rianne van den Berg , Tim Salimans

Graph neural networks (GNNs) integrate deep architectures and topological structure modeling in an effective way. However, the performance of existing GNNs would decrease significantly when they stack many layers, because of the…

Machine Learning · Computer Science 2021-07-07 Kaixiong Zhou , Xiao Huang , Daochen Zha , Rui Chen , Li Li , Soo-Hyun Choi , Xia Hu

Deep directed generative models have attracted much attention recently due to their expressive representation power and the ability of ancestral sampling. One major difficulty of learning directed models with many latent variables is the…

Machine Learning · Computer Science 2015-06-16 Siqi Nie , Qiang Ji

Distribution Matching Distillation (DMD) facilitates efficient inference by distilling multi-step diffusion models into few-step variants. Concurrently, Reinforcement Learning (RL) has emerged as a vital tool for aligning generative models…

Computer Vision and Pattern Recognition · Computer Science 2026-03-26 Dengyang Jiang , Dongyang Liu , Zanyi Wang , Qilong Wu , Liuzhuozheng Li , Hengzhuang Li , Xin Jin , David Liu , Changsheng Lu , Zhen Li , Bo Zhang , Mengmeng Wang , Steven Hoi , Peng Gao , Harry Yang

Recent studies indicate that the denoising process in deep generative diffusion models implicitly learns and memorizes semantic information from the data distribution. These findings suggest that capturing more complex data distributions…

Computer Vision and Pattern Recognition · Computer Science 2025-02-13 Yi Tang , Peng Sun , Zhenglin Cheng , Tao Lin

Multiple generalized additive models (GAMs) are a type of distributional regression wherein parameters of probability distributions depend on predictors through smooth functions, with selection of the degree of smoothness via $L_2$…

Machine Learning · Statistics 2018-09-26 Yousra El-Bachir , Anthony C. Davison

As a new way of training generative models, Generative Adversarial Nets (GAN) that uses a discriminative model to guide the training of the generative model has enjoyed considerable success in generating real-valued data. However, it has…

Machine Learning · Computer Science 2017-08-28 Lantao Yu , Weinan Zhang , Jun Wang , Yong Yu