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In this work, we investigate a novel training procedure to learn a generative model as the transition operator of a Markov chain, such that, when applied repeatedly on an unstructured random noise sample, it will denoise it into a sample…

Machine Learning · Statistics 2017-03-22 Florian Bordes , Sina Honari , Pascal Vincent

Learning from Demonstrations, the field that proposes to learn robot behavior models from data, is gaining popularity with the emergence of deep generative models. Although the problem has been studied for years under names such as…

Deep generative models of molecules have grown immensely in popularity, trained on relevant datasets, these models are used to search through chemical space. The downstream utility of generative models for the inverse design of novel…

Machine Learning · Computer Science 2023-05-11 Daniel Flam-Shepherd , Kevin Zhu , Alán Aspuru-Guzik

We demonstrate a machine learning based approach which can learn the time-dependent electronic excitation dynamics of small molecules subjected to ion irradiation. Ensembles of recurrent neural networks are trained on data generated by…

Chemical Physics · Physics 2024-09-24 Ethan P. Shapera , Cheng-Wei Lee

Trajectory generation has recently drawn growing interest in privacy-preserving urban mobility studies and location-based service applications. Although many studies have used deep learning or generative AI methods to model trajectories and…

Machine Learning · Computer Science 2026-03-25 Yuanbo Tang , Yan Tang , Zixuan Zhang , Zihui Zhao , Yang Li

Diffusion models have established themselves as state-of-the-art generative models across various data modalities, including images and videos, due to their ability to accurately approximate complex data distributions. Unlike traditional…

Machine Learning · Computer Science 2025-10-23 Daniel Wesego

The depth of networks plays a crucial role in the effectiveness of deep learning. However, the memory requirement for backpropagation scales linearly with the number of layers, which leads to memory bottlenecks during training. Moreover,…

Numerical Analysis · Mathematics 2025-02-20 Sofya Maslovskaya , Sina Ober-Blöbaum , Christian Offen , Pranav Singh , Boris Wembe

Humans excel at discovering regular structures from limited samples and applying inferred rules to novel settings. We investigate whether modern generative models can similarly learn underlying rules from finite samples and perform…

Machine Learning · Computer Science 2024-11-13 Binxu Wang , Jiaqi Shang , Haim Sompolinsky

Accurate modeling of robot dynamics is essential for model-based control, yet remains challenging under distributional shifts and real-time constraints. In this work, we formulate system identification as an in-context meta-learning problem…

Machine Learning · Computer Science 2026-04-21 Angelo Moroncelli , Matteo Rufolo , Gunes Cagin Aydin , Asad Ali Shahid , Loris Roveda

Autoregressive models enable tractable sampling from learned probability distributions, but their performance critically depends on the variable ordering used in the factorization via complexities of the resulting conditional distributions.…

Machine Learning · Statistics 2026-03-04 Shiba Biswal , Marc Vuffray , Andrey Y. Lokhov

By framing reinforcement learning as a sequence modeling problem, recent work has enabled the use of generative models, such as diffusion models, for planning. While these models are effective in predicting long-horizon state trajectories…

Although deep learning has achieved appealing results on several machine learning tasks, most of the models are deterministic at inference, limiting their application to single-modal settings. We propose a novel general-purpose framework…

Machine Learning · Computer Science 2020-10-12 Sameera Ramasinghe , Kanchana Ranasinghe , Salman Khan , Nick Barnes , Stephen Gould

Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has focused mainly on generating SMILES strings instead of molecular graphs. Although current graph…

Quantitative Methods · Quantitative Biology 2018-04-24 Yibo Li , Liangren Zhang , Zhenming Liu

Score-based generative models have demonstrated significant practical success in data-generating tasks. The models establish a diffusion process that perturbs the ground truth data to Gaussian noise and then learn the reverse process to…

Machine Learning · Computer Science 2024-05-24 Ziqing Wen , Xiaoge Deng , Ping Luo , Tao Sun , Dongsheng Li

Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse…

Computational Physics · Physics 2023-10-10 Zihan Zhou , Ruiying Liu , Chaolong Ying , Ruimao Zhang , Tianshu Yu

Autoregressive speech synthesis often adopts a left-to-right order, yet generation order is a modelling choice. We investigate decoding order through masked diffusion framework, which progressively unmasks positions and allows arbitrary…

Sound · Computer Science 2026-01-14 Minghui Zhao , Anton Ragni

Multiple model reduction techniques have been proposed to tackle linear and non linear problems. Intrusive model order reduction techniques exhibit high accuracy levels, however, they are rarely used as a standalone industrial tool, because…

Computational Engineering, Finance, and Science · Computer Science 2025-04-10 Mikhael Tannous , Chady Ghnatios , Eivind Fonn , Trond Kvamsdal , Francisco Chinesta

Past work on story generation has demonstrated the usefulness of conditioning on a generation plan to generate coherent stories. However, these approaches have used heuristics or off-the-shelf models to first tag training stories with the…

Computation and Language · Computer Science 2020-10-08 Harsh Jhamtani , Taylor Berg-Kirkpatrick

Human-motion generation is a long-standing challenging task due to the requirement of accurately modeling complex and diverse dynamic patterns. Most existing methods adopt sequence models such as RNN to directly model transitions in the…

Computer Vision and Pattern Recognition · Computer Science 2019-12-24 Zhenyi Wang , Ping Yu , Yang Zhao , Ruiyi Zhang , Yufan Zhou , Junsong Yuan , Changyou Chen

Implicit generative models have the capability to learn arbitrary complex data distributions. On the downside, training requires telling apart real data from artificially-generated ones using adversarial discriminators, leading to unstable…

Machine Learning · Computer Science 2024-02-27 José Manuel de Frutos , Pablo M. Olmos , Manuel A. Vázquez , Joaquín Míguez
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