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Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

Biomolecules · Quantitative Biology 2024-09-27 Bowen Jing , Hannes Stärk , Tommi Jaakkola , Bonnie Berger

Mobility datasets are fundamental for evaluating algorithms pertaining to geographic information systems and facilitating experimental reproducibility. But privacy implications restrict sharing such datasets, as even aggregated…

Machine Learning · Computer Science 2018-12-03 Vaibhav Kulkarni , Natasa Tagasovska , Thibault Vatter , Benoit Garbinato

Memory units have been widely used to enrich the capabilities of deep networks on capturing long-term dependencies in reasoning and prediction tasks, but little investigation exists on deep generative models (DGMs) which are good at…

Machine Learning · Computer Science 2016-05-31 Chongxuan Li , Jun Zhu , Bo Zhang

Causal representation learning seeks to uncover causal relationships among high-level latent variables from low-level, entangled, and noisy observations. Existing approaches often either rely on deep neural networks, which lack…

Methodology · Statistics 2026-03-27 Wenjin Zhang , Yixin Wang , Yuqi Gu

Prediction of human motions is key for safe navigation of autonomous robots among humans. In cluttered environments, several motion hypotheses may exist for a pedestrian, due to its interactions with the environment and other pedestrians.…

Robotics · Computer Science 2020-11-17 Bruno Brito , Hai Zhu , Wei Pan , Javier Alonso-Mora

Deep probabilistic time series forecasting models have become an integral part of machine learning. While several powerful generative models have been proposed, we provide evidence that their associated inference models are oftentimes too…

Machine Learning · Computer Science 2020-12-07 Chen Qiu , Stephan Mandt , Maja Rudolph

Given a set of $K$ probability densities, we consider the multimarginal generative modeling problem of learning a joint distribution that recovers these densities as marginals. The structure of this joint distribution should identify…

Machine Learning · Computer Science 2023-10-06 Michael S. Albergo , Nicholas M. Boffi , Michael Lindsey , Eric Vanden-Eijnden

Pedestrian trajectory prediction is challenging due to its uncertain and multimodal nature. While generative adversarial networks can learn a distribution over future trajectories, they tend to predict out-of-distribution samples when the…

Computer Vision and Pattern Recognition · Computer Science 2021-08-23 Patrick Dendorfer , Sven Elflein , Laura Leal-Taixé

A generative modeling framework is proposed that combines diffusion models and manifold learning to efficiently sample data densities on manifolds. The approach utilizes Diffusion Maps to uncover possible low-dimensional underlying (latent)…

Machine Learning · Computer Science 2025-04-22 Dimitris G. Giovanis , Ellis Crabtree , Roger G. Ghanem , Ioannis G. Kevrekidis

Accurately predicting travel mode choice is essential for effective transportation planning, yet traditional statistical and machine learning models are constrained by rigid assumptions, limited contextual reasoning, and reduced…

Artificial Intelligence · Computer Science 2025-08-26 Yiming Xu , Junfeng Jiao

A multi-modal framework to generate user intention distributions when operating a mobile vehicle is proposed in this work. The model learns from past observed trajectories and leverages traversability information derived from the visual…

Robotics · Computer Science 2022-03-17 Kavindie Katuwandeniya , Stefan H. Kiss , Lei Shi , Jaime Valls Miro

Estimation of origin-destination (OD) demand plays a key role in successful transportation studies. In this paper, we consider the estimation of time-varying day-to-day OD flows given data on traffic volumes in a transportation network for…

This research foregrounds general practices in travel demand research, emphasizing the need to change our ways. A critical barrier preventing travel demand literature from effectively informing policy is the volume of publications without…

Machine Learning · Computer Science 2024-07-16 Juan D. Caicedo , Carlos Guirado , Marta C. González , Joan L. Walker

Accurately forecasting bus travel time and passenger occupancy with uncertainty is essential for both travelers and transit agencies/operators. However, existing approaches to forecasting bus travel time and passenger occupancy mainly rely…

Applications · Statistics 2024-12-12 Xiaoxu Chen , Zhanhong Cheng , Alexandra M. Schmidt , Lijun Sun

Using a deep generative machine learning approach, we synthesise human activity participations and scheduling; i.e. the choices of what activities to participate in and when. Activity schedules are a core component of many applied…

Machine Learning · Computer Science 2025-10-03 Fred Shone , Tim Hillel

Flight diversions are rare but high-impact events in aviation, making their reliable prediction vital for both safety and operational efficiency. However, their scarcity in historical records impedes the training of machine learning models…

Machine Learning · Computer Science 2026-04-23 Karim Aly , Alexei Sharpanskykh , Jacco Hoekstra

Accurate and reliable prediction of individual travel mode choices is crucial for developing multi-mode urban transportation systems, conducting transportation planning and formulating traffic demand management strategies. Traditional…

Econometrics · Economics 2023-10-24 Li Tang , Chuanli Tang , Qi Fu

Mobile device location data (MDLD) contains abundant travel behavior information to support travel demand analysis. Compared to traditional travel surveys, MDLD has larger spatiotemporal coverage of population and its mobility. However,…

Computers and Society · Computer Science 2021-08-31 Mofeng Yang , Yixuan Pan , Aref Darzi , Sepehr Ghader , Chenfeng Xiong , Lei Zhang

High-dimensional linear and nonlinear models have been extensively used to identify associations between response and explanatory variables. The variable selection problem is commonly of interest in the presence of massive and complex data.…

Methodology · Statistics 2017-08-10 Vitara Pungpapong , Min Zhang , Dabao Zhang

Passenger clustering based on travel records is essential for transportation operators. However, existing methods cannot easily cluster the passengers due to the hierarchical structure of the passenger trip information, namely: each…

Machine Learning · Statistics 2023-06-27 Ziyue Li , Hao Yan , Chen Zhang , Andi Wang , Wolfgang Ketter , Lijun Sun , Fugee Tsung