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Machine Learning (ML) is accelerating the progress of materials prediction and classification, with particular success in CGNN designs. While classical ML methods remain accessible, advanced deep networks are still challenging to build and…
Long-range sequence modeling is a crucial aspect of natural language processing and time series analysis. However, traditional models like Recurrent Neural Networks (RNNs) and Transformers suffer from computational and memory…
Simulating sampling algorithms with people has proven a useful method for efficiently probing and understanding their mental representations. We propose that the same methods can be used to study the representations of Large Language Models…
Selective inference aims at providing valid inference after a data-driven selection of models or hypotheses. It is essential to avoid overconfident results and replicability issues. While significant advances have been made in this area for…
The methods of statistical physics are widely used for modelling complex networks. Building on the recently proposed Equilibrium Expectation approach, we derive a simple and efficient algorithm for maximum likelihood estimation (MLE) of…
Graph Neural Networks (GNNs) excel at learning from graph-structured data but are limited to modeling pairwise interactions, insufficient for capturing higher-order relationships present in many real-world systems. Topological Deep Learning…
Large language models (LLMs) often struggle with complex mathematical tasks, prone to "hallucinating" incorrect answers due to their reliance on statistical patterns. This limitation is further amplified in average Small LangSLMs with…
Graph data contains rich node features and unique edge information, which have been applied across various domains, such as citation networks or recommendation systems. Graph Neural Networks (GNNs) are specialized for handling such data and…
Generalized linear mixed models (GLMMs) are often used for analyzing correlated non-Gaussian data. The likelihood function in a GLMM is available only as a high dimensional integral, and thus closed-form inference and prediction are not…
Graph neural networks (GNNs) have been widely used to predict properties and heuristics of mixed-integer linear programs (MILPs) and hence accelerate MILP solvers. This paper investigates the capacity of GNNs to represent strong branching…
Recurrent Neural Networks (RNNs) achieve state-of-the-art results in many sequence-to-sequence modeling tasks. However, RNNs are difficult to train and tend to suffer from overfitting. Motivated by the Data Processing Inequality (DPI), we…
The preparation of the stationary distribution of irreducible, time-reversible Markov chains is a fundamental building block in many heuristic approaches to algorithmically hard problems. It has been conjectured that quantum analogs of…
The graph structure is a commonly used data storage mode, and it turns out that the low-dimensional embedded representation of nodes in the graph is extremely useful in various typical tasks, such as node classification, link prediction ,…
Efficient sampling from a classical Gibbs distribution is an important computational problem with applications ranging from statistical physics over Monte Carlo and optimization algorithms to machine learning. We introduce a family of…
Queue networks describe complex stochastic systems of both theoretical and practical interest. They provide the means to assess alterations, diagnose poor performance and evaluate robustness across sets of interconnected resources. In the…
We study computational aspects of relational marginal polytopes which are statistical relational learning counterparts of marginal polytopes, well-known from probabilistic graphical models. Here, given some first-order logic formula, we can…
Algorithms for exact and approximate inference in stochastic logic programs (SLPs) are presented, based respectively, on variable elimination and importance sampling. We then show how SLPs can be used to represent prior distributions for…
In many spatial and spatial-temporal models, and more generally in models with complex dependencies, it may be too difficult to carry out full maximum likelihood (ML) analysis. Remedies include the use of pseudo-likelihood (PL) and…
Link prediction is one of the central problems in graph mining. However, recent studies highlight the importance of higher-order network analysis, where complex structures called motifs are the first-class citizens. We first show that…
Graph Neural Networks (GNNs) are a popular approach for predicting graph structured data. As GNNs tightly entangle the input graph into the neural network structure, common explainable AI approaches are not applicable. To a large extent,…