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Dynamical systems across the sciences, from electrical circuits to ecological networks, undergo qualitative and often catastrophic changes in behavior, called bifurcations, when their underlying parameters cross a threshold. Existing methods predict oncoming catastrophes in individual systems but are primarily time-series-based and struggle both to categorize qualitative dynamical regimes across diverse systems and to generalize to real data. To address this challenge, we propose a data-driven, physically-informed deep-learning framework for classifying dynamical regimes and characterizing bifurcation boundaries based on the extraction of topologically invariant features. We focus on the paradigmatic case of the supercritical Hopf bifurcation, which is used to model periodic dynamics across a wide range of applications. Our convolutional attention method is trained with data augmentations that encourage the learning of topological invariants which can be used to detect bifurcation boundaries in unseen systems and to design models of biological systems like oscillatory gene regulatory networks. We further demonstrate our method's use in analyzing real data by recovering distinct proliferation and differentiation dynamics along pancreatic endocrinogenesis trajectory in gene expression space based on single-cell data. Our method provides valuable insights into the qualitative, long-term behavior of a wide range of dynamical systems, and can detect bifurcations or catastrophic transitions in large-scale physical and biological systems.

This paper introduces a physics-informed machine learning approach for pathloss prediction. This is achieved by including in the training phase simultaneously (i) physical dependencies between spatial loss field and (ii) measured pathloss values in the field. It is shown that the solution to a proposed learning problem improves generalization and prediction quality with a small number of neural network layers and parameters. The latter leads to fast inference times which are favorable for downstream tasks such as localization. Moreover, the physics-informed formulation allows training and prediction with a small amount of training data which makes it appealing for a wide range of practical pathloss prediction scenarios.

Equivariant neural networks have considerably improved the accuracy and data-efficiency of predictions of molecular properties. Building on this success, we introduce EquiReact, an equivariant neural network to infer properties of chemical reactions, built from three-dimensional structures of reactants and products. We illustrate its competitive performance on the prediction of activation barriers on the GDB7-22-TS, Cyclo-23-TS and Proparg-21-TS datasets with different regimes according to the inclusion of atom-mapping information. We show that, compared to state-of-the-art models for reaction property prediction, EquiReact offers: (i) a flexible model with reduced sensitivity between atom-mapping regimes, (ii) better extrapolation capabilities to unseen chemistries, (iii) impressive prediction errors for datasets exhibiting subtle variations in three-dimensional geometries of reactants/products, (iv) reduced sensitivity to geometry quality and (iv) excellent data efficiency.

Influenced mixed moving average fields are a versatile modeling class for spatio-temporal data. However, their predictive distribution is not generally known. Under this modeling assumption, we define a novel spatio-temporal embedding and a theory-guided machine learning approach that employs a generalized Bayesian algorithm to make ensemble forecasts. We employ Lipschitz predictors and determine fixed-time and any-time PAC Bayesian bounds in the batch learning setting. Performing causal forecast is a highlight of our methodology as its potential application to data with spatial and temporal short and long-range dependence. We then test the performance of our learning methodology by using linear predictors and data sets simulated from a spatio-temporal Ornstein-Uhlenbeck process.

The symmetry of complex networks is a global property that has recently gained attention since MacArthur et al. 2008 showed that many real-world networks contain a considerable number of symmetries. These authors work with a very strict symmetry definition based on the network's automorphism. The potential problem with this approach is that even a slight change in the graph's structure can remove or create some symmetry. Recently, Liu 2020 proposed to use an approximate automorphism instead of strict automorphism. This method can discover symmetries in the network while accepting some minor imperfections in their structure. The proposed numerical method, however, exhibits some performance problems and has some limitations while it assumes the absence of fixed points. In this work, we exploit alternative approaches recently developed for treating the Graph Matching Problem and propose a method, which we will refer to as Quadratic Symmetry Approximator (QSA), to address the aforementioned shortcomings. To test our method, we propose a set of random graph models suitable for assessing a wide family of approximate symmetry algorithms. The performance of our method is also demonstrated on brain networks.

In this paper, we propose a general unified tracking-servoing approach for controlling the shape of elastic deformable objects using robotic arms. Our approach works by forming a lattice around the object, binding the object to the lattice, and tracking and servoing the lattice instead of the object. This makes our approach have full 3D control over deformable objects of any general form (linear, thin-shell, volumetric). Furthermore, it decouples the runtime complexity of the approach from the objects' geometric complexity. Our approach is based on the As-Rigid-As-Possible (ARAP) deformation model. It requires no mechanical parameter of the object to be known and can drive the object toward desired shapes through large deformations. The inputs to our approach are the point cloud of the object's surface in its rest shape and the point cloud captured by a 3D camera in each frame. Overall, our approach is more broadly applicable than existing approaches. We validate the efficiency of our approach through numerous experiments with deformable objects of various shapes and materials (paper, rubber, plastic, foam). Experiment videos are available on the project website: //sites.google.com/view/tracking-servoing-approach.

In this paper, we propose a generic approach to perform global sensitivity analysis (GSA) for compartmental models based on continuous-time Markov chains (CTMC). This approach enables a complete GSA for epidemic models, in which not only the effects of uncertain parameters such as epidemic parameters (transmission rate, mean sojourn duration in compartments) are quantified, but also those of intrinsic randomness and interactions between the two. The main step in our approach is to build a deterministic representation of the underlying continuous-time Markov chain by controlling the latent variables modeling intrinsic randomness. Then, model output can be written as a deterministic function of both uncertain parameters and controlled latent variables, so that it becomes possible to compute standard variance-based sensitivity indices, e.g. the so-called Sobol' indices. However, different simulation algorithms lead to different representations. We exhibit in this work three different representations for CTMC stochastic compartmental models and discuss the results obtained by implementing and comparing GSAs based on each of these representations on a SARS-CoV-2 epidemic model.

The meaning of complex phrases in natural language is composed of their individual components. The task of compositional generalization evaluates a model's ability to understand new combinations of components. Previous studies trained smaller, task-specific models, which exhibited poor generalization. While large language models (LLMs) exhibit impressive generalization abilities on many tasks through in-context learning (ICL), their potential for compositional generalization remains unexplored. In this paper, we first empirically investigate prevailing ICL methods in compositional generalization. We find that they struggle with complex compositional questions due to cumulative errors in long reasoning steps and intricate logic required for tool-making. Consequently, we propose a human-guided tool manipulation framework (HTM) that generates tools for sub-questions and integrates multiple tools. Our method enhances the effectiveness of tool creation and usage with minimal human effort. Experiments show that our method achieves state-of-the-art performance on two compositional generalization benchmarks and outperforms existing methods on the most challenging test split by 70%.

In this paper we develop a novel neural network model for predicting implied volatility surface. Prior financial domain knowledge is taken into account. A new activation function that incorporates volatility smile is proposed, which is used for the hidden nodes that process the underlying asset price. In addition, financial conditions, such as the absence of arbitrage, the boundaries and the asymptotic slope, are embedded into the loss function. This is one of the very first studies which discuss a methodological framework that incorporates prior financial domain knowledge into neural network architecture design and model training. The proposed model outperforms the benchmarked models with the option data on the S&P 500 index over 20 years. More importantly, the domain knowledge is satisfied empirically, showing the model is consistent with the existing financial theories and conditions related to implied volatility surface.

Recent advances in 3D fully convolutional networks (FCN) have made it feasible to produce dense voxel-wise predictions of volumetric images. In this work, we show that a multi-class 3D FCN trained on manually labeled CT scans of several anatomical structures (ranging from the large organs to thin vessels) can achieve competitive segmentation results, while avoiding the need for handcrafting features or training class-specific models. To this end, we propose a two-stage, coarse-to-fine approach that will first use a 3D FCN to roughly define a candidate region, which will then be used as input to a second 3D FCN. This reduces the number of voxels the second FCN has to classify to ~10% and allows it to focus on more detailed segmentation of the organs and vessels. We utilize training and validation sets consisting of 331 clinical CT images and test our models on a completely unseen data collection acquired at a different hospital that includes 150 CT scans, targeting three anatomical organs (liver, spleen, and pancreas). In challenging organs such as the pancreas, our cascaded approach improves the mean Dice score from 68.5 to 82.2%, achieving the highest reported average score on this dataset. We compare with a 2D FCN method on a separate dataset of 240 CT scans with 18 classes and achieve a significantly higher performance in small organs and vessels. Furthermore, we explore fine-tuning our models to different datasets. Our experiments illustrate the promise and robustness of current 3D FCN based semantic segmentation of medical images, achieving state-of-the-art results. Our code and trained models are available for download: //github.com/holgerroth/3Dunet_abdomen_cascade.