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How and where proteins interface with one another can ultimately impact the proteins' functions along with a range of other biological processes. As such, precise computational methods for protein interface prediction (PIP) come highly…

Quantitative Methods · Quantitative Biology 2021-10-08 Alex Morehead , Chen Chen , Ada Sedova , Jianlin Cheng

Biomolecular condensates, physically underpinned to a significant extent by liquid-liquid phase separation (LLPS), are now widely recognized by numerous experimental studies to be of fundamental biological, biomedical, and biophysical…

Biomolecules · Quantitative Biology 2022-10-18 Yi-Hsuan Lin , Jonas Wessén , Tanmoy Pal , Suman Das , Hue Sun Chan

Probabilistic inference provides a language for describing how organisms may learn from and adapt to their environment. The computations needed to implement probabilistic inference often require specific representations, akin to having the…

Molecular Networks · Quantitative Biology 2018-06-28 Yarden Katz , Michael Springer , Walter Fontana

Recently deep reinforcement learning has achieved tremendous success in wide ranges of applications. However, it notoriously lacks data-efficiency and interpretability. Data-efficiency is important as interacting with the environment is…

Machine Learning · Computer Science 2021-06-23 Duo Xu , Faramarz Fekri

Linear implication can represent state transitions, but real transition systems operate under temporal, stochastic or probabilistic constraints that are not directly representable in ordinary linear logic. We propose a general modal…

Logic in Computer Science · Computer Science 2013-10-17 Kaustuv Chaudhuri , Joelle Despeyroux

The graph structure of biomedical data differs from those in typical knowledge graph benchmark tasks. A particular property of biomedical data is the presence of long-range dependencies, which can be captured by patterns described as…

Machine Learning · Computer Science 2020-07-13 Yushan Liu , Marcel Hildebrandt , Mitchell Joblin , Martin Ringsquandl , Volker Tresp

Biological organisms are composed of numerous interconnected biochemical processes. Diseases occur when normal functionality of these processes is disrupted. Thus, understanding these biochemical processes and their interrelationships is a…

Artificial Intelligence · Computer Science 2014-03-04 Saadat Anwar

Partially Observable Markov Decision Processes (POMDPs) are a powerful framework for planning under uncertainty. They allow to model state uncertainty as a belief probability distribution. Approximate solvers based on Monte Carlo sampling…

Artificial Intelligence · Computer Science 2024-03-01 Daniele Meli , Alberto Castellini , Alessandro Farinelli

A fundamental question in systems biology is the construction and training to data of mathematical models. Logic formalisms have become very popular to model signaling networks because their simplicity allows us to model large systems…

Quantitative Methods · Quantitative Biology 2012-12-27 Santiago Videla , Carito Guziolowski , Federica Eduati , Sven Thiele , Niels Grabe , Julio Saez-Rodriguez , Anne Siegel

We present a heuristic based algorithm to induce \textit{nonmonotonic} logic programs that will explain the behavior of XGBoost trained classifiers. We use the technique based on the LIME approach to locally select the most important…

Machine Learning · Computer Science 2018-11-12 Farhad Shakerin , Gopal Gupta

In the past decade, there has been a significant interest in the use of machine learning approaches in materials science research. Conventional deep learning approaches that rely on complex, nonlinear models have become increasingly…

Materials Science · Physics 2025-10-02 Andrew Ma , Marin Soljačić

Solving Inductive Logic Programming (ILP) problems with neural networks is a key challenge in Neural-Symbolic Ar- tificial Intelligence (AI). While most research has focused on designing novel network architectures for individual prob-…

Artificial Intelligence · Computer Science 2025-11-18 Bowen He , Xiaoan Xu , Alper Kamil Bozkurt , Vahid Tarokh , Juncheng Dong

We consider possible designs and experimental realiza-tions in synthesized rather than naturally occurring bio-chemical systems of a selection of basic bio-inspired information processing steps. These include feed-forward loops, which have…

Molecular Networks · Quantitative Biology 2015-02-09 Vladimir Privman , Evgeny Katz

Protein-ligand interactions are one of the fundamental types of molecular interactions in living systems. Ligands are small molecules that interact with protein molecules at specific regions on their surfaces called binding sites. Tasks…

Biomolecules · Quantitative Biology 2020-08-11 Arnab Bhadra , Kalidas Y

Inductive Logic Programming (ILP) provides interpretable rule learning in relational domains, yet remains limited in its ability to induce and reason with numerical constraints. Classical ILP systems operate over discrete predicates and…

Artificial Intelligence · Computer Science 2025-12-16 Nijesh Upreti , Vaishak Belle

Building rules on top of ontologies is the ultimate goal of the logical layer of the Semantic Web. To this aim an ad-hoc mark-up language for this layer is currently under discussion. It is intended to follow the tradition of hybrid…

Artificial Intelligence · Computer Science 2007-11-13 Francesca A. Lisi

Understanding and designing biomolecules, such as proteins and small molecules, is central to advancing drug discovery, synthetic biology and enzyme engineering. Recent breakthroughs in artificial intelligence have revolutionized…

Computation and Language · Computer Science 2025-07-28 Xiang Zhuang , Keyan Ding , Tianwen Lyu , Yinuo Jiang , Xiaotong Li , Zhuoyi Xiang , Zeyuan Wang , Ming Qin , Kehua Feng , Jike Wang , Qiang Zhang , Huajun Chen

Machine learning models have found numerous successful applications in computational drug discovery. A large body of these models represents molecules as sequences since molecular sequences are easily available, simple, and informative. The…

Probabilistic logic programs are logic programs where some facts hold with a specified probability. Here, we investigate these programs with a causal framework that allows counterfactual queries. Learning the program structure from…

Logic in Computer Science · Computer Science 2023-08-31 Kilian Rückschloß , Felix Weitkämper

HoPLLS (Hierarchy of protein loop-lock structures) (http://leah.haifa.ac.il/~skogan/Apache/mydata1/main.html) is a web server that identifies closed loops - a structural basis for protein domain hierarchy. The server is based on the…

Chemical Physics · Physics 2013-03-28 Simon Kogan , Zakharia Frenkel , Oleg Kupervasser , Zeev Volkovich