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Controllable molecular graph generation is essential for material and drug discovery, where generated molecules must satisfy diverse property constraints. While recent advances in graph diffusion models have improved generation quality,…

Machine Learning · Computer Science 2025-09-30 Anjie Qiao , Zhen Wang , Chuan Chen , DeFu Lian , Enhong Chen

Spreading processes play an increasingly important role in modeling for diffusion networks, information propagation, marketing and opinion setting. We address the problem of learning of a spreading model such that the predictions generated…

Social and Information Networks · Computer Science 2021-07-27 Mateusz Wilinski , Andrey Y. Lokhov

Accurate epidemic forecasting is crucial for effective disease control and prevention. Traditional compartmental models often struggle to estimate temporally and spatially varying epidemiological parameters, while deep learning models…

Machine Learning · Computer Science 2025-04-08 Shuai Han , Lukas Stelz , Thomas R. Sokolowski , Kai Zhou , Horst Stöcker

Incorporating atomistic and molecular information into models of cellular behaviour is challenging because of a vast separation of spatial and temporal scales between processes happening at the atomic and cellular levels. Multiscale or…

Computational Physics · Physics 2019-08-28 Radek Erban

In an increasingly interconnected world, a key scientific challenge is to examine mechanisms that lead to the widespread propagation of contagions, such as misinformation and pathogens, and identify risk factors that can trigger large-scale…

Social and Information Networks · Computer Science 2024-09-27 Mansi Sood , Hejin Gu , Rashad Eletreby , Swarun Kumar , Chai Wah Wu , Osman Yagan

The use of network theory to model disease propagation on populations introduces important elements of reality to the classical epidemiological models. The use of random geometric graphs (RGG) is one of such network models that allows for…

Physics and Society · Physics 2016-12-21 Ernesto Estrada , Sandro Meloni , Matthew Sheerin , Yamir Moreno

After coarse-graining a complex system, the dynamics of its macro-state may exhibit more pronounced causal effects than those of its micro-state. This phenomenon, known as causal emergence, is quantified by the indicator of effective…

Information Theory · Computer Science 2025-02-13 Kaiwei Liu , Bing Yuan , Jiang Zhang

Can complex engineered and biological networks be coarse-grained into smaller and more understandable versions in which each node represents an entire pattern in the original network? To address this, we define coarse-graining units (CGU)…

Molecular Networks · Quantitative Biology 2009-11-10 Shalev Itzkovitz , Reuven Levitt , Nadav Kashtan , Ron Milo , Michael Itzkovitz , Uri Alon

Recent research on social contagion processes has revealed the limitations of traditional networks, which capture only pairwise relationships, to characterize complex multiparty relationships and group influences properly. Social contagion…

Social and Information Networks · Computer Science 2024-08-19 Lidan Liang , Shaoxuan Cui , Fangzhou Liu

Using an information theoretic point of view, we investigate how a dynamics acting on a network can be coarse grained through the use of graph partitions. Specifically, we are interested in how aggregating the state space of a Markov…

Physics and Society · Physics 2017-11-07 Mauro Faccin , Michael T. Schaub , Jean-Charles Delvenne

This tutorial provides a complete and homogeneous account of the latest advances in fine- and coarse-grained dynamic information-flow control (IFC) security. Since the 70s, the programming language and the operating system communities have…

Programming Languages · Computer Science 2022-08-30 Marco Vassena , Alejandro Russo , Deepak Garg , Vineet Rajani , Deian Stefan

Current approaches for modeling propagation in networks (e.g., spread of disease) are unable to adequately capture temporal properties of the data such as order and duration of evolving connections or dynamic likelihoods of propagation…

Social and Information Networks · Computer Science 2022-03-29 Aparajita Haldar , Shuang Wang , Gunduz Demirci , Joe Oakley , Hakan Ferhatosmanoglu

Models of contagion dynamics, originally developed for infectious diseases, have proven relevant to the study of information, news, and political opinions in online social systems. Modelling diffusion processes and predicting viral…

Physics and Society · Physics 2019-06-19 Weihua Li , Skyler J. Cranmer , Zhiming Zheng , Peter J. Mucha

Understanding how complex behaviors, opinions, and innovations spread in online social networks remains a central challenge in computational social science. Existing models of complex contagion typically rely on stylized threshold…

Social and Information Networks · Computer Science 2026-03-20 Saurabh Sharma , Ambuj Singh

The metapopulation framework is adopted in a wide array of disciplines to describe systems of well separated yet connected subpopulations. The subgroups or patches are often represented as nodes in a network whose links represent the…

Physics and Society · Physics 2013-03-27 Suyu Liu , Andrea Baronchelli , Nicola Perra

The spread of traffic jams in urban networks has long been viewed as a complex spatio-temporal phenomenon that often requires computationally intensive microscopic models for analysis purposes. In this study, we present a framework to…

Coarse-graining has become an area of tremendous importance within many different research fields. For molecular simulation, coarse-graining bears the promise of finding simplified models such that long-time simulations of large-scale…

Chemical Physics · Physics 2019-09-04 Feliks Nüske , Lorenzo Boninsegna , Cecilia Clementi

One important task in the study of information cascade is to predict the future recipients of a message given its past spreading trajectory. While the network structure serves as the backbone of the spreading, an accurate prediction can…

Social and Information Networks · Computer Science 2022-03-18 Yansong Wang , Xiaomeng Wang , Radosław Michalski , Yijun Ran , Tao Jia

In many systems we can describe emergent macroscopic behaviors, quantitatively, using models that are much simpler than the underlying microscopic interactions; we understand the success of this simplification through the renormalization…

Biological Physics · Physics 2019-01-01 Leenoy Meshulam , Jeffrey L. Gauthier , Carlos D. Brody , David W. Tank , William Bialek

The data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale problems. The present paper offers a…

Computational Physics · Physics 2021-02-10 Sebastian Kaltenbach , Phaedon-Stelios Koutsourelakis