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Causal and counterfactual reasoning are emerging directions in data science that allow us to reason about hypothetical scenarios. This is particularly useful in fields like environmental and ecological sciences, where interventional data…

Artificial Intelligence · Computer Science 2024-12-06 Rafael Cabañas , Ana D. Maldonado , María Morales , Pedro A. Aguilera , Antonio Salmerón

The analysis of the three-dimensional structure of proteins is an important topic in molecular biochemistry. Structure plays a critical role in defining the function of proteins and is more strongly conserved than amino acid sequence over…

Applications · Statistics 2015-01-19 Abel Rodriguez , Scott C. Schmidler

Non-stationary sequences arise naturally in control, forecasting, and decision-making. The data-generating process shifts at unknown times, and models must detect the change, discard or downweight obsolete evidence, and adapt to new…

Machine Learning · Computer Science 2026-04-21 Carson Dudley , Yutong Bi , Xiaofeng Liu , Samet Oymak

Computational agents support humans in many areas of life and are therefore found in heterogeneous contexts. This means they operate in rapidly changing environments and can be confronted with huge state and action spaces. In order to…

Artificial Intelligence · Computer Science 2023-08-31 Nicole Merkle , Ralf Mikut

A central goal of protein-folding theory is to predict the stochastic dynamics of transition paths --- the rare trajectories that transit between the folded and unfolded ensembles --- using only thermodynamic information, such as a…

Biomolecules · Quantitative Biology 2018-08-09 William M. Jacobs , Eugene I. Shakhnovich

Characterizing structural and dynamic properties of proteins and large macromolecular assemblies is crucial to understand the molecular mechanisms underlying biological functions. In the field of Structural Biology, no single method…

Quantitative Methods · Quantitative Biology 2023-10-04 Samuel Hoff , Maximilian Zinke , Nadia Izadi-Pruneyre , Massimiliano Bonomi

Spatial context is central to understanding health and disease. Yet reference protein interaction networks lack such contextualization, thereby limiting the study of where protein interactions likely occur in the human body and how they may…

Machine Learning · Computer Science 2021-07-20 Michelle M. Li , Marinka Zitnik

Recently described stochastic models of protein evolution have demonstrated that the inclusion of structural information in addition to amino acid sequences leads to a more reliable estimation of evolutionary parameters. We present a…

Populations and Evolution · Quantitative Biology 2020-09-22 Michael Golden , Eduardo García-Portugués , Michael Sørensen , Kanti V. Mardia , Thomas Hamelryck , Jotun Hein

From pathogens and computer viruses to genes and memes, contagion models have found widespread utility across the natural and social sciences. Despite their success and breadth of adoption, the approach and structure of these models remain…

Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural…

Biomolecules · Quantitative Biology 2021-01-26 Stephan Eismann , Raphael J. L. Townshend , Nathaniel Thomas , Milind Jagota , Bowen Jing , Ron O. Dror

Scale independence is a ubiquitous feature of complex systems which implies a highly skewed distribution of resources with no characteristic scale. Research has long focused on why systems as varied as protein networks, evolution and stock…

Physics and Society · Physics 2016-02-08 Laurent Hébert-Dufresne , Antoine Allard , Jean-Gabriel Young , Louis J. Dubé

One of the basic frameworks in science views behavioral products as a process within a dynamic system. The mechanism might be seen as a representation of many instances of centralized control in real time. Many real systems, however,…

Dynamical Systems · Mathematics 2019-08-19 Chulwook Park

In this paper, we learn dynamics models for parametrized families of dynamical systems with varying properties. The dynamics models are formulated as stochastic processes conditioned on a latent context variable which is inferred from…

Machine Learning · Computer Science 2024-10-08 Jan Achterhold , Joerg Stueckler

Beginning with the Bell theorem, cyclic systems of dichotomous random variables have been the object of many foundational findings in quantum mechanics. Here, we ask the question: if one chooses a cyclic system "at random" (uniformly within…

Quantum Physics · Physics 2021-04-14 Ehtibar N. Dzhafarov , Janne V. Kujala , Víctor H. Cervantes

Revealing the functional sites of biological sequences, such as evolutionary conserved, structurally interacting or co-evolving protein sites, is a fundamental, and yet challenging task. Different frameworks and models were developed to…

Quantitative Methods · Quantitative Biology 2019-06-07 Justas Dauparas , Haobo Wang , Avi Swartz , Peter Koo , Mor Nitzan , Sergey Ovchinnikov

With the increasing need of personalised decision making, such as personalised medicine and online recommendations, a growing attention has been paid to the discovery of the context and heterogeneity of causal relationships. Most existing…

Artificial Intelligence · Computer Science 2018-08-21 Saisai Ma , Jiuyong Li , Lin Liu , Thuc Duy Le

Cells adapt their metabolic fluxes in response to changes in the environment. We present a framework for the systematic construction of flux-based graphs derived from organism-wide metabolic networks. Our graphs encode the directionality of…

Molecular Networks · Quantitative Biology 2018-03-29 Mariano Beguerisse-Díaz , Gabriel Bosque , Diego Oyarzún , Jesús Picó , Mauricio Barahona

A stream of conscious experience is extremely contextual; it is impacted by sensory stimuli, drives and emotions, and the web of associations that link, directly or indirectly, the subject of experience to other elements of the individual's…

Neurons and Cognition · Quantitative Biology 2013-10-30 Diederik Aerts , Jan Broekaert , Liane Gabora

Conditions are essential in the statements of biological literature. Without the conditions (e.g., environment, equipment) that were precisely specified, the facts (e.g., observations) in the statements may no longer be valid. One…

Computation and Language · Computer Science 2019-07-02 Tianwen Jiang , Tong Zhao , Bing Qin , Ting Liu , Nitesh V. Chawla , Meng Jiang

To answer a question, language models often need to integrate prior knowledge learned during pretraining and new information presented in context. We hypothesize that models perform this integration in a predictable way across different…

Computation and Language · Computer Science 2024-06-18 Kevin Du , Vésteinn Snæbjarnarson , Niklas Stoehr , Jennifer C. White , Aaron Schein , Ryan Cotterell
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