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Structured state-space models (SSMs) such as S4, stemming from the seminal work of Gu et al., are gaining popularity as effective approaches for modeling sequential data. Deep SSMs demonstrate outstanding performance across a diverse set of domains, at a reduced training and inference cost compared to attention-based transformers. Recent developments show that if the linear recurrence powering SSMs allows for multiplicative interactions between inputs and hidden states (e.g. GateLoop, Mamba, GLA), then the resulting architecture can surpass in both in accuracy and efficiency attention-powered foundation models trained on text, at scales of billion parameters. In this paper, we give theoretical grounding to this recent finding using tools from Rough Path Theory: we show that when random linear recurrences are equipped with simple input-controlled transitions (selectivity mechanism), then the hidden state is provably a low-dimensional projection of a powerful mathematical object called the signature of the input -- capturing non-linear interactions between tokens at distinct timescales. Our theory not only motivates the success of modern selective state-space models such as Mamba but also provides a solid framework to understand the expressive power of future SSM variants.

Challenges in real-world robotic applications often stem from managing multiple, dynamically varying entities such as neighboring robots, manipulable objects, and navigation goals. Existing multi-agent control strategies face scalability limitations, struggling to handle arbitrary numbers of entities. Additionally, they often rely on engineered heuristics for assigning entities among agents. We propose a data driven approach to address these limitations by introducing a decentralized control system using neural network policies trained in simulation. Leveraging permutation invariant neural network architectures and model-free reinforcement learning, our approach allows control agents to autonomously determine the relative importance of different entities without being biased by ordering or limited by a fixed capacity. We validate our approach through both simulations and real-world experiments involving multiple wheeled-legged quadrupedal robots, demonstrating their collaborative control capabilities. We prove the effectiveness of our architectural choice through experiments with three exemplary multi-entity problems. Our analysis underscores the pivotal role of the end-to-end trained permutation invariant encoders in achieving scalability and improving the task performance in multi-object manipulation or multi-goal navigation problems. The adaptability of our policy is further evidenced by its ability to manage varying numbers of entities in a zero-shot manner, showcasing near-optimal autonomous task distribution and collision avoidance behaviors.

Uncertainty quantification (UQ) to detect samples with large expected errors (outliers) is applied to reactive molecular potential energy surfaces (PESs). Three methods - Ensembles, Deep Evidential Regression (DER), and Gaussian Mixture Models (GMM) - were applied to the H-transfer reaction between ${\it syn-}$Criegee and vinyl hydroxyperoxide. The results indicate that ensemble models provide the best results for detecting outliers, followed by GMM. For example, from a pool of 1000 structures with the largest uncertainty, the detection quality for outliers is $\sim 90$ \% and $\sim 50$ \%, respectively, if 25 or 1000 structures with large errors are sought. On the contrary, the limitations of the statistical assumptions of DER greatly impacted its prediction capabilities. Finally, a structure-based indicator was found to be correlated with large average error, which may help to rapidly classify new structures into those that provide an advantage for refining the neural network.

The multiobjective evolutionary optimization algorithm (MOEA) is a powerful approach for tackling multiobjective optimization problems (MOPs), which can find a finite set of approximate Pareto solutions in a single run. However, under mild regularity conditions, the Pareto optimal set of a continuous MOP could be a low dimensional continuous manifold that contains infinite solutions. In addition, structure constraints on the whole optimal solution set, which characterize the patterns shared among all solutions, could be required in many real-life applications. It is very challenging for existing finite population based MOEAs to handle these structure constraints properly. In this work, we propose the first model-based algorithmic framework to learn the whole solution set with structure constraints for multiobjective optimization. In our approach, the Pareto optimality can be traded off with a preferred structure among the whole solution set, which could be crucial for many real-world problems. We also develop an efficient evolutionary learning method to train the set model with structure constraints. Experimental studies on benchmark test suites and real-world application problems demonstrate the promising performance of our proposed framework.

In machine learning and computer graphics, a fundamental task is the approximation of a probability density function through a well-dispersed collection of samples. Providing a formal metric for measuring the distance between probability measures on general spaces, Optimal Transport (OT) emerges as a pivotal theoretical framework within this context. However, the associated computational burden is prohibitive in most real-world scenarios. Leveraging the simple structure of OT in 1D, Sliced Optimal Transport (SOT) has appeared as an efficient alternative to generate samples in Euclidean spaces. This paper pushes the boundaries of SOT utilization in computational geometry problems by extending its application to sample densities residing on more diverse mathematical domains, including the spherical space Sd , the hyperbolic plane Hd , and the real projective plane Pd . Moreover, it ensures the quality of these samples by achieving a blue noise characteristic, regardless of the dimensionality involved. The robustness of our approach is highlighted through its application to various geometry processing tasks, such as the intrinsic blue noise sampling of meshes, as well as the sampling of directions and rotations. These applications collectively underscore the efficacy of our methodology.

Mesh degeneration is a bottleneck for fluid-structure interaction (FSI) simulations and for shape optimization via the method of mappings. In both cases, an appropriate mesh motion technique is required. The choice is typically based on heuristics, e.g., the solution operators of partial differential equations (PDE), such as the Laplace or biharmonic equation. Especially the latter, which shows good numerical performance for large displacements, is expensive. Moreover, from a continuous perspective, choosing the mesh motion technique is to a certain extent arbitrary and has no influence on the physically relevant quantities. Therefore, we consider approaches inspired by machine learning. We present a hybrid PDE-NN approach, where the neural network (NN) serves as parameterization of a coefficient in a second order nonlinear PDE. We ensure existence of solutions for the nonlinear PDE by the choice of the neural network architecture. Moreover, we present an approach where a neural network corrects the harmonic extension such that the boundary displacement is not changed. In order to avoid technical difficulties in coupling finite element and machine learning software, we work with a splitting of the monolithic FSI system into three smaller subsystems. This allows to solve the mesh motion equation in a separate step. We assess the quality of the learned mesh motion technique by applying it to a FSI benchmark problem. In addition, we discuss generalizability and computational cost of the learned mesh motion operators.

We present a stochastic method for efficiently computing the solution of time-fractional partial differential equations (fPDEs) that model anomalous diffusion problems of the subdiffusive type. After discretizing the fPDE in space, the ensuing system of fractional linear equations is solved resorting to a Monte Carlo evaluation of the corresponding Mittag-Leffler matrix function. This is accomplished through the approximation of the expected value of a suitable multiplicative functional of a stochastic process, which consists of a Markov chain whose sojourn times in every state are Mittag-Leffler distributed. The resulting algorithm is able to calculate the solution at conveniently chosen points in the domain with high efficiency. In addition, we present how to generalize this algorithm in order to compute the complete solution. For several large-scale numerical problems, our method showed remarkable performance in both shared-memory and distributed-memory systems, achieving nearly perfect scalability up to 16,384 CPU cores.

Many learning problems hinge on the fundamental problem of subset selection, i.e., identifying a subset of important and representative points. For example, selecting the most significant samples in ML training cannot only reduce training costs but also enhance model quality. Submodularity, a discrete analogue of convexity, is commonly used for solving subset selection problems. However, existing algorithms for optimizing submodular functions are sequential, and the prior distributed methods require at least one central machine to fit the target subset. In this paper, we relax the requirement of having a central machine for the target subset by proposing a novel distributed bounding algorithm with provable approximation guarantees. The algorithm iteratively bounds the minimum and maximum utility values to select high quality points and discard the unimportant ones. When bounding does not find the complete subset, we use a multi-round, partition-based distributed greedy algorithm to identify the remaining subset. We show that these algorithms find high quality subsets on CIFAR-100 and ImageNet with marginal or no loss in quality compared to centralized methods, and scale to a dataset with 13 billion points.

Numerical solution of discrete PDEs corresponding to saddle point problems is highly relevant to physical systems such as Stokes flow. However, scaling up numerical solvers for such systems is often met with challenges in efficiency and convergence. Multigrid is an approach with excellent applicability to elliptic problems such as the Stokes equations, and can be a solution to such challenges of scalability and efficiency. The degree of success of such methods, however, is highly contingent on the design of key components of a multigrid scheme, including the hierarchy of discretizations, and the relaxation scheme used. Additionally, in many practical cases, it may be more effective to use a multigrid scheme as a preconditioner to an iterative Krylov subspace solver, as opposed to striving for maximum efficacy of the relaxation scheme in all foreseeable settings. In this paper, we propose an efficient symmetric multigrid preconditioner for the Stokes Equations on a staggered finite-difference discretization. Our contribution is focused on crafting a preconditioner that (a) is symmetric indefinite, matching the property of the Stokes system itself, (b) is appropriate for preconditioning the SQMR iterative scheme, and (c) has the requisite symmetry properties to be used in this context. In addition, our design is efficient in terms of computational cost and facilitates scaling to large domains.

Federated Learning (FL) is a decentralized machine-learning paradigm, in which a global server iteratively averages the model parameters of local users without accessing their data. User heterogeneity has imposed significant challenges to FL, which can incur drifted global models that are slow to converge. Knowledge Distillation has recently emerged to tackle this issue, by refining the server model using aggregated knowledge from heterogeneous users, other than directly averaging their model parameters. This approach, however, depends on a proxy dataset, making it impractical unless such a prerequisite is satisfied. Moreover, the ensemble knowledge is not fully utilized to guide local model learning, which may in turn affect the quality of the aggregated model. Inspired by the prior art, we propose a data-free knowledge distillation} approach to address heterogeneous FL, where the server learns a lightweight generator to ensemble user information in a data-free manner, which is then broadcasted to users, regulating local training using the learned knowledge as an inductive bias. Empirical studies powered by theoretical implications show that, our approach facilitates FL with better generalization performance using fewer communication rounds, compared with the state-of-the-art.