Daily Papers

The Information Bottleneck (IB) principle has emerged as a promising approach for enhancing the generalization, robustness, and interpretability of deep neural networks, demonstrating efficacy across image segmentation, document clustering, and semantic communication. Among IB implementations, the IB Lagrangian method, employing Lagrangian multipliers, is widely adopted. While numerous methods for the optimizations of IB Lagrangian based on variational bounds and neural estimators are feasible, their performance is highly dependent on the quality of their design, which is inherently prone to errors. To address this limitation, we introduce Structured IB, a framework for investigating potential structured features. By incorporating auxiliary encoders to extract missing informative features, we generate more informative representations. Our experiments demonstrate superior prediction accuracy and task-relevant information preservation compared to the original IB Lagrangian method, even with reduced network size.

In the Lagrange-Newton method, where Newton's method is applied to a Lagrangian function that includes equality constraints, all stationary points are saddle points. It is therefore not possible to use a line-search method based on the value of the objective function; instead, the line search can operate on merit functions. In this report, we explore an alternative line-search method which is applicable to this case; it particulary addresses the damping of the step length in tight valleys. We propose a line-search criterion based on the divergence of the field of Newton step vectors. The visualization of the criterion for two-dimensional test functions reveals a network of ravines with flat bottom at the zero points of the criterion. The ravines are typically connected to stationary points. To traverse this ravine network in order to approach a stationary point, a zigzag strategy is devised. Numerical experiments demonstrate that the novel line-search strategy succeeds from most starting points in all test functions, but only exhibits the desired damping of the step length in some situations. At the present stage it is therefore difficult to appraise the utility of this contribution.

Lagrangian Relaxation (LR) is a powerful technique for solving large-scale Mixed Integer Linear Programming (MILP), particularly those with decomposable structures, such as vehicle routing or unit commitment problems. By relaxing the coupling constraints, LR enables parallel subproblem solving and often yields tighter dual bounds than standard linear programming relaxations, which is crucial for efficient branch-and-bound pruning. While recent empirical work has shown promising results using machine learning to predict these multipliers, a theoretical understanding of such methods remains an open question. In this work, we bridge this gap by analyzing the problem of learning LR through the lens of Data-driven Algorithm Design, i.e., a statistical learning problem over a distribution of problem instances. Our contributions are as follows: first, we derive a generalization bound of O(s^{1.5}/N) for the learned multipliers, where s is the number of coupling constraints and N is the sample size. Second, we provide a minimax lower-bound of Ω(s/N), proving that a linear dependency is unavoidable. Third, we constructively close this theoretical gap by proving that Stochastic Gradient Ascent (SGA) with averaging achieves the minimax optimal rate Θ(s/N). Finally, we extend our framework to the learning-to-warm-start setting, proving that it achieves a fast, minimax-optimal rate of Θ(s/N) and establishing a theoretical advantage over direct multiplier prediction.

Flow-based generative models achieve state-of-the-art sample quality, but require the expensive solution of a differential equation at inference time. Flow map models, commonly known as consistency models, encompass many recent efforts to improve inference-time efficiency by learning the solution operator of this differential equation. Yet despite their promise, these models lack a unified description that clearly explains how to learn them efficiently in practice. Here, building on the methodology proposed in Boffi et. al. (2024), we present a systematic algorithmic framework for directly learning the flow map associated with a flow or diffusion model. By exploiting a relationship between the velocity field underlying a continuous-time flow and the instantaneous rate of change of the flow map, we show how to convert any distillation scheme into a direct training algorithm via self-distillation, eliminating the need for pre-trained teachers. We introduce three algorithmic families based on different mathematical characterizations of the flow map: Eulerian, Lagrangian, and Progressive methods, which we show encompass and extend all known distillation and direct training schemes for consistency models. We find that the novel class of Lagrangian methods, which avoid both spatial derivatives and bootstrapping from small steps by design, achieve significantly more stable training and higher performance than more standard Eulerian and Progressive schemes. Our methodology unifies existing training schemes under a single common framework and reveals new design principles for accelerated generative modeling. Associated code is available at https://github.com/nmboffi/flow-maps.

This paper presents a new approach and algorithm for solving a class of constrained Bi-Level Optimization (BLO) problems in which the lower-level problem involves constraints coupling both upper-level and lower-level variables. Such problems have recently gained significant attention due to their broad applicability in machine learning. However, conventional gradient-based methods unavoidably rely on computationally intensive calculations related to the Hessian matrix. To address this challenge, we begin by devising a smooth proximal Lagrangian value function to handle the constrained lower-level problem. Utilizing this construct, we introduce a single-level reformulation for constrained BLOs that transforms the original BLO problem into an equivalent optimization problem with smooth constraints. Enabled by this reformulation, we develop a Hessian-free gradient-based algorithm-termed proximal Lagrangian Value function-based Hessian-free Bi-level Algorithm (LV-HBA)-that is straightforward to implement in a single loop manner. Consequently, LV-HBA is especially well-suited for machine learning applications. Furthermore, we offer non-asymptotic convergence analysis for LV-HBA, eliminating the need for traditional strong convexity assumptions for the lower-level problem while also being capable of accommodating non-singleton scenarios. Empirical results substantiate the algorithm's superior practical performance.

We consider solving equality-constrained nonlinear, nonconvex optimization problems. This class of problems appears widely in a variety of applications in machine learning and engineering, ranging from constrained deep neural networks, to optimal control, to PDE-constrained optimization. We develop an adaptive inexact Newton method for this problem class. In each iteration, we solve the Lagrangian Newton system inexactly via a randomized iterative sketching solver, and select a suitable stepsize by performing line search on an exact augmented Lagrangian merit function. The randomized solvers have advantages over deterministic linear system solvers by significantly reducing per-iteration flops complexity and storage cost, when equipped with suitable sketching matrices. Our method adaptively controls the accuracy of the randomized solver and the penalty parameters of the exact augmented Lagrangian, to ensure that the inexact Newton direction is a descent direction of the exact augmented Lagrangian. This allows us to establish a global almost sure convergence. We also show that a unit stepsize is admissible locally, so that our method exhibits a local linear convergence. Furthermore, we prove that the linear convergence can be strengthened to superlinear convergence if we gradually sharpen the adaptive accuracy condition on the randomized solver. We demonstrate the superior performance of our method on benchmark nonlinear problems in CUTEst test set, constrained logistic regression with data from LIBSVM, and a PDE-constrained problem.

We introduce a novel method for solving density-based topology optimization problems: Sigmoidal Mirror descent with a Projected Latent variable (SiMPL). The SiMPL method (pronounced as ``the simple method'') optimizes a design using only first-order derivative information of the objective function. The bound constraints on the density field are enforced with the help of the (negative) Fermi--Dirac entropy, which is also used to define a non-symmetric distance function called a Bregman divergence on the set of admissible designs. This Bregman divergence leads to a simple update rule that is further simplified with the help of a so-called latent variable. Because the SiMPL method involves discretizing the latent variable, it produces a sequence of pointwise-feasible iterates, even when high-order finite elements are used in the discretization. Numerical experiments demonstrate that the method outperforms other popular first-order optimization algorithms. To outline the general applicability of the technique, we include examples with (self-load) compliance minimization and compliant mechanism optimization problems.

Foundations of a new projection-based model reduction approach for convection dominated nonlinear fluid flows are summarized. In this method the evolution of the flow is approximated in the Lagrangian frame of reference. Global basis functions are used to approximate both the state and the position of the Lagrangian computational domain. It is demonstrated that in this framework, certain wave-like solutions exhibit low-rank structure and thus, can be efficiently compressed using relatively few global basis. The proposed approach is successfully demonstrated for the reduction of several simple but representative problems.

We present a flow-based approach to the optimal transport (OT) problem between two continuous distributions pi_0,pi_1 on R^d, of minimizing a transport cost E[c(X_1-X_0)] in the set of couplings (X_0,X_1) whose marginal distributions on X_0,X_1 equals pi_0,pi_1, respectively, where c is a cost function. Our method iteratively constructs a sequence of neural ordinary differentiable equations (ODE), each learned by solving a simple unconstrained regression problem, which monotonically reduce the transport cost while automatically preserving the marginal constraints. This yields a monotonic interior approach that traverses inside the set of valid couplings to decrease the transport cost, which distinguishes itself from most existing approaches that enforce the coupling constraints from the outside. The main idea of the method draws from rectified flow, a recent approach that simultaneously decreases the whole family of transport costs induced by convex functions c (and is hence multi-objective in nature), but is not tailored to minimize a specific transport cost. Our method is a single-object variant of rectified flow that guarantees to solve the OT problem for a fixed, user-specified convex cost function c.

Ever since the original algorithm by Nesterov (1983), the true nature of the acceleration phenomenon has remained elusive, with various interpretations of why the method is actually faster. The diagnosis of the algorithm through the lens of Ordinary Differential Equations (ODEs) and the corresponding dynamical system formulation to explain the underlying dynamics has a rich history. In the literature, the ODEs that explain algorithms are typically derived by considering the limiting case of the algorithm maps themselves, that is, an ODE formulation follows the development of an algorithm. This obfuscates the underlying higher order principles and thus provides little evidence of the working of the algorithm. Such has been the case with Nesterov algorithm and the various analogies used to describe the acceleration phenomena, viz, momentum associated with the rolling of a Heavy-Ball down a slope, Hessian damping etc. The main focus of our work is to ideate the genesis of the Nesterov algorithm from the viewpoint of dynamical systems leading to demystifying the mathematical rigour behind the algorithm. Instead of reverse engineering ODEs from discrete algorithms, this work explores tools from the recently developed control paradigm titled Passivity and Immersion approach and the Geometric Singular Perturbation theory which are applied to arrive at the formulation of a dynamical system that explains and models the acceleration phenomena. This perspective helps to gain insights into the various terms present and the sequence of steps used in Nesterovs accelerated algorithm for the smooth strongly convex and the convex case. The framework can also be extended to derive the acceleration achieved using the triple momentum method and provides justifications for the non-convergence to the optimal solution in the Heavy-Ball method.

Advances in time-resolved Particle Tracking Velocimetry (4D-PTV) techniques have been consistently revealed more accurate Lagrangian particle motions. A novel track initialisation technique as a complementary part of 4D-PTV, based on local temporal and spatial coherency of neighbour trajectories, is proposed. The proposed Lagrangian Coherent Track Initialisation (LCTI) applies physics-based Finite Time Lyapunov Exponent (FTLE) to build four frame coherent tracks. We locally determine the boundaries (i.e., ridges) of Lagrangian Coherent Structures (LCS) among neighbour trajectories by using FTLE to distinguish clusters of coherent motions. To evaluate the proposed technique, we created an open-access synthetic Lagrangian and Eulerian dataset of the wake downstream of a smooth cylinder at a Reynolds number equal to 3900 obtained from 3D Direct Numerical Simulation (DNS). The dataset is available to the public. Performance of the proposed method based on three characteristic parameters, temporal scale, particle concentration (i.e., density), and noise ratio, showed robust behaviour in finding true tracks compared to the recent initialisation algorithms. Sensitivity of LCTI to the number of untracked and wrong tracks are also discussed. We address the capability of using the proposed method as a function of a 4D-PTV scheme in the Lagrangian Particle Tracking challenge for a flow with high particle densities. Finally, the LCTI behaviour was assessed in a real jet impingement experiment. LCTI was found to be a reliable tracking tool in complex flow motions, with a strength revealed for flows with high particle concentrations.

Lagrangian turbulence lies at the core of numerous applied and fundamental problems related to the physics of dispersion and mixing in engineering, bio-fluids, atmosphere, oceans, and astrophysics. Despite exceptional theoretical, numerical, and experimental efforts conducted over the past thirty years, no existing models are capable of faithfully reproducing statistical and topological properties exhibited by particle trajectories in turbulence. We propose a machine learning approach, based on a state-of-the-art diffusion model, to generate single-particle trajectories in three-dimensional turbulence at high Reynolds numbers, thereby bypassing the need for direct numerical simulations or experiments to obtain reliable Lagrangian data. Our model demonstrates the ability to reproduce most statistical benchmarks across time scales, including the fat-tail distribution for velocity increments, the anomalous power law, and the increased intermittency around the dissipative scale. Slight deviations are observed below the dissipative scale, particularly in the acceleration and flatness statistics. Surprisingly, the model exhibits strong generalizability for extreme events, producing events of higher intensity and rarity that still match the realistic statistics. This paves the way for producing synthetic high-quality datasets for pre-training various downstream applications of Lagrangian turbulence.

We utilize generalized moving least squares (GMLS) to develop meshfree techniques for discretizing hydrodynamic flow problems on manifolds. We use exterior calculus to formulate incompressible hydrodynamic equations in the Stokesian regime and handle the divergence-free constraints via a generalized vector potential. This provides less coordinate-centric descriptions and enables the development of efficient numerical methods and splitting schemes for the fourth-order governing equations in terms of a system of second-order elliptic operators. Using a Hodge decomposition, we develop methods for manifolds having spherical topology. We show the methods exhibit high-order convergence rates for solving hydrodynamic flows on curved surfaces. The methods also provide general high-order approximations for the metric, curvature, and other geometric quantities of the manifold and associated exterior calculus operators. The approaches also can be utilized to develop high-order solvers for other scalar-valued and vector-valued problems on manifolds.

Ensemble Kalman Inversion (EKI) is a derivative-free, ensemble-based method for inverse and optimization problems. Its continuous-time formulation can be interpreted as an interacting particle system driven by a Kalman-type preconditioned descent direction. A well-known limitation of this dynamics is the possible premature collapse of the covariance of the ensemble, which makes the method sensitive to the initial ensemble. We introduce a second-order particle system in which the particles evolve according to an inertial dynamics. The model combines a Kalman-type relaxation force with damping, attraction towards the ensemble mean, and a short-range repulsive interaction designed to counteract ensemble collapse. The resulting dynamics can be interpreted as a heavy-ball reformulation of continuous-time EKI enriched by competing attractive and repulsive mechanisms. For linear inverse problems, we analyze the induced mean and fluctuation dynamics and identify a parameter regime in which fully collapsed configurations are linearly unstable. We further characterize asymptotic equilibria through a constrained optimality condition on the subspace retained by the limiting ensemble covariance and derive an exponential decay estimate. Numerical experiments illustrate the effect of inertia and repulsion on the ensemble dynamics and compare the proposed second-order method with first-order EKI-type

In this work, we study first-order algorithms for solving Bilevel Optimization (BO) where the objective functions are smooth but possibly nonconvex in both levels and the variables are restricted to closed convex sets. As a first step, we study the landscape of BO through the lens of penalty methods, in which the upper- and lower-level objectives are combined in a weighted sum with penalty parameter sigma > 0. In particular, we establish a strong connection between the penalty function and the hyper-objective by explicitly characterizing the conditions under which the values and derivatives of the two must be O(sigma)-close. A by-product of our analysis is the explicit formula for the gradient of hyper-objective when the lower-level problem has multiple solutions under minimal conditions, which could be of independent interest. Next, viewing the penalty formulation as O(sigma)-approximation of the original BO, we propose first-order algorithms that find an epsilon-stationary solution by optimizing the penalty formulation with sigma = O(epsilon). When the perturbed lower-level problem uniformly satisfies the small-error proximal error-bound (EB) condition, we propose a first-order algorithm that converges to an epsilon-stationary point of the penalty function, using in total O(epsilon^{-3}) and O(epsilon^{-7}) accesses to first-order (stochastic) gradient oracles when the oracle is deterministic and oracles are noisy, respectively. Under an additional assumption on stochastic oracles, we show that the algorithm can be implemented in a fully {\it single-loop} manner, i.e., with O(1) samples per iteration, and achieves the improved oracle-complexity of O(epsilon^{-3}) and O(epsilon^{-5}), respectively.

In recent years, a variety of gradient-based first-order methods have been developed to solve bi-level optimization problems for learning applications. However, theoretical guarantees of these existing approaches heavily rely on the simplification that for each fixed upper-level variable, the lower-level solution must be a singleton (a.k.a., Lower-Level Singleton, LLS). In this work, we first design a counter-example to illustrate the invalidation of such LLS condition. Then by formulating BLPs from the view point of optimistic bi-level and aggregating hierarchical objective information, we establish Bi-level Descent Aggregation (BDA), a flexible and modularized algorithmic framework for generic bi-level optimization. Theoretically, we derive a new methodology to prove the convergence of BDA without the LLS condition. Our investigations also demonstrate that BDA is indeed compatible to a verify of particular first-order computation modules. Additionally, as an interesting byproduct, we also improve these conventional first-order bi-level schemes (under the LLS simplification). Particularly, we establish their convergences with weaker assumptions. Extensive experiments justify our theoretical results and demonstrate the superiority of the proposed BDA for different tasks, including hyper-parameter optimization and meta learning.

The Information Bottleneck (IB) method frequently suffers from unstable optimization, characterized by abrupt representation shifts near critical points of the IB trade-off parameter, beta. In this paper, I introduce a novel approach to achieve stable and convex IB optimization through symbolic continuation and entropy-regularized trajectories. I analytically prove convexity and uniqueness of the IB solution path when an entropy regularization term is included, and demonstrate how this stabilizes representation learning across a wide range of eta values. Additionally, I provide extensive sensitivity analyses around critical points (beta) with statistically robust uncertainty quantification (95% confidence intervals). The open-source implementation, experimental results, and reproducibility framework included in this work offer a clear path for practical deployment and future extension of my proposed method.

Bayesian Optimization (BO) is widely and successfully adopted for solving optimization problems having an expensive-to-evaluate, black-box, and non-convex objective function. However, the vanilla BO algorithm is not able to exploit possible symmetries characterizing the target problem. An intuitive case is given by optimal location problems, whose decision variables refer to a finite set of points within a continuous space, with the order of points not affecting the value of the objective function. We refer to this setting as optimization over layouts to distinguish from optimization over point-clouds where, instead, the order of points counts. As an instance of optimization over layouts we consider a real-life industrial-relevant application, that is the optimization of the layout of an offshore wind farm: given identical wind turbines, switching any pair of them has not any effect on the annual energy production. Based on Optimal Transport theory, we propose a Permutation-Invariant BO approach, namely PIBO, proved to provide better wind farm layouts when compared to the vanilla BO approach while cutting computation time roughly in half.

Physics-informed neural networks (PINNs) leverage neural-networks to find the solutions of partial differential equation (PDE)-constrained optimization problems with initial conditions and boundary conditions as soft constraints. These soft constraints are often considered to be the sources of the complexity in the training phase of PINNs. Here, we demonstrate that the challenge of training (i) persists even when the boundary conditions are strictly enforced, and (ii) is closely related to the Kolmogorov n-width associated with problems demonstrating transport, convection, traveling waves, or moving fronts. Given this realization, we describe the mechanism underlying the training schemes such as those used in eXtended PINNs (XPINN), curriculum regularization, and sequence-to-sequence learning. For an important category of PDEs, i.e., governed by non-linear convection-diffusion equation, we propose reformulating PINNs on a Lagrangian frame of reference, i.e., LPINNs, as a PDE-informed solution. A parallel architecture with two branches is proposed. One branch solves for the state variables on the characteristics, and the second branch solves for the low-dimensional characteristics curves. The proposed architecture conforms to the causality innate to the convection, and leverages the direction of travel of the information in the domain. Finally, we demonstrate that the loss landscapes of LPINNs are less sensitive to the so-called "complexity" of the problems, compared to those in the traditional PINNs in the Eulerian framework.

We introduce Lagrangian Flow Networks (LFlows) for modeling fluid densities and velocities continuously in space and time. By construction, the proposed LFlows satisfy the continuity equation, a PDE describing mass conservation in its differentiable form. Our model is based on the insight that solutions to the continuity equation can be expressed as time-dependent density transformations via differentiable and invertible maps. This follows from classical theory of the existence and uniqueness of Lagrangian flows for smooth vector fields. Hence, we model fluid densities by transforming a base density with parameterized diffeomorphisms conditioned on time. The key benefit compared to methods relying on numerical ODE solvers or PINNs is that the analytic expression of the velocity is always consistent with changes in density. Furthermore, we require neither expensive numerical solvers, nor additional penalties to enforce the PDE. LFlows show higher predictive accuracy in density modeling tasks compared to competing models in 2D and 3D, while being computationally efficient. As a real-world application, we model bird migration based on sparse weather radar measurements.

We present anyakrakusuma, an open-source Python library that solves the discrete static Schrödinger bridge problem, the entropically regularized counterpart of optimal transport, through a log-domain Sinkhorn--Knopp iteration and reconstructs the entropic interpolation between two empirical point clouds. The solver is paired with a diagnostic pipeline that characterizes the optimal coupling and the intermediate distributions through information-theoretic and geometric measures. We exercise the library on four idealized planar cases spanning a circle-to-circle dilation, a spiral-to-mixture fragmentation, a rigid reorientation of two moons, and a Lissajous-to-trefoil deformation. The log-domain formulation is necessary rather than merely convenient at the parameters studied, where the cost-to-regularization ratio reaches four hundred and the Gibbs kernel underflows double precision across most of its range; the iteration nonetheless attains a marginal residual of 10^{-9} and unit marginal fidelity in every case. Residual histories decay geometrically over approximately eight decades at per-iteration contraction factors between 0.966 and 0.976, which are local rates near the fixed point that lie many orders of magnitude below the worst-case Hilbert-metric bound. The covariance analysis recovers an imposed ninety-degree reorientation to within 0.07^circ, roughly forty times smaller than its uncertainty, across a masked interval of near-isotropy on which the principal axis is unobservable. The diagnostics are reported with explicit attention to the regimes in which each is well defined, including the differential entropy, which is meaningful only on the open interpolation interval. The presented cases are constructed rather than measured; quantitative application to empirical point clouds requires further study.

The proposed method aims to approximate a solution of a fluid-fluid interaction problem in case of low viscosities. The nonlinear interface condition on the joint boundary allows for this problem to be viewed as a simplified version of the atmosphere-ocean coupling. Thus, the proposed method should be viewed as potentially applicable to air-sea coupled flows in turbulent regime. The method consists of two key ingredients. The geometric averaging approach is used for efficient and stable decoupling of the problem, which would allow for the usage of preexisting codes for the air and sea domain separately, as "black boxes". This is combined with the variational multiscale stabilization technique for treating flows at high Reynolds numbers. We prove the stability and accuracy of the method and provide several numerical tests to assess both the quantitative and qualitative features of the computed solution.

Accurate prediction of Lagrangian trajectories in turbulent flow remains challenging due to limited temporal information in transport functions. This paper shows that surrounding coherent motions sharing the same dynamics carry enough information to provide highly probable trajectories even from sparse temporal observations. The proposed coherent predictor builds on Lagrangian coherent structures (LCSs), the advective transport barriers that govern the cohesive motion of neighbouring particles. Coherent trajectories are quantified using a local segmentation with the finite-time Lyapunov exponents (FTLE). The coherent predictor incorporates information from the particle's position history and neighbouring coherent velocity and acceleration into a novel cost function to predict its trajectory. The proposed cost function follows a physics-informed approach where the position history acts as a data fidelity term and the coherent velocity and acceleration act as physics-based regularisation constraints. We assess our proposed approach using both three-dimensional (3D) synthetic and experimental data of the wake behind a smooth cylinder and two-dimensional (2D) homogeneous isotropic turbulent (HIT) flow. The coherent predictor is deemed generic due to its consistent behaviour regardless of flow dimensions, Reynolds number, and flow topology. Our results show that the optimal cost function parameters can be modelled from the measurement uncertainties, giving lower prediction error and uncertainty than current methods. We see direct signatures of flow topology on the prediction error map, including the cylinder leading edge boundary layer, the sideward shear layers, and the vortex formation structures. These topologies are marked by high Lagrangian gradients and 3D directional motions.

Bilevel optimization enjoys a wide range of applications in hyper-parameter optimization, meta-learning and reinforcement learning. However, bilevel optimization problems are difficult to solve. Recent progress on scalable bilevel algorithms mainly focuses on bilevel optimization problems where the lower-level objective is either strongly convex or unconstrained. In this work, we tackle the bilevel problem through the lens of the penalty method. We show that under certain conditions, the penalty reformulation recovers the solutions of the original bilevel problem. Further, we propose the penalty-based bilevel gradient descent (PBGD) algorithm and establish its finite-time convergence for the constrained bilevel problem without lower-level strong convexity. Experiments showcase the efficiency of the proposed PBGD algorithm.

Rapidly-exploring Random Trees (RRT) and its variations have emerged as a robust and efficient tool for finding collision-free paths in robotic systems. However, adding dynamic constraints makes the motion planning problem significantly harder, as it requires solving two-value boundary problems (computationally expensive) or propagating random control inputs (uninformative). Alternatively, Iterative Discontinuity Bounded A* (iDb-A*), introduced in our previous study, combines search and optimization iteratively. The search step connects short trajectories (motion primitives) while allowing a bounded discontinuity between the motion primitives, which is later repaired in the trajectory optimization step. Building upon these foundations, in this paper, we present iDb-RRT, a sampling-based kinodynamic motion planning algorithm that combines motion primitives and trajectory optimization within the RRT framework. iDb-RRT is probabilistically complete and can be implemented in forward or bidirectional mode. We have tested our algorithm across a benchmark suite comprising 30 problems, spanning 8 different systems, and shown that iDb-RRT can find solutions up to 10x faster than previous methods, especially in complex scenarios that require long trajectories or involve navigating through narrow passages.

We introduce a formal active learning methodology for guiding the placement of Lagrangian observers to infer time-dependent vector fields -- a key task in oceanography, marine science, and ocean engineering -- using a physics-informed spatio-temporal Gaussian process surrogate model. The majority of existing placement campaigns either follow standard `space-filling' designs or relatively ad-hoc expert opinions. A key challenge to applying principled active learning in this setting is that Lagrangian observers are continuously advected through the vector field, so they make measurements at different locations and times. It is, therefore, important to consider the likely future trajectories of placed observers to account for the utility of candidate placement locations. To this end, we present BALLAST: Bayesian Active Learning with Look-ahead Amendment for Sea-drifter Trajectories. We observe noticeable benefits of BALLAST-aided sequential observer placement strategies on both synthetic and high-fidelity ocean current models. In addition, we developed a novel GP inference method -- the Vanilla SPDE Exchange (VaSE) -- to boost the GP posterior sampling efficiency, which is also of independent interest.

As first-order optimization methods become the method of choice for solving large-scale optimization problems, optimization solvers based on first-order algorithms are being built. Such general-purpose solvers must robustly detect infeasible or misspecified problem instances, but the computational complexity of first-order methods for doing so has yet to be formally studied. In this work, we characterize the optimal accelerated rate of infeasibility detection. We show that the standard fixed-point iteration achieves a O(1/k^2) and O(1/k) rates, respectively, on the normalized iterates and the fixed-point residual converging to the infimal displacement vector, while the accelerated fixed-point iteration achieves O(1/k^2) and mathcal{O}(1/k^2) rates. We then provide a matching complexity lower bound to establish that Theta(1/k^2) is indeed the optimal accelerated rate.

Gradient methods have become mainstream techniques for Bi-Level Optimization (BLO) in learning fields. The validity of existing works heavily rely on either a restrictive Lower- Level Strong Convexity (LLSC) condition or on solving a series of approximation subproblems with high accuracy or both. In this work, by averaging the upper and lower level objectives, we propose a single loop Bi-level Averaged Method of Multipliers (sl-BAMM) for BLO that is simple yet efficient for large-scale BLO and gets rid of the limited LLSC restriction. We further provide non-asymptotic convergence analysis of sl-BAMM towards KKT stationary points, and the comparative advantage of our analysis lies in the absence of strong gradient boundedness assumption, which is always required by others. Thus our theory safely captures a wider variety of applications in deep learning, especially where the upper-level objective is quadratic w.r.t. the lower-level variable. Experimental results demonstrate the superiority of our method.

The collisionless Boltzmann equation (CBE) is a fundamental equation that governs the dynamics of a broad range of astrophysical systems from space plasma to star clusters and galaxies. It is computationally expensive to integrate the CBE directly in a multi-dimensional phase space, and thus the applications to realistic astrophysical problems have been limited so far. Recently, Todorova & Steijl (2020) proposed an efficient quantum algorithm to solve the CBE with significantly reduced computational complexity. We extend the algorithm to perform quantum simulations of self-gravitating systems, incorporating the method to calculate gravity with the major Fourier modes of the density distribution extracted from the solution-encoding quantum state. Our method improves the dependency of time and space complexities on Nv , the number of grid points in each velocity coordinate, compared to the classical simulation methods. We then conduct some numerical demonstrations of our method. We first run a 1+1 dimensional test calculation of free streaming motion on 64*64 grids using 13 simulated qubits and validate our method. We then perform simulations of Jeans collapse, and compare the result with analytic and linear theory calculations. It will thus allow us to perform large-scale CBE simulations on future quantum computers.

We introduce Power Bundle Adjustment as an expansion type algorithm for solving large-scale bundle adjustment problems. It is based on the power series expansion of the inverse Schur complement and constitutes a new family of solvers that we call inverse expansion methods. We theoretically justify the use of power series and we prove the convergence of our approach. Using the real-world BAL dataset we show that the proposed solver challenges the state-of-the-art iterative methods and significantly accelerates the solution of the normal equation, even for reaching a very high accuracy. This easy-to-implement solver can also complement a recently presented distributed bundle adjustment framework. We demonstrate that employing the proposed Power Bundle Adjustment as a sub-problem solver significantly improves speed and accuracy of the distributed optimization.

Diffusion models have demonstrated remarkable generation quality but at the cost of numerous function evaluations. Recently, advanced ODE-based solvers have been developed to mitigate the substantial computational demands of reverse-diffusion solving under limited sampling steps. However, these solvers, heavily inspired by Adams-like multistep methods, rely solely on t-related Lagrange interpolation. We show that t-related Lagrange interpolation is suboptimal for diffusion model and reveal a compact search space comprised of time steps and solver coefficients. Building on our analysis, we propose a novel differentiable solver search algorithm to identify more optimal solver. Equipped with the searched solver, rectified-flow models, e.g., SiT-XL/2 and FlowDCN-XL/2, achieve FID scores of 2.40 and 2.35, respectively, on ImageNet256 with only 10 steps. Meanwhile, DDPM model, DiT-XL/2, reaches a FID score of 2.33 with only 10 steps. Notably, our searched solver outperforms traditional solvers by a significant margin. Moreover, our searched solver demonstrates generality across various model architectures, resolutions, and model sizes.

This paper presents Dual Lagrangian Learning (DLL), a principled learning methodology for dual conic optimization proxies. DLL leverages conic duality and the representation power of ML models to provide high-duality, dual-feasible solutions, and therefore valid Lagrangian dual bounds, for linear and nonlinear conic optimization problems. The paper introduces a systematic dual completion procedure, differentiable conic projection layers, and a self-supervised learning framework based on Lagrangian duality. It also provides closed-form dual completion formulae for broad classes of conic problems, which eliminate the need for costly implicit layers. The effectiveness of DLL is demonstrated on linear and nonlinear conic optimization problems. The proposed methodology significantly outperforms a state-of-the-art learning-based method, and achieves 1000x speedups over commercial interior-point solvers with optimality gaps under 0.5\% on average.

Despite the recent advances in the field of computational Schr\"odinger Bridges (SB), most existing SB solvers are still heavy-weighted and require complex optimization of several neural networks. It turns out that there is no principal solver which plays the role of simple-yet-effective baseline for SB just like, e.g., k-means method in clustering, logistic regression in classification or Sinkhorn algorithm in discrete optimal transport. We address this issue and propose a novel fast and simple SB solver. Our development is a smart combination of two ideas which recently appeared in the field: (a) parameterization of the Schr\"odinger potentials with sum-exp quadratic functions and (b) viewing the log-Schr\"odinger potentials as the energy functions. We show that combined together these ideas yield a lightweight, simulation-free and theoretically justified SB solver with a simple straightforward optimization objective. As a result, it allows solving SB in moderate dimensions in a matter of minutes on CPU without a painful hyperparameter selection. Our light solver resembles the Gaussian mixture model which is widely used for density estimation. Inspired by this similarity, we also prove an important theoretical result showing that our light solver is a universal approximator of SBs. Furthemore, we conduct the analysis of the generalization error of our light solver. The code for our solver can be found at https://github.com/ngushchin/LightSB

Orthogonalized-update optimizers such as Muon improve training of matrix-valued parameters, but existing extensions typically either rescale updates after orthogonalization or use heavier whitening-based preconditioners before it. We introduce {\method}, a lightweight family of pre-orthogonalization equilibration schemes for Muon with three forms: two-sided row/column normalization (RC), row normalization (R), and column normalization (C). By rebalancing the momentum matrix before finite-step Newton--Schulz orthogonalization, {\method} improves the geometry seen by orthogonalization. We show that finite-step orthogonalization is governed by the input spectrum, especially stable rank and condition number, and that row/column normalization acts as a zeroth-order surrogate for whitening. For hidden matrix weights, R is the default variant. Theoretically, {\method} (R) retains the standard mathcal O(T^{-1/4}) Muon-type nonconvex stationarity guarantee with decoupled weight decay and a horizon-free diminishing learning-rate schedule, and extends it to finite-step NS5 up to an explicit inexactness constant. In LLaMA2 pretraining on C4, {\method} (R) consistently outperforms Muon on 130M, 350M, and 1B models, with faster convergence and lower validation perplexity. The code is available at the https://github.com/MaeChd/muon-eq{MuonEq codebase}.

Many problems in astrophysics cover multiple orders of magnitude in spatial and temporal scales. While simulating systems that experience rapid changes in these conditions, it is essential to adapt the (time-) step size to capture the behavior of the system during those rapid changes and use a less accurate time step at other, less demanding, moments. We encounter three problems with traditional methods. Firstly, making such changes requires expert knowledge of the astrophysics as well as of the details of the numerical implementation. Secondly, some parameters that determine the time-step size are fixed throughout the simulation, which means that they do not adapt to the rapidly changing conditions of the problem. Lastly, we would like the choice of time-step size to balance accuracy and computation effort. We address these challenges with Reinforcement Learning by training it to select the time-step size dynamically. We use the integration of a system of three equal-mass bodies that move due to their mutual gravity as an example of its application. With our method, the selected integration parameter adapts to the specific requirements of the problem, both in terms of computation time and accuracy while eliminating the expert knowledge needed to set up these simulations. Our method produces results competitive to existing methods and improve the results found with the most commonly-used values of time-step parameter. This method can be applied to other integrators without further retraining. We show that this extrapolation works for variable time-step integrators but does not perform to the desired accuracy for fixed time-step integrators.

Motivated by variational inference methods, we propose a zeroth-order algorithm for solving optimization problems in the space of Gaussian probability measures. The algorithm is based on an interacting system of Gaussian particles that stochastically explore the search space and self-organize around global minima via a consensus-based optimization (CBO) mechanism. Its construction relies on the Linearized Bures-Wasserstein (LBW) space, a novel parametrization of Gaussian measures we introduce for efficient computations. LBW is inspired by linearized optimal transport and preserves key geometric features while enabling computational tractability. We establish well-posedness and study the convergence properties of the particle dynamics via a mean-field approximation. Numerical experiments on variational inference tasks demonstrate the algorithm's robustness and superior performance with respect to deterministic gradient-based method in presence of low-dimensional non log-concave targets.

Bundle adjustment is the common way to solve localization and mapping. It is an iterative process in which a system of non-linear equations is solved using two optimization methods, weighted by a damping factor. In the classic approach, the latter is chosen heuristically by the Levenberg-Marquardt algorithm on each iteration. This might take many iterations, making the process computationally expensive, which might be harmful to real-time applications. We propose to replace this heuristic by viewing the problem in a holistic manner, as a game, and formulating it as a reinforcement-learning task. We set an environment which solves the non-linear equations and train an agent to choose the damping factor in a learned manner. We demonstrate that our approach considerably reduces the number of iterations required to reach the bundle adjustment's convergence, on both synthetic and real-life scenarios. We show that this reduction benefits the classic approach and can be integrated with other bundle adjustment acceleration methods.

This paper presents an equivalence between feasible kinodynamic planning and optimal kinodynamic planning, in that any optimal planning problem can be transformed into a series of feasible planning problems in a state-cost space whose solutions approach the optimum. This transformation gives rise to a meta-algorithm that produces an asymptotically optimal planner, given any feasible kinodynamic planner as a subroutine. The meta-algorithm is proven to be asymptotically optimal, and a formula is derived relating expected running time and solution suboptimality. It is directly applicable to a wide range of optimal planning problems because it does not resort to the use of steering functions or numerical boundary-value problem solvers. On a set of benchmark problems, it is demonstrated to perform, using the EST and RRT algorithms as subroutines, at a superior or comparable level to related planners.

Constraint handling remains a key bottleneck in quantum combinatorial optimization. While slack-variable-based encodings are straightforward, they significantly increase qubit counts and circuit depth, challenging the scalability of quantum solvers. In this work, we investigate a suite of Lagrangian-based optimization techniques including dual ascent, bundle methods, cutting plane approaches, and augmented Lagrangian formulations for solving constrained combinatorial problems on quantum simulators and hardware. Our framework is applied to three representative NP-hard problems: the Travelling Salesman Problem (TSP), the Multi-Dimensional Knapsack Problem (MDKP), and the Maximum Independent Set (MIS). We demonstrate that MDKP and TSP, with their inequality-based or degree-constrained structures, allow for slack-free reformulations, leading to significant qubit savings without compromising performance. In contrast, MIS does not inherently benefit from slack elimination but still gains in feasibility and objective quality from principled Lagrangian updates. We benchmark these methods across classically hard instances, analyzing trade-offs in qubit usage, feasibility, and optimality gaps. Our results highlight the flexibility of Lagrangian formulations as a scalable alternative to naive QUBO penalization, even when qubit savings are not always achievable. This work provides practical insights for deploying constraint-aware quantum optimization pipelines, with applications in logistics, network design, and resource allocation.

We develop a spacetime neural network method with second order optimization for solving quantum dynamics from the high dimensional Schr\"{o}dinger equation. In contrast to the standard iterative first order optimization and the time-dependent variational principle, our approach utilizes the implicit mid-point method and generates the solution for all spatial and temporal values simultaneously after optimization. We demonstrate the method in the Schr\"{o}dinger equation with a self-normalized autoregressive spacetime neural network construction. Future explorations for solving different high dimensional differential equations are discussed.

The Schr\"odinger Bridge (SB) problem offers a powerful framework for combining optimal transport and diffusion models. A promising recent approach to solve the SB problem is the Iterative Markovian Fitting (IMF) procedure, which alternates between Markovian and reciprocal projections of continuous-time stochastic processes. However, the model built by the IMF procedure has a long inference time due to using many steps of numerical solvers for stochastic differential equations. To address this limitation, we propose a novel Discrete-time IMF (D-IMF) procedure in which learning of stochastic processes is replaced by learning just a few transition probabilities in discrete time. Its great advantage is that in practice it can be naturally implemented using the Denoising Diffusion GAN (DD-GAN), an already well-established adversarial generative modeling technique. We show that our D-IMF procedure can provide the same quality of unpaired domain translation as the IMF, using only several generation steps instead of hundreds. We provide the code at https://github.com/Daniil-Selikhanovych/ASBM.

Multiscale problems are ubiquitous in physics. Numerical simulations of such problems by solving partial differential equations (PDEs) at high resolution are computationally too expensive for many-query scenarios, e.g., uncertainty quantification, remeshing applications, topology optimization, and so forth. This limitation has motivated the application of data-driven surrogate models, where the microscale computations are substituted with a surrogate, usually acting as a black-box mapping between macroscale quantities. These models offer significant speedups but struggle with incorporating microscale physical constraints, such as the balance of linear momentum and constitutive models. In this contribution, we propose Equilibrium Neural Operator (EquiNO) as a complementary physics-informed PDE surrogate for predicting microscale physics and compare it with variational physics-informed neural and operator networks. Our framework, applicable to the so-called multiscale FE^{,2}, computations, introduces the FE-OL approach by integrating the finite element (FE) method with operator learning (OL). We apply the proposed FE-OL approach to quasi-static problems of solid mechanics. The results demonstrate that FE-OL can yield accurate solutions even when confronted with a restricted dataset during model development. Our results show that EquiNO achieves speedup factors exceeding 8000-fold compared to traditional methods and offers an optimal balance between data-driven and physics-based strategies.

Batch Bayesian optimisation (BO) is a successful technique for the optimisation of expensive black-box functions. Asynchronous BO can reduce wallclock time by starting a new evaluation as soon as another finishes, thus maximising resource utilisation. To maximise resource allocation, we develop a novel asynchronous BO method, AEGiS (Asynchronous epsilon-Greedy Global Search) that combines greedy search, exploiting the surrogate's mean prediction, with Thompson sampling and random selection from the approximate Pareto set describing the trade-off between exploitation (surrogate mean prediction) and exploration (surrogate posterior variance). We demonstrate empirically the efficacy of AEGiS on synthetic benchmark problems, meta-surrogate hyperparameter tuning problems and real-world problems, showing that AEGiS generally outperforms existing methods for asynchronous BO. When a single worker is available performance is no worse than BO using expected improvement.

Sampling-based algorithms are viewed as practical solutions for high-dimensional motion planning. Recent progress has taken advantage of random geometric graph theory to show how asymptotic optimality can also be achieved with these methods. Achieving this desirable property for systems with dynamics requires solving a two-point boundary value problem (BVP) in the state space of the underlying dynamical system. It is difficult, however, if not impractical, to generate a BVP solver for a variety of important dynamical models of robots or physically simulated ones. Thus, an open challenge was whether it was even possible to achieve optimality guarantees when planning for systems without access to a BVP solver. This work resolves the above question and describes how to achieve asymptotic optimality for kinodynamic planning using incremental sampling-based planners by introducing a new rigorous framework. Two new methods, Stable Sparse-RRT (SST) and SST*, result from this analysis, which are asymptotically near-optimal and optimal, respectively. The techniques are shown to converge fast to high-quality paths, while they maintain only a sparse set of samples, which makes them computationally efficient. The good performance of the planners is confirmed by experimental results using dynamical systems benchmarks, as well as physically simulated robots.

We propose an adaptive step size with an energy approach for a suitable class of preconditioned gradient descent methods. We focus on settings where the preconditioning is applied to address the constraints in optimization problems, such as the Hessian-Riemannian and natural gradient descent methods. More specifically, we incorporate these preconditioned gradient descent algorithms in the recently introduced Adaptive Energy Gradient Descent (AEGD) framework. In particular, we discuss theoretical results on the unconditional energy-stability and convergence rates across three classes of objective functions. Furthermore, our numerical results demonstrate excellent performance of the proposed method on several test bed optimization problems.

We consider stochastic unconstrained bilevel optimization problems when only the first-order gradient oracles are available. While numerous optimization methods have been proposed for tackling bilevel problems, existing methods either tend to require possibly expensive calculations regarding Hessians of lower-level objectives, or lack rigorous finite-time performance guarantees. In this work, we propose a Fully First-order Stochastic Approximation (F2SA) method, and study its non-asymptotic convergence properties. Specifically, we show that F2SA converges to an epsilon-stationary solution of the bilevel problem after epsilon^{-7/2}, epsilon^{-5/2}, and epsilon^{-3/2} iterations (each iteration using O(1) samples) when stochastic noises are in both level objectives, only in the upper-level objective, and not present (deterministic settings), respectively. We further show that if we employ momentum-assisted gradient estimators, the iteration complexities can be improved to epsilon^{-5/2}, epsilon^{-4/2}, and epsilon^{-3/2}, respectively. We demonstrate even superior practical performance of the proposed method over existing second-order based approaches on MNIST data-hypercleaning experiments.

The problem of computing optimal orthogonal approximation to a given matrix has attracted growing interest in machine learning. Notable applications include the recent Muon optimizer or Riemannian optimization on the Stiefel manifold. Among existing approaches, the Newton-Schulz iteration has emerged as a particularly effective solution, as it relies solely on matrix multiplications and thus achieves high computational efficiency on GPU hardware. Despite its efficiency, the method has inherent limitations - its coefficients are fixed and thus not optimized for a given matrix. In this paper we address this issue by proposing a Chebyshev-optimized version of Newton-Schulz (CANS). Based on the Chebyshev's alternance theorem, we theoretically derive optimal coefficients for the 3-rd order Newton-Schulz iteration and apply a Remez algorithm to compute optimal higher-degree polynomials. We leverage these polynomials to construct controlled approximate orthogonalization schemes, which is of interest in deep learning applications. Practically, we demonstrate the method's effectiveness in two key applications: orthogonalization in the Muon optimizer, and providing an efficient retraction alternative for Riemannian optimization on the Stiefel manifold.

In computer-aided engineering design, the goal of a designer is to find an optimal design on a given requirement using the numerical simulator in loop with an optimization method. In this design optimization process, a good design optimization process is one that can reduce the time from inception to design. In this work, we take a class of design problem, that is computationally cheap to evaluate but has high dimensional design space. In such cases, traditional surrogate-based optimization does not offer any benefits. In this work, we propose an alternative way to use ML model to surrogate the design process that formulates the search problem as an inverse problem and can save time by finding the optimal design or at least a good initial seed design for optimization. By using this trained surrogate model with the traditional optimization method, we can get the best of both worlds. We call this as Surrogate Assisted Optimization (SAO)- a hybrid approach by mixing ML surrogate with the traditional optimization method. Empirical evaluations of propeller design problems show that a better efficient design can be found in fewer evaluations using SAO.

Recently, the impressive empirical success of policy gradient (PG) methods has catalyzed the development of their theoretical foundations. Despite the huge efforts directed at the design of efficient stochastic PG-type algorithms, the understanding of their convergence to a globally optimal policy is still limited. In this work, we develop improved global convergence guarantees for a general class of Fisher-non-degenerate parameterized policies which allows to address the case of continuous state action spaces. First, we propose a Normalized Policy Gradient method with Implicit Gradient Transport (N-PG-IGT) and derive a mathcal{O}(varepsilon^{-2.5}) sample complexity of this method for finding a global varepsilon-optimal policy. Improving over the previously known mathcal{O}(varepsilon^{-3}) complexity, this algorithm does not require the use of importance sampling or second-order information and samples only one trajectory per iteration. Second, we further improve this complexity to mathcal{mathcal{O} }(varepsilon^{-2}) by considering a Hessian-Aided Recursive Policy Gradient ((N)-HARPG) algorithm enhanced with a correction based on a Hessian-vector product. Interestingly, both algorithms are (i) simple and easy to implement: single-loop, do not require large batches of trajectories and sample at most two trajectories per iteration; (ii) computationally and memory efficient: they do not require expensive subroutines at each iteration and can be implemented with memory linear in the dimension of parameters.

The Entropic Optimal Transport (EOT) problem and its dynamic counterpart, the Schrödinger bridge (SB) problem, play an important role in modern machine learning, linking generative modeling with optimal transport theory. While recent advances in discrete diffusion and flow models have sparked growing interest in applying SB methods to discrete domains, there is still no reliable way to evaluate how well these methods actually solve the underlying problem. We address this challenge by introducing a benchmark for SB on discrete spaces. Our construction yields pairs of probability distributions with analytically known SB solutions, enabling rigorous evaluation. As a byproduct of building this benchmark, we obtain two new SB algorithms, DLightSB and DLightSB-M, and additionally extend prior related work to construct the α-CSBM algorithm. We demonstrate the utility of our benchmark by evaluating both existing and new solvers in high-dimensional discrete settings. This work provides the first step toward proper evaluation of SB methods on discrete spaces, paving the way for more reproducible future studies.

In this paper, we propose an adaptive high-order method for hyperbolic systems of conservation laws. The proposed method is based on a dual formulation approach: Two numerical solutions, corresponding to conservative and nonconservative formulations of the same system, are evolved simultaneously. Since nonconservative schemes are known to produce nonphysical weak solutions near discontinuities, we exploit the difference between these two solutions to construct a smoothness indicator (SI). In smooth regions, the difference between the conservative and nonconservative solutions is of the same order as the truncation error of the underlying discretization, whereas in nonsmooth regions, it is {cal O}(1). We apply this idea to the Euler equations of gas dynamics and define the SI using differences in the momentum and pressure variables. This choice allows us to further distinguish neighborhoods of contact discontinuities from other nonsmooth parts of the computed solution. The resulting classification is used to adaptively select numerical discretizations. In the vicinities of contact discontinuities, we employ the low-dissipation central-upwind numerical flux and a second-order piecewise linear reconstruction with the slopes computed using an overcompressive SBM limiter. Elsewhere, we use an alternative weighted essentially non-oscillatory (A-WENO) framework with the central-upwind finite-volume numerical fluxes and either unlimited (in smooth regions) or Ai-WENO-Z (in the nonsmooth regions away from contact discontinuities) fifth-order interpolation. Numerical results for the one- and two-dimensional compressible Euler equations show that the proposed adaptive method improves both the computational efficiency and resolution of complex flow features compared with the non-adaptive fifth-order A-WENO scheme.

In this paper, we study the existence and uniqueness of solutions to the Euler equations with initial conditions that exhibit analytic regularity near the boundary and Sobolev regularity away from it. A key contribution of this work is the introduction of the diamond-analyticity framework, which captures the spatial decay of the analyticity radius in a structured manner, improving upon uniform analyticity approaches. We employ the Leray projection and a nonstandard mollification technique to demonstrate that the quotient between the imaginary and real parts of the analyticity radius remains unrestricted, thus extending the analyticity persistence results beyond traditional constraints. Our methodology combines analytic-Sobolev estimates with an iterative scheme which is nonstandard in the Cauchy-Kowalevskaya framework, ensuring rigorous control over the evolution of the solution. These results contribute to a deeper understanding of the interplay between analyticity and boundary effects in fluid equations. They might have implications for the study of the inviscid limit of the Navier-Stokes equations and the role of complex singularities in fluid dynamics.

The Reduced Basis Method can be exploited in an efficient way only if the so-called affine dependence assumption on the operator and right-hand side of the considered problem with respect to the parameters is satisfied. When it is not, the Empirical Interpolation Method is usually used to recover this assumption approximately. In both cases, the Reduced Basis Method requires to access and modify the assembly routines of the corresponding computational code, leading to an intrusive procedure. In this work, we derive variants of the EIM algorithm and explain how they can be used to turn the Reduced Basis Method into a nonintrusive procedure. We present examples of aeroacoustic problems solved by integral equations and show how our algorithms can benefit from the linear algebra tools available in the considered code.

Many problems in machine learning involve bilevel optimization (BLO), including hyperparameter optimization, meta-learning, and dataset distillation. Bilevel problems consist of two nested sub-problems, called the outer and inner problems, respectively. In practice, often at least one of these sub-problems is overparameterized. In this case, there are many ways to choose among optima that achieve equivalent objective values. Inspired by recent studies of the implicit bias induced by optimization algorithms in single-level optimization, we investigate the implicit bias of gradient-based algorithms for bilevel optimization. We delineate two standard BLO methods -- cold-start and warm-start -- and show that the converged solution or long-run behavior depends to a large degree on these and other algorithmic choices, such as the hypergradient approximation. We also show that the inner solutions obtained by warm-start BLO can encode a surprising amount of information about the outer objective, even when the outer parameters are low-dimensional. We believe that implicit bias deserves as central a role in the study of bilevel optimization as it has attained in the study of single-level neural net optimization.

This paper investigates the global convergence of stepsized Newton methods for convex functions. We propose several simple stepsize schedules with fast global convergence guarantees, up to O (k^{-3}), nearly matching lower complexity bounds Omega (k^{-3.5}) of second-order methods. For cases with multiple plausible smoothness parameterizations or an unknown smoothness constant, we introduce a stepsize backtracking procedure that ensures convergence as if the optimal smoothness parameters were known.

We consider the problem of designing a smooth trajectory that traverses a sequence of convex sets in minimum time, while satisfying given velocity and acceleration constraints. This problem is naturally formulated as a nonconvex program. To solve it, we propose a biconvex method that quickly produces an initial trajectory and iteratively refines it by solving two convex subproblems in alternation. This method is guaranteed to converge, returns a feasible trajectory even if stopped early, and does not require the selection of any line-search or trust-region parameter. Exhaustive experiments show that our method finds high-quality trajectories in a fraction of the time of state-of-the-art solvers for nonconvex optimization. In addition, it achieves runtimes comparable to industry-standard waypoint-based motion planners, while consistently designing lower-duration trajectories than existing optimization-based planners.

This project focuses on a method to extract a frequency comb in mechanical means, for general interest and numerous practical applications in MEMS. The method of execution is the implementation of a beam that is exhibiting non-linear dynamics that is perturbed and analyzed for its transverse vibrations. The perturbation is an external harmonic driver with a chosen small amplitude and frequency (which is slightly detuned from the beam eigenfrequency), that when engaged with the unperturbed beam oscillations, causes it reach a state of "injection pulling" - an effect that occurs when one harmonic oscillator is coupled with a second one and causes it to oscillate in a frequency near its own. This causes the beam to reach SNIC bifurcation, rendering a frequency comb as desired. Theoretical analysis showed that the problem can be modelled using a non-linear equation of the beam, that translates to a form of the non-linear Duffing equation. While a solution to the dynamics function of the beam is hard to obtain in practice due to mathematical difficulties, a slow evolution model is suggested that is composed of functions of a amplitude and phase. Using several additional mathematical assumptions, the amplitude is seen to be related to the phase, while the phase equation solution is seen to be of the form of Adler's equation. These assumptions ultimately reduce the entire behaviour of the beam to a relatively simple solution to the Adler equation, which has a known analytical solution. Computerized numerical simulations are run on it to check the results and compare them to the theory and desired outcome. The results agreed with the theory and produce the expected frequency comb, showing the assumptions to be valid in extracting the comb.

The conjugate gradient method is a crucial first-order optimization method that generally converges faster than the steepest descent method, and its computational cost is much lower than that of second-order methods. However, while various types of conjugate gradient methods have been studied in Euclidean spaces and on Riemannian manifolds, there is little study for those in distributed scenarios. This paper proposes a decentralized Riemannian conjugate gradient descent (DRCGD) method that aims at minimizing a global function over the Stiefel manifold. The optimization problem is distributed among a network of agents, where each agent is associated with a local function, and the communication between agents occurs over an undirected connected graph. Since the Stiefel manifold is a non-convex set, a global function is represented as a finite sum of possibly non-convex (but smooth) local functions. The proposed method is free from expensive Riemannian geometric operations such as retractions, exponential maps, and vector transports, thereby reducing the computational complexity required by each agent. To the best of our knowledge, DRCGD is the first decentralized Riemannian conjugate gradient algorithm to achieve global convergence over the Stiefel manifold.

Most Bundle Adjustment (BA) solvers like the Levenberg-Marquardt algorithm require a good initialization. Instead, initialization-free BA remains a largely uncharted territory. The under-explored Variable Projection algorithm (VarPro) exhibits a wide convergence basin even without initialization. Coupled with object space error formulation, recent works have shown its ability to solve small-scale initialization-free bundle adjustment problem. To make such initialization-free BA approaches scalable, we introduce Power Variable Projection (PoVar), extending a recent inverse expansion method based on power series. Importantly, we link the power series expansion to Riemannian manifold optimization. This projective framework is crucial to solve large-scale bundle adjustment problems without initialization. Using the real-world BAL dataset, we experimentally demonstrate that our solver achieves state-of-the-art results in terms of speed and accuracy. To our knowledge, this work is the first to address the scalability of BA without initialization opening new venues for initialization-free structure-from-motion.

A finite difference scheme is used to develop a numerical method to solve the flow of an unbounded viscoelastic fluid with zero to moderate inertia around a prolate spheroidal particle. The equations are written in prolate spheroidal coordinates, and the shape of the particle is exactly resolved as one of the coordinate surfaces representing the inner boundary of the computational domain. As the prolate spheroidal grid is naturally clustered near the particle surface, good resolution is obtained in the regions where the gradients of relevant flow variables are most significant. This coordinate system also allows large domain sizes with a reasonable number of mesh points to simulate unbounded fluid around a particle. Changing the aspect ratio of the inner computational boundary enables simulations of different particle shapes ranging from a sphere to a slender fiber. Numerical studies of the latter particle shape allow testing of slender body theories. The mass and momentum equations are solved with a Schur complement approach allowing us to solve the zero inertia case necessary to isolate the viscoelastic effects. The singularities associated with the coordinate system are overcome using L'Hopital's rule. A straightforward imposition of conditions representing a time-varying combination of linear flows on the outer boundary allows us to study various flows with the same computational domain geometry. {For the special but important case of zero fluid and particle inertia we obtain a novel formulation that satisfies the force- and torque-free constraint in an iteration-free manner.} The numerical method is demonstrated for various flows of Newtonian and viscoelastic fluids around spheres and spheroids (including those with large aspect ratio). Good agreement is demonstrated with existing theoretical and numerical results.

In recent years, bilevel optimization (BLO) has attracted significant attention for its broad applications in machine learning. However, most existing works on BLO remain confined to the single-task setting and rely on the lower-level strong convexity assumption, which significantly restricts their applicability to modern machine learning problems of growing complexity. In this paper, we make the first attempt to extend BLO to the multi-task setting under a relaxed lower-level general convexity (LLGC) assumption. To this end, we reformulate the multi-task bilevel learning (MTBL) problem with LLGC into an equality constrained multi-objective optimization (ECMO) problem. However, ECMO itself is a new problem that has not yet been studied in the literature. To address this gap, we first establish a new Karush-Kuhn-Tucker (KKT)-based Pareto stationarity as the convergence criterion for ECMO algorithm design. Based on this foundation, we propose a weighted Chebyshev (WC)-penalty algorithm that achieves a finite-time convergence rate of O(ST^{-1{2}) to KKT-based Pareto stationarity in both deterministic and stochastic settings, where S denotes the number of objectives, and T is the total iterations. Moreover, by varying the preference vector over the S-dimensional simplex, our WC-penalty method systematically explores the Pareto front. Finally, solutions to the ECMO problem translate directly into solutions for the original MTBL problem, thereby closing the loop between these two foundational optimization frameworks.

In this paper, we consider non-convex multi-block bilevel optimization (MBBO) problems, which involve mgg 1 lower level problems and have important applications in machine learning. Designing a stochastic gradient and controlling its variance is more intricate due to the hierarchical sampling of blocks and data and the unique challenge of estimating hyper-gradient. We aim to achieve three nice properties for our algorithm: (a) matching the state-of-the-art complexity of standard BO problems with a single block; (b) achieving parallel speedup by sampling I blocks and sampling B samples for each sampled block per-iteration; (c) avoiding the computation of the inverse of a high-dimensional Hessian matrix estimator. However, it is non-trivial to achieve all of these by observing that existing works only achieve one or two of these properties. To address the involved challenges for achieving (a, b, c), we propose two stochastic algorithms by using advanced blockwise variance-reduction techniques for tracking the Hessian matrices (for low-dimensional problems) or the Hessian-vector products (for high-dimensional problems), and prove an iteration complexity of O(mepsilon^{-3I(I<m)}{II} + mepsilon^{-3}{IB}) for finding an epsilon-stationary point under appropriate conditions. We also conduct experiments to verify the effectiveness of the proposed algorithms comparing with existing MBBO algorithms.

Topology optimization (TO) provides a principled mathematical approach for optimizing the performance of a structure by designing its material spatial distribution in a pre-defined domain and subject to a set of constraints. The majority of existing TO approaches leverage numerical solvers for design evaluations during the optimization and hence have a nested nature and rely on discretizing the design variables. Contrary to these approaches, herein we develop a new class of TO methods based on the framework of Gaussian processes (GPs) whose mean functions are parameterized via deep neural networks. Specifically, we place GP priors on all design and state variables to represent them via parameterized continuous functions. These GPs share a deep neural network as their mean function but have as many independent kernels as there are state and design variables. We estimate all the parameters of our model in a single for loop that optimizes a penalized version of the performance metric where the penalty terms correspond to the state equations and design constraints. Attractive features of our approach include (1) having a built-in continuation nature since the performance metric is optimized at the same time that the state equations are solved, and (2) being discretization-invariant and accommodating complex domains and topologies. To test our method against conventional TO approaches implemented in commercial software, we evaluate it on four problems involving the minimization of dissipated power in Stokes flow. The results indicate that our approach does not need filtering techniques, has consistent computational costs, and is highly robust against random initializations and problem setup.

It is well known that the reversibility of Stokes flow makes it difficult for small microorganisms to swim. Inertial effects break this reversibility, allowing new mechanisms of propulsion and feeding. Therefore it is important to understand the effects of unsteady and fluid inertia on the dynamics of microorganisms in flow. In this work, we show how to translate known inertial effects for non-motile organisms to motile ones, from passive to active particles. The method relies on a principle used earlier by Legendre and Magnaudet (1997) to deduce inertial corrections to the lift force on a bubble from the inertial drag on a solid sphere, using the fact that small inertial effects are determined by the far field of the disturbance flow. The method allows for example to compute the inertial effect of unsteady fluid accelerations on motile organisms, and the inertial forces such organisms experience in steady shear flow. We explain why the method fails to describe the effect of convective fluid inertia.

Implicit Neural Spatial Representation (INSR) has emerged as an effective representation of spatially-dependent vector fields. This work explores solving time-dependent PDEs with INSR. Classical PDE solvers introduce both temporal and spatial discretizations. Common spatial discretizations include meshes and meshless point clouds, where each degree-of-freedom corresponds to a location in space. While these explicit spatial correspondences are intuitive to model and understand, these representations are not necessarily optimal for accuracy, memory usage, or adaptivity. Keeping the classical temporal discretization unchanged (e.g., explicit/implicit Euler), we explore INSR as an alternative spatial discretization, where spatial information is implicitly stored in the neural network weights. The network weights then evolve over time via time integration. Our approach does not require any training data generated by existing solvers because our approach is the solver itself. We validate our approach on various PDEs with examples involving large elastic deformations, turbulent fluids, and multi-scale phenomena. While slower to compute than traditional representations, our approach exhibits higher accuracy and lower memory consumption. Whereas classical solvers can dynamically adapt their spatial representation only by resorting to complex remeshing algorithms, our INSR approach is intrinsically adaptive. By tapping into the rich literature of classic time integrators, e.g., operator-splitting schemes, our method enables challenging simulations in contact mechanics and turbulent flows where previous neural-physics approaches struggle. Videos and codes are available on the project page: http://www.cs.columbia.edu/cg/INSR-PDE/

The Hilfer fractional derivative generalizes and interpolates between the commonly used Riemann-Liouville and Caputo fractional derivative. In general, solutions to Hilfer fractional derivative initial value problems are singular for t downarrow t_0, providing a challenge in numerical approximation. In this work, we present a Bernstein splines method to obtain accurate approximations to solutions of nonlinear Hilfer fractional derivative initial value problems, including solutions with singular behavior. We provide explicit convergence requirements and asymptotic convergence rates to analytical solutions. Moreover, the method is efficiently implemented, using a vectorized approach and parallelization in polynomial order. Numerical experiments show empirical convergence corresponding to analytical results and a significantly higher accuracy compared to the commonly used fractional Adams-Bashforth-Moulton predictor-corrector method. Furthermore, our method is able to simulate nonlinear systems with Hilfer fractional derivatives, as demonstrated by the application to the fractional Van der Pol oscillator.

Path-velocity decomposition is an intuitive yet powerful approach to address the complexity of kinodynamic motion planning. The difficult trajectory planning problem is solved in two separate, simpler, steps: first, find a path in the configuration space that satisfies the geometric constraints (path planning), and second, find a time-parameterization of that path satisfying the kinodynamic constraints. A fundamental requirement is that the path found in the first step should be time-parameterizable. Most existing works fulfill this requirement by enforcing quasi-static constraints in the path planning step, resulting in an important loss in completeness. We propose a method that enables path-velocity decomposition to discover truly dynamic motions, i.e. motions that are not quasi-statically executable. At the heart of the proposed method is a new algorithm -- Admissible Velocity Propagation -- which, given a path and an interval of reachable velocities at the beginning of that path, computes exactly and efficiently the interval of all the velocities the system can reach after traversing the path while respecting the system kinodynamic constraints. Combining this algorithm with usual sampling-based planners then gives rise to a family of new trajectory planners that can appropriately handle kinodynamic constraints while retaining the advantages associated with path-velocity decomposition. We demonstrate the efficiency of the proposed method on some difficult kinodynamic planning problems, where, in particular, quasi-static methods are guaranteed to fail.

In nature, symmetry governs regularities, while symmetry breaking brings texture. In artificial neural networks, symmetry has been a central design principle to efficiently capture regularities in the world, but the role of symmetry breaking is not well understood. Here, we develop a theoretical framework to study the "geometry of learning dynamics" in neural networks, and reveal a key mechanism of explicit symmetry breaking behind the efficiency and stability of modern neural networks. To build this understanding, we model the discrete learning dynamics of gradient descent using a continuous-time Lagrangian formulation, in which the learning rule corresponds to the kinetic energy and the loss function corresponds to the potential energy. Then, we identify "kinetic symmetry breaking" (KSB), the condition when the kinetic energy explicitly breaks the symmetry of the potential function. We generalize Noether's theorem known in physics to take into account KSB and derive the resulting motion of the Noether charge: "Noether's Learning Dynamics" (NLD). Finally, we apply NLD to neural networks with normalization layers and reveal how KSB introduces a mechanism of "implicit adaptive optimization", establishing an analogy between learning dynamics induced by normalization layers and RMSProp. Overall, through the lens of Lagrangian mechanics, we have established a theoretical foundation to discover geometric design principles for the learning dynamics of neural networks.

The Cosmic Microwave Background (CMB) radiation B mode polarization signal contains the unique signature of primordial metric perturbations produced during the inflation. The separation of the weak CMB B-mode signal from strong foreground contamination in observed maps is a complex task, and proposed new generation low noise satellite missions compete with the weak signal level of this gravitational background. In this article, for the first time, we employ a foreground model-independent internal linear combination (ILC) method to reconstruct the CMB B mode signal using simulated observations over large angular scales of the sky of 6 frequency bands of future generation CMB mission Probe of Inflation and Cosmic Origins (PICO). We estimate the joint CMB B mode posterior density following the interleaving Gibbs steps of B mode angular power spectrum and cleaned map samples using the ILC method. We extend and improve the earlier reported Bayesian ILC method to analyze weak CMB B mode reconstruction by introducing noise bias corrections at two stages during the ILC weight estimation. By performing 200 Monte Carlo simulations of the Bayesian ILC method, we find that our method can reconstruct the CMB signals and the joint posterior density accurately over large angular scales of the sky. We estimate Blackwell-Rao statistics of the marginal density of CMB B mode angular power spectrum and use them to estimate the joint density of scalar to tensor ratio r and a lensing power spectrum amplitude A^{lens}. Using 200 Monte Carlo simulations of the delensing approach, we find that our method can achieve an unbiased detection of the primordial gravitational wave signal r with more than 8σ significance for levels of r geqslant 0.01.

This study introduces amangkurat, an open-source Python library designed for the robust numerical simulation of relativistic scalar field dynamics governed by the nonlinear Klein-Gordon equation in (1+1)D spacetime. The software implements a hybrid computational strategy that couples Fourier pseudo-spectral spatial discretization with a symplectic Størmer-Verlet temporal integrator, ensuring both exponential spatial convergence for smooth solutions and long-term preservation of Hamiltonian structure. To optimize performance, the solver incorporates adaptive timestepping based on Courant-Friedrichs-Lewy (CFL) stability criteria and utilizes Just-In-Time (JIT) compilation for parallelized force computation. The library's capabilities are validated across four canonical physical regimes: dispersive linear wave propagation, static topological kink preservation in phi-fourth theory, integrable breather dynamics in the sine-Gordon model, and non-integrable kink-antikink collisions. Beyond standard numerical validation, this work establishes a multi-faceted analysis framework employing information-theoretic entropy metrics (Shannon, Rényi, and Tsallis), kernel density estimation, and phase space reconstruction to quantify the distinct phenomenological signatures of these regimes. Statistical hypothesis testing confirms that these scenarios represent statistically distinguishable dynamical populations. Benchmarks on standard workstation hardware demonstrate that the implementation achieves high computational efficiency, making it a viable platform for exploratory research and education in nonlinear field theory.

This paper introduces an advanced Computational Analytical Micromechanics (CAM) framework for linear thermoelastic composites (CMs) with periodic microstructures. The approach is based on an exact new Additive General Integral Equation (AGIE), formulated for compactly supported loading conditions, such as body forces and localized thermal effects (for example laser heating). In addition, new general integral equations (GIEs) are established for arbitrary mechanical and thermal loading. A unified iterative scheme is developed for solving the static AGIEs, where the compact support of loading serves as a new fundamental training parameter. At the core of the methodology lies a generalized Representative Volume Element (RVE) concept that extends Hill classical definition of the RVE. Unlike conventional RVEs, this generalized RVE is not fixed geometrically but emerges naturally from the characteristic scale of localized loading, thereby reducing the analysis of an infinite periodic medium to a finite, data-driven domain. This formulation automatically filters out nonrepresentative subsets of effective parameters while eliminating boundary effects, edge artifacts, and finite-size sample dependencies. Furthermore, the AGIE-based CAM framework integrates seamlessly with machine learning (ML) and neural network (NN) architectures, supporting the development of accurate, physics-informed surrogate nonlocal operators.

We propose a novel neural algorithm for the fundamental problem of computing the entropic optimal transport (EOT) plan between continuous probability distributions which are accessible by samples. Our algorithm is based on the saddle point reformulation of the dynamic version of EOT which is known as the Schr\"odinger Bridge problem. In contrast to the prior methods for large-scale EOT, our algorithm is end-to-end and consists of a single learning step, has fast inference procedure, and allows handling small values of the entropy regularization coefficient which is of particular importance in some applied problems. Empirically, we show the performance of the method on several large-scale EOT tasks. https://github.com/ngushchin/EntropicNeuralOptimalTransport

We derive quantitatively the Harnack inequalities for kinetic integro-differential equations. This implies Hölder continuity. Our method is based on trajectories and exploits a term arising due to the non-locality in the energy estimate. This permits to quantitatively prove the intermediate value lemma for the full range of non-locality parameter s in (0, 1). Our results recover the results from Imbert and Silvestre [22] for the inhomogeneous Boltzmann equation in the non-cutoff case. The paper is self-contained.

A common pipeline in learning-based control is to iteratively estimate a model of system dynamics, and apply a trajectory optimization algorithm - e.g.~iLQR - on the learned model to minimize a target cost. This paper conducts a rigorous analysis of a simplified variant of this strategy for general nonlinear systems. We analyze an algorithm which iterates between estimating local linear models of nonlinear system dynamics and performing iLQR-like policy updates. We demonstrate that this algorithm attains sample complexity polynomial in relevant problem parameters, and, by synthesizing locally stabilizing gains, overcomes exponential dependence in problem horizon. Experimental results validate the performance of our algorithm, and compare to natural deep-learning baselines.

We develop regularity theory for critical points of variational integrals defined on Hessian spaces of functions on open, bounded subdomains of R^n, under compactly supported variations. The critical point solves a fourth order nonlinear equation in double divergence form. We show that for smooth convex functionals, a W^{2,infty} critical point with bounded Hessian is smooth provided that its Hessian has a small bounded mean oscillation (BMO). We deduce that the interior singular set of a critical point has Hausdorff dimension at most n-p_0, for some p_0 in (2,3). We state some applications of our results to variational problems in Lagrangian geometry. Finally, we use the Hamiltonian stationary equation to demonstrate the importance of our assumption on the a priori regularity of the critical point.

Tobasco et al. [Physics Letters A, 382:382-386, 2018; see https://doi.org/10.1016/j.physleta.2017.12.023] recently suggested that trajectories of ODE systems that optimize the infinite-time average of a certain observable can be localized using sublevel sets of a function that arise when bounding such averages using so-called auxiliary functions. In this paper we demonstrate that this idea is viable and allows for the computation of extremal unstable periodic orbits (UPOs) for polynomial ODE systems. First, we prove that polynomial optimization is guaranteed to produce auxiliary functions that yield near-sharp bounds on time averages, which is required in order to localize the extremal orbit accurately. Second, we show that points inside the relevant sublevel sets can be computed efficiently through direct nonlinear optimization. Such points provide good initial conditions for UPO computations. As a proof of concept, we then combine these methods with a single-shooting Newton-Raphson algorithm to study extremal UPOs for a nine-dimensional model of sinusoidally forced shear flow. We discover three previously unknown families of UPOs, one of which simultaneously minimizes the mean energy dissipation rate and maximizes the mean perturbation energy relative to the laminar state for Reynolds numbers approximately between 81.24 and 125.

We propose a physics-informed neural particle method (PINN--PM) for the spatially homogeneous Landau equation. The method adopts a Lagrangian interacting-particle formulation and jointly parameterizes the time-dependent score and the characteristic flow map with neural networks. Instead of advancing particles through explicit time stepping, the Landau dynamics is enforced via a continuous-time residual defined along particle trajectories. This design removes time-discretization error and yields a mesh-free solver that can be queried at arbitrary times without sequential integration. We establish a rigorous stability analysis in an L^2_v framework. The deviation between learned and exact characteristics is controlled by three interpretable sources: (i) score approximation error, (ii) empirical particle approximation error, and (iii) the physics residual of the neural flow. This trajectory estimate propagates to density reconstruction, where we derive an L^2_v error bound for kernel density estimators combining classical bias--variance terms with a trajectory-induced contribution. Using Hyvarinen's identity, we further relate the oracle score-matching gap to the L^2_v score error and show that the empirical loss concentrates at the Monte Carlo rate, yielding computable a posteriori accuracy certificates. Numerical experiments on analytical benchmarks, including the two- and three-dimensional BKW solutions, as well as reference-free configurations, demonstrate stable transport, preservation of macroscopic invariants, and competitive or improved accuracy compared with time-stepping score-based particle and blob methods while using significantly fewer particles.

Bilevel optimization has shown its utility across various machine learning settings, yet most algorithms in practice require second-order information, making it challenging to scale them up. Only recently, a paradigm of first-order algorithms has emerged in the theoretical literature, capable of effectively addressing bilevel optimization problems. Nevertheless, the practical efficiency of this paradigm remains unverified, particularly in the context of large language models (LLMs). This paper introduces the first scalable instantiation of this paradigm called ScaleBiO, focusing on bilevel optimization for large-scale LLM data reweighting. By combining with a recently proposed memory-efficient training technique called LISA, our novel algorithm allows the paradigm to scale to sim30B-sized LLMs on 8timesH100 GPUs, marking the first successful application of bilevel optimization under practical scenarios for large-sized LLMs. Empirically, extensive experiments on data reweighting verify the effectiveness of ScaleBiO for different-scaled models, including Llama-3-8B, Gemma-2-9B, Qwen-2-7B, and Qwen-2.5-32B, where bilevel optimization succeeds in instruction-following and math reasoning tasks, outperforming several popular baselines, including uniform sampling, influence-aware data filtering, and reference-model-based sampling methods. Theoretically, ScaleBiO ensures the optimality of the learned data weights, along with a convergence guarantee matching the conventional first-order bilevel optimization paradigm on smooth and strongly convex objectives.

Accurately predicting the future fluid is important to extensive areas, such as meteorology, oceanology and aerodynamics. However, since the fluid is usually observed from an Eulerian perspective, its active and intricate dynamics are seriously obscured and confounded in static grids, bringing horny challenges to the prediction. This paper introduces a new Lagrangian-guided paradigm to tackle the tanglesome fluid dynamics. Instead of solely predicting the future based on Eulerian observations, we propose the Eulerian-Lagrangian Dual Recurrent Network (EuLagNet), which captures multiscale fluid dynamics by tracking movements of adaptively sampled key particles on multiple scales and integrating dynamics information over time. Concretely, a EuLag Block is presented to communicate the learned Eulerian and Lagrangian features at each moment and scale, where the motion of tracked particles is inferred from Eulerian observations and their accumulated dynamics information is incorporated into Eulerian fields to guide future prediction. Tracking key particles not only provides a clear and interpretable clue for fluid dynamics but also makes our model free from modeling complex correlations among massive grids for better efficiency. Experimentally, EuLagNet excels in three challenging fluid prediction tasks, covering both 2D and 3D, simulated and real-world fluids.

In machine learning applications, it is well known that carefully designed learning rate (step size) schedules can significantly improve the convergence of commonly used first-order optimization algorithms. Therefore how to set step size adaptively becomes an important research question. A popular and effective method is the Polyak step size, which sets step size adaptively for gradient descent or stochastic gradient descent without the need to estimate the smoothness parameter of the objective function. However, there has not been a principled way to generalize the Polyak step size for algorithms with momentum accelerations. This paper presents a general framework to set the learning rate adaptively for first-order optimization methods with momentum, motivated by the derivation of Polyak step size. It is shown that the resulting methods are much less sensitive to the choice of momentum parameter and may avoid the oscillation of the heavy-ball method on ill-conditioned problems. These adaptive step sizes are further extended to the stochastic settings, which are attractive choices for stochastic gradient descent with momentum. Our methods are demonstrated to be more effective for stochastic gradient methods than prior adaptive step size algorithms in large-scale machine learning tasks.

We present MovingParts, a NeRF-based method for dynamic scene reconstruction and part discovery. We consider motion as an important cue for identifying parts, that all particles on the same part share the common motion pattern. From the perspective of fluid simulation, existing deformation-based methods for dynamic NeRF can be seen as parameterizing the scene motion under the Eulerian view, i.e., focusing on specific locations in space through which the fluid flows as time passes. However, it is intractable to extract the motion of constituting objects or parts using the Eulerian view representation. In this work, we introduce the dual Lagrangian view and enforce representations under the Eulerian/Lagrangian views to be cycle-consistent. Under the Lagrangian view, we parameterize the scene motion by tracking the trajectory of particles on objects. The Lagrangian view makes it convenient to discover parts by factorizing the scene motion as a composition of part-level rigid motions. Experimentally, our method can achieve fast and high-quality dynamic scene reconstruction from even a single moving camera, and the induced part-based representation allows direct applications of part tracking, animation, 3D scene editing, etc.

We provide a rigorous derivation of Boltzmann's kinetic equation from the hard sphere system for rarefied gas, which is valid for arbitrarily long times, as long as the solution to the Boltzmann equation exists. This extends Lanford's landmark theorem (1975), which justifies this derivation for a sufficiently short time. In a companion paper (arXiv:2503.01800), we connect this derivation to existing literature on hydrodynamic limits. This completes the resolution of Hilbert's Sixth Problem pertaining to the derivation of fluid equations from Newton's laws, in the case of a rarefied, hard sphere gas. The general strategy follows the paradigm introduced by the first two authors for the long-time derivation of the wave kinetic equation in wave turbulence theory. This is based on propagating a long-time cumulant ansatz, which keeps memory of the full collision history of the relevant particles, by an important partial time expansion. The heart of the matter is proving the smallness of these cumulants in L^1, which can be reduced to combinatorial properties for the associated diagrams which we call molecules. These properties are then proved by devising an elaborate cutting algorithm, which is a major novelty of this work.

Modeling Lagrangian turbulence remains a fundamental challenge due to its multiscale, intermittent, and non-Gaussian nature. Recent advances in data-driven diffusion models have enabled the generation of realistic Lagrangian velocity trajectories that accurately reproduce statistical properties across scales and capture rare extreme events. This study investigates three key aspects of diffusion-based modeling for Lagrangian turbulence. First, we assess architectural robustness by comparing a U-Net backbone with a transformer-based alternative, finding strong consistency in generated trajectories, with only minor discrepancies at small scales. Second, leveraging a deterministic variant of diffusion model formulation, namely the deterministic denoising diffusion implicit model (DDIM), we identify structured features in the initial latent noise that align consistently with extreme acceleration events. Third, we explore accelerated generation by reducing the number of diffusion steps, and find that DDIM enables substantial speedups with minimal loss of statistical fidelity. These findings highlight the robustness of diffusion models and their potential for interpretable, scalable modeling of complex turbulent systems.

Minimax problems are notoriously challenging to optimize. However, we demonstrate that the two-timescale extragradient can be a viable solution. By utilizing dynamical systems theory, we show that it converges to points that satisfy the second-order necessary condition of local minimax points, under a mild condition. This work surpasses all previous results as we eliminate a crucial assumption that the Hessian, with respect to the maximization variable, is nondegenerate.

We present Kinodynamic RRT*, an incremental sampling-based approach for asymptotically optimal motion planning for robots with linear differential constraints. Our approach extends RRT*, which was introduced for holonomic robots (Karaman et al. 2011), by using a fixed-final-state-free-final-time controller that exactly and optimally connects any pair of states, where the cost function is expressed as a trade-off between the duration of a trajectory and the expended control effort. Our approach generalizes earlier work on extending RRT* to kinodynamic systems, as it guarantees asymptotic optimality for any system with controllable linear dynamics, in state spaces of any dimension. Our approach can be applied to non-linear dynamics as well by using their first-order Taylor approximations. In addition, we show that for the rich subclass of systems with a nilpotent dynamics matrix, closed-form solutions for optimal trajectories can be derived, which keeps the computational overhead of our algorithm compared to traditional RRT* at a minimum. We demonstrate the potential of our approach by computing asymptotically optimal trajectories in three challenging motion planning scenarios: (i) a planar robot with a 4-D state space and double integrator dynamics, (ii) an aerial vehicle with a 10-D state space and linearized quadrotor dynamics, and (iii) a car-like robot with a 5-D state space and non-linear dynamics.

We describe and analyse Levenberg-Marquardt methods for solving systems of nonlinear equations. More specifically, we propose an adaptive formula for the Levenberg-Marquardt parameter and analyse the local convergence of the method under Hölder metric subregularity of the function defining the equation and Hölder continuity of its gradient mapping. Further, we analyse the local convergence of the method under the additional assumption that the Łojasiewicz gradient inequality holds. We finally report encouraging numerical results confirming the theoretical findings for the problem of computing moiety conserved steady states in biochemical reaction networks. This problem can be cast as finding a solution of a system of nonlinear equations, where the associated mapping satisfies the Łojasiewicz gradient inequality assumption.

In this work, we propose a framework that constructs reduced order models for nonlinear structural mechanics in a nonintrusive fashion, and can handle large scale simulations. We identify three steps that are carried out separately in time, and possibly on different devices: (i) the production of high-fidelity solutions by a commercial software, (ii) the offline stage of the model reduction and (iii) the online stage where the reduced order model is exploited. The nonintrusivity assumes that only the displacement field solution is known, and relies on operations on simulation data during the offline phase by using an in-house code. The compatibility with a new commercial code only needs the implementation of a routine converting the mesh and result format into our in-house data format. The nonintrusive capabilities of the framework are demonstrated on numerical experiments using commercial versions of the finite element softwares Zset and Ansys Mechanical. The nonlinear constitutive equations are evaluated by using the same external plugins as for Zset or Ansys Mechanical. The large scale simulations are handled using domain decomposition and parallel computing with distributed memory. The features and performances of the framework are evaluated on two numerical applications involving elastoviscoplastic materials: the second one involves a model of high-pressure blade, where the framework is used to extrapolate cyclic loadings in 6.5 hours, whereas the reference high-fidelity computation would take 9.5 days.

In this paper, we develop and implement an efficient asymptotic-preserving (AP) scheme to solve the gas mixture of Boltzmann equations under the disparate mass scaling relevant to the so-called "epochal relaxation" phenomenon. The disparity in molecular masses, ranging across several orders of magnitude, leads to significant challenges in both the evaluation of collision operators and the designing of time-stepping schemes to capture the multi-scale nature of the dynamics. A direct implementation of the spectral method faces prohibitive computational costs as the mass ratio increases due to the need to resolve vastly different thermal velocities. Unlike [I. M. Gamba, S. Jin, and L. Liu, Commun. Math. Sci., 17 (2019), pp. 1257-1289], we propose an alternative approach based on proper truncation of asymptotic expansions of the collision operators, which significantly reduces the computational complexity and works well for small varepsilon. By incorporating the separation of three time scales in the model's relaxation process [P. Degond and B. Lucquin-Desreux, Math. Models Methods Appl. Sci., 6 (1996), pp. 405-436], we design an AP scheme that captures the specific dynamics of the disparate mass model while maintaining computational efficiency. Numerical experiments demonstrate the effectiveness of the proposed scheme in handling large mass ratios of heavy and light species, as well as capturing the epochal relaxation phenomenon.

Flow matching generates data by integrating a learned velocity field, where the number of integration steps (NFE) directly determines inference cost. We analyze which properties of the velocity field govern integration error by decomposing the velocity Jacobian into its symmetric part S (strain rate) and antisymmetric part Omega (vorticity). We prove that strain and vorticity play different roles: strain controls exponential error amplification through the logarithmic norm, while vorticity contributes only linearly to the local truncation error. We further show that the optimal transport velocity field is irrotational and has zero material derivative, implying second-order Euler accuracy; for exact displacement interpolation, the associated Lagrangian particle dynamics are integrated exactly by Euler. Motivated by this analysis, we study weighted Jacobian regularization with strain weight alpha and vorticity weight beta. Experiments on 2D synthetic data confirm the main theoretical predictions, showing up to 2.7x lower integration error at NFE=5. Preliminary CIFAR-10 experiments show consistent trends, with a lightweight fine-tuning procedure improving FID by 14 percent at NFE=10 while preserving high-NFE quality.

The information bottleneck (IB) approach is popular to improve the generalization, robustness and explainability of deep neural networks. Essentially, it aims to find a minimum sufficient representation t by striking a trade-off between a compression term I(x;t) and a prediction term I(y;t), where I(cdot;cdot) refers to the mutual information (MI). MI is for the IB for the most part expressed in terms of the Kullback-Leibler (KL) divergence, which in the regression case corresponds to prediction based on mean squared error (MSE) loss with Gaussian assumption and compression approximated by variational inference. In this paper, we study the IB principle for the regression problem and develop a new way to parameterize the IB with deep neural networks by exploiting favorable properties of the Cauchy-Schwarz (CS) divergence. By doing so, we move away from MSE-based regression and ease estimation by avoiding variational approximations or distributional assumptions. We investigate the improved generalization ability of our proposed CS-IB and demonstrate strong adversarial robustness guarantees. We demonstrate its superior performance on six real-world regression tasks over other popular deep IB approaches. We additionally observe that the solutions discovered by CS-IB always achieve the best trade-off between prediction accuracy and compression ratio in the information plane. The code is available at https://github.com/SJYuCNEL/Cauchy-Schwarz-Information-Bottleneck.

Proving geometric theorems constitutes a hallmark of visual reasoning combining both intuitive and logical skills. Therefore, automated theorem proving of Olympiad-level geometry problems is considered a notable milestone in human-level automated reasoning. The introduction of AlphaGeometry, a neuro-symbolic model trained with 100 million synthetic samples, marked a major breakthrough. It solved 25 of 30 International Mathematical Olympiad (IMO) problems whereas the reported baseline based on Wu's method solved only ten. In this note, we revisit the IMO-AG-30 Challenge introduced with AlphaGeometry, and find that Wu's method is surprisingly strong. Wu's method alone can solve 15 problems, and some of them are not solved by any of the other methods. This leads to two key findings: (i) Combining Wu's method with the classic synthetic methods of deductive databases and angle, ratio, and distance chasing solves 21 out of 30 methods by just using a CPU-only laptop with a time limit of 5 minutes per problem. Essentially, this classic method solves just 4 problems less than AlphaGeometry and establishes the first fully symbolic baseline strong enough to rival the performance of an IMO silver medalist. (ii) Wu's method even solves 2 of the 5 problems that AlphaGeometry failed to solve. Thus, by combining AlphaGeometry with Wu's method we set a new state-of-the-art for automated theorem proving on IMO-AG-30, solving 27 out of 30 problems, the first AI method which outperforms an IMO gold medalist.

This thesis addresses a fundamental problem in deformation quantization: the difficulty of calculating the star-exponential, the symbol of the evolution operator, due to convergence issues. Inspired by the formalism that connects the star-exponential with the quantum propagator for bosonic systems, this work develops the analogous extension for the fermionic case. A rigorous method, based on Grassmann variables and coherent states, is constructed to obtain a closed-form expression for the fermionic star-exponential from its associated propagator. As a primary application, a fermionic version of the Feynman-Kac formula is derived within this formalism, allowing for the calculation of the ground state energy directly in phase space. Finally, the method is validated by successfully applying it to the simple and driven harmonic oscillators, where it is demonstrated that a simplified ("naive") approach (with an ad-hoc "remediation") is a valid weak-coupling limit of the rigorous ("meticulous") formalism, thereby providing a new and powerful computational tool for the study of fermionic systems.

A new class of affine scaling matrices for the interior point Newton-type methods is considered to solve the nonlinear systems with simple bounds. We review the essential properties of a scaling matrix and consider several well-known scaling matrices proposed in the literature. We define a new scaling matrix that is the convex combination of these matrices. The proposed scaling matrix inherits those interesting properties of the individual matrices and satisfies additional desired requirements. The numerical experiments demonstrate the superiority of the new scaling matrix in solving several important test problems.

Training neural PDE solvers is often bottlenecked by expensive data generation or unstable physics-informed neural network (PINN) involving challenging optimization landscapes due to higher-order derivatives. To tackle this issue, we propose an alternative approach using Monte Carlo approaches to estimate the solution to the PDE as a stochastic process for weak supervision during training. Leveraging the Walk-on-Spheres method, we introduce a learning scheme called Walk-on-Spheres Neural Operator (WoS-NO) which uses weak supervision from WoS to train any given neural operator. We propose to amortize the cost of Monte Carlo walks across the distribution of PDE instances using stochastic representations from the WoS algorithm to generate cheap, noisy, estimates of the PDE solution during training. This is formulated into a data-free physics-informed objective where a neural operator is trained to regress against these weak supervisions, allowing the operator to learn a generalized solution map for an entire family of PDEs. This strategy does not require expensive pre-computed datasets, avoids computing higher-order derivatives for loss functions that are memory-intensive and unstable, and demonstrates zero-shot generalization to novel PDE parameters and domains. Experiments show that for the same number of training steps, our method exhibits up to 8.75times improvement in L_2-error compared to standard physics-informed training schemes, up to 6.31times improvement in training speed, and reductions of up to 2.97times in GPU memory consumption. We present the code at https://github.com/neuraloperator/WoS-NO

We analyze Newton's method with lazy Hessian updates for solving general possibly non-convex optimization problems. We propose to reuse a previously seen Hessian for several iterations while computing new gradients at each step of the method. This significantly reduces the overall arithmetical complexity of second-order optimization schemes. By using the cubic regularization technique, we establish fast global convergence of our method to a second-order stationary point, while the Hessian does not need to be updated each iteration. For convex problems, we justify global and local superlinear rates for lazy Newton steps with quadratic regularization, which is easier to compute. The optimal frequency for updating the Hessian is once every d iterations, where d is the dimension of the problem. This provably improves the total arithmetical complexity of second-order algorithms by a factor d.

We study first-order methods for convex optimization problems with functions f satisfying the recently proposed ell-smoothness condition ||nabla^{2}f(x)|| le ellleft(||nabla f(x)||right), which generalizes the L-smoothness and (L_{0},L_{1})-smoothness. While accelerated gradient descent AGD is known to reach the optimal complexity O(L R / varepsilon) under L-smoothness, where varepsilon is an error tolerance and R is the distance between a starting and an optimal point, existing extensions to ell-smoothness either incur extra dependence on the initial gradient, suffer exponential factors in L_{1} R, or require costly auxiliary sub-routines, leaving open whether an AGD-type O(ell(0) R / varepsilon) rate is possible for small-varepsilon, even in the (L_{0},L_{1})-smoothness case. We resolve this open question. Leveraging a new Lyapunov function and designing new algorithms, we achieve O(ell(0) R / varepsilon) oracle complexity for small-varepsilon and virtually any ell. For instance, for (L_{0},L_{1})-smoothness, our bound O(L_0 R / varepsilon) is provably optimal in the small-varepsilon regime and removes all non-constant multiplicative factors present in prior accelerated algorithms.

Time-Optimal Path Parameterization (TOPP) is a well-studied problem in robotics and has a wide range of applications. There are two main families of methods to address TOPP: Numerical Integration (NI) and Convex Optimization (CO). NI-based methods are fast but difficult to implement and suffer from robustness issues, while CO-based approaches are more robust but at the same time significantly slower. Here we propose a new approach to TOPP based on Reachability Analysis (RA). The key insight is to recursively compute reachable and controllable sets at discretized positions on the path by solving small Linear Programs (LPs). The resulting algorithm is faster than NI-based methods and as robust as CO-based ones (100% success rate), as confirmed by extensive numerical evaluations. Moreover, the proposed approach offers unique additional benefits: Admissible Velocity Propagation and robustness to parametric uncertainty can be derived from it in a simple and natural way.

Training-free guided sampling in diffusion models leverages off-the-shelf pre-trained networks, such as an aesthetic evaluation model, to guide the generation process. Current training-free guided sampling algorithms obtain the guidance energy function based on a one-step estimate of the clean image. However, since the off-the-shelf pre-trained networks are trained on clean images, the one-step estimation procedure of the clean image may be inaccurate, especially in the early stages of the generation process in diffusion models. This causes the guidance in the early time steps to be inaccurate. To overcome this problem, we propose Symplectic Adjoint Guidance (SAG), which calculates the gradient guidance in two inner stages. Firstly, SAG estimates the clean image via n function calls, where n serves as a flexible hyperparameter that can be tailored to meet specific image quality requirements. Secondly, SAG uses the symplectic adjoint method to obtain the gradients accurately and efficiently in terms of the memory requirements. Extensive experiments demonstrate that SAG generates images with higher qualities compared to the baselines in both guided image and video generation tasks.

We present an open-source Python library for simulating two-dimensional incompressible Kelvin-Helmholtz instabilities in stratified shear flows. The solver employs a fractional-step projection method with spectral Poisson solution via Fast Sine Transform, achieving second-order spatial accuracy. Implementation leverages NumPy, SciPy, and Numba JIT compilation for efficient computation. Four canonical test cases explore Reynolds numbers 1000--5000 and Richardson numbers 0.1--0.3: classical shear layer, double shear configuration, rotating flow, and forced turbulence. Statistical analysis using Shannon entropy and complexity indices reveals that double shear layers achieve 2.8times higher mixing rates than forced turbulence despite lower Reynolds numbers. The solver runs efficiently on standard desktop hardware, with 384times192 grid simulations completing in approximately 31 minutes. Results demonstrate that mixing efficiency depends on instability generation pathways rather than intensity measures alone, challenging Richardson number-based parameterizations and suggesting refinements for subgrid-scale representation in climate models.

We consider a family of linear systems A_mu alpha=C with system matrix A_mu depending on a parameter mu and for simplicity parameter-independent right-hand side C. These linear systems typically result from the finite-dimensional approximation of a parameter-dependent boundary-value problem. We derive a procedure based on the Empirical Interpolation Method to obtain a separated representation of the system matrix in the form A_muapproxsum_{m}beta_m(mu)A_{mu_m} for some selected values of the parameter. Such a separated representation is in particular useful in the Reduced Basis Method. The procedure is called nonintrusive since it only requires to access the matrices A_{mu_m}. As such, it offers a crucial advantage over existing approaches that instead derive separated representations requiring to enter the code at the level of assembly. Numerical examples illustrate the performance of our new procedure on a simple one-dimensional boundary-value problem and on three-dimensional acoustic scattering problems solved by a boundary element method.

A popular approach to sample a diffusion-based generative model is to solve an ordinary differential equation (ODE). In existing samplers, the coefficients of the ODE solvers are pre-determined by the ODE formulation, the reverse discrete timesteps, and the employed ODE methods. In this paper, we consider accelerating several popular ODE-based sampling processes (including EDM, DDIM, and DPM-Solver) by optimizing certain coefficients via improved integration approximation (IIA). We propose to minimize, for each time step, a mean squared error (MSE) function with respect to the selected coefficients. The MSE is constructed by applying the original ODE solver for a set of fine-grained timesteps, which in principle provides a more accurate integration approximation in predicting the next diffusion state. The proposed IIA technique does not require any change of a pre-trained model, and only introduces a very small computational overhead for solving a number of quadratic optimization problems. Extensive experiments show that considerably better FID scores can be achieved by using IIA-EDM, IIA-DDIM, and IIA-DPM-Solver than the original counterparts when the neural function evaluation (NFE) is small (i.e., less than 25).

Energy-based models (EBMs) are known in the Machine Learning community for decades. Since the seminal works devoted to EBMs dating back to the noughties, there have been a lot of efficient methods which solve the generative modelling problem by means of energy potentials (unnormalized likelihood functions). In contrast, the realm of Optimal Transport (OT) and, in particular, neural OT solvers is much less explored and limited by few recent works (excluding WGAN-based approaches which utilize OT as a loss function and do not model OT maps themselves). In our work, we bridge the gap between EBMs and Entropy-regularized OT. We present a novel methodology which allows utilizing the recent developments and technical improvements of the former in order to enrich the latter. From the theoretical perspective, we prove generalization bounds for our technique. In practice, we validate its applicability in toy 2D and image domains. To showcase the scalability, we empower our method with a pre-trained StyleGAN and apply it to high-res AFHQ 512times 512 unpaired I2I translation. For simplicity, we choose simple short- and long-run EBMs as a backbone of our Energy-guided Entropic OT approach, leaving the application of more sophisticated EBMs for future research. Our code is available at: https://github.com/PetrMokrov/Energy-guided-Entropic-OT

Existing imitation learning (IL) methods such as inverse reinforcement learning (IRL) usually have a double-loop training process, alternating between learning a reward function and a policy and tend to suffer long training time and high variance. In this work, we identify the benefits of differentiable physics simulators and propose a new IL method, i.e., Imitation Learning via Differentiable Physics (ILD), which gets rid of the double-loop design and achieves significant improvements in final performance, convergence speed, and stability. The proposed ILD incorporates the differentiable physics simulator as a physics prior into its computational graph for policy learning. It unrolls the dynamics by sampling actions from a parameterized policy, simply minimizing the distance between the expert trajectory and the agent trajectory, and back-propagating the gradient into the policy via temporal physics operators. With the physics prior, ILD policies can not only be transferable to unseen environment specifications but also yield higher final performance on a variety of tasks. In addition, ILD naturally forms a single-loop structure, which significantly improves the stability and training speed. To simplify the complex optimization landscape induced by temporal physics operations, ILD dynamically selects the learning objectives for each state during optimization. In our experiments, we show that ILD outperforms state-of-the-art methods in a variety of continuous control tasks with Brax, requiring only one expert demonstration. In addition, ILD can be applied to challenging deformable object manipulation tasks and can be generalized to unseen configurations.

Physical simulators have been widely used in robot planning and control. Among them, differentiable simulators are particularly favored, as they can be incorporated into gradient-based optimization algorithms that are efficient in solving inverse problems such as optimal control and motion planning. Simulating deformable objects is, however, more challenging compared to rigid body dynamics. The underlying physical laws of deformable objects are more complex, and the resulting systems have orders of magnitude more degrees of freedom and therefore they are significantly more computationally expensive to simulate. Computing gradients with respect to physical design or controller parameters is typically even more computationally challenging. In this paper, we propose a real-time, differentiable hybrid Lagrangian-Eulerian physical simulator for deformable objects, ChainQueen, based on the Moving Least Squares Material Point Method (MLS-MPM). MLS-MPM can simulate deformable objects including contact and can be seamlessly incorporated into inference, control and co-design systems. We demonstrate that our simulator achieves high precision in both forward simulation and backward gradient computation. We have successfully employed it in a diverse set of control tasks for soft robots, including problems with nearly 3,000 decision variables.

This paper considers an aggregator of Electric Vehicles (EVs) who aims to learn the aggregate power of his/her fleet while also participating in the electricity market. The proposed approach is based on a data-driven inverse optimization (IO) method, which is highly nonlinear. To overcome such a caveat, we use a two-step estimation procedure which requires solving two convex programs. Both programs depend on penalty parameters that can be adjusted by using grid search. In addition, we propose the use of kernel regression to account for the nonlinear relationship between the behaviour of the pool of EVs and the explanatory variables, i.e., the past electricity prices and EV fleet's driving patterns. Unlike any other forecasting method, the proposed IO framework also allows the aggregator to derive a bid/offer curve, i.e. the tuple of price-quantity to be submitted to the electricity market, according to the market rules. We show the benefits of the proposed method against the machine-learning techniques that are reported to exhibit the best forecasting performance for this application in the technical literature.

Despite their ubiquity throughout science and engineering, only a handful of partial differential equations (PDEs) have analytical, or closed-form solutions. This motivates a vast amount of classical work on numerical simulation of PDEs and more recently, a whirlwind of research into data-driven techniques leveraging machine learning (ML). A recent line of work indicates that a hybrid of classical numerical techniques and machine learning can offer significant improvements over either approach alone. In this work, we show that the choice of the numerical scheme is crucial when incorporating physics-based priors. We build upon Fourier-based spectral methods, which are known to be more efficient than other numerical schemes for simulating PDEs with smooth and periodic solutions. Specifically, we develop ML-augmented spectral solvers for three common PDEs of fluid dynamics. Our models are more accurate (2-4x) than standard spectral solvers at the same resolution but have longer overall runtimes (~2x), due to the additional runtime cost of the neural network component. We also demonstrate a handful of key design principles for combining machine learning and numerical methods for solving PDEs.

Learning-based methods have gained attention as general-purpose solvers due to their ability to automatically learn problem-specific heuristics, reducing the need for manually crafted heuristics. However, these methods often face scalability challenges. To address these issues, the improved Sampling algorithm for Combinatorial Optimization (iSCO), using discrete Langevin dynamics, has been proposed, demonstrating better performance than several learning-based solvers. This study proposes a different approach that integrates gradient-based update through continuous relaxation, combined with Quasi-Quantum Annealing (QQA). QQA smoothly transitions the objective function, starting from a simple convex function, minimized at half-integral values, to the original objective function, where the relaxed variables are minimized only in the discrete space. Furthermore, we incorporate parallel run communication leveraging GPUs to enhance exploration capabilities and accelerate convergence. Numerical experiments demonstrate that our method is a competitive general-purpose solver, achieving performance comparable to iSCO and learning-based solvers across various benchmark problems. Notably, our method exhibits superior speed-quality trade-offs for large-scale instances compared to iSCO, learning-based solvers, commercial solvers, and specialized algorithms.

Physics-informed neural networks (PINNs) have emerged as a powerful tool for solving forward and inverse problems involving partial differential equations (PDEs) by incorporating physical laws into the training process. However, the performance of PINNs is often hindered in real-world scenarios involving noisy observational data and missing physics, particularly in inverse problems. In this work, we propose an iterative multi-objective PINN ensemble Kalman filter (iPINNER) framework that improves the robustness and accuracy of PINNs in both forward and inverse problems by using the ensemble Kalman filter and the non-dominated sorting genetic algorithm III (NSGA-III). Specifically, NSGA-III is used as a multi-objective optimizer that can generate various ensemble members of PINNs along the optimal Pareto front, while accounting the model uncertainty in the solution space. These ensemble members are then utilized within the EnKF to assimilate noisy observational data. The EnKF's analysis is subsequently used to refine the data loss component for retraining the PINNs, thereby iteratively updating their parameters. The iterative procedure generates improved solutions to the PDEs. The proposed method is tested on two benchmark problems: the one-dimensional viscous Burgers equation and the time-fractional mixed diffusion-wave equation (TFMDWE). The numerical results show it outperforms standard PINNs in handling noisy data and missing physics.

The industrial application motivating this work is the fatigue computation of aircraft engines' high-pressure turbine blades. The material model involves nonlinear elastoviscoplastic behavior laws, for which the parameters depend on the temperature. For this application, the temperature loading is not accurately known and can reach values relatively close to the creep temperature: important nonlinear effects occur and the solution strongly depends on the used thermal loading. We consider a nonlinear reduced order model able to compute, in the exploitation phase, the behavior of the blade for a new temperature field loading. The sensitivity of the solution to the temperature makes {the classical unenriched proper orthogonal decomposition method} fail. In this work, we propose a new error indicator, quantifying the error made by the reduced order model in computational complexity independent of the size of the high-fidelity reference model. In our framework, when the {error indicator} becomes larger than a given tolerance, the reduced order model is updated using one time step solution of the high-fidelity reference model. The approach is illustrated on a series of academic test cases and applied on a setting of industrial complexity involving 5 million degrees of freedom, where the whole procedure is computed in parallel with distributed memory.

Existing model reduction techniques for high-dimensional models of conservative partial differential equations (PDEs) encounter computational bottlenecks when dealing with systems featuring non-polynomial nonlinearities. This work presents a nonlinear model reduction method that employs lifting variable transformations to derive structure-preserving quadratic reduced-order models for conservative PDEs with general nonlinearities. We present an energy-quadratization strategy that defines the auxiliary variable in terms of the nonlinear term in the energy expression to derive an equivalent quadratic lifted system with quadratic system energy. The proposed strategy combined with proper orthogonal decomposition model reduction yields quadratic reduced-order models that conserve the quadratized lifted energy exactly in high dimensions. We demonstrate the proposed model reduction approach on four nonlinear conservative PDEs: the one-dimensional wave equation with exponential nonlinearity, the two-dimensional sine-Gordon equation, the two-dimensional Klein-Gordon equation with parametric dependence, and the two-dimensional Klein-Gordon-Zakharov equations. The numerical results show that the proposed lifting approach is competitive with the state-of-the-art structure-preserving hyper-reduction method in terms of both accuracy and computational efficiency in the online stage while providing significant computational gains in the offline stage.

Learning to optimize (L2O) is an emerging approach that leverages machine learning to develop optimization methods, aiming at reducing the laborious iterations of hand engineering. It automates the design of an optimization method based on its performance on a set of training problems. This data-driven procedure generates methods that can efficiently solve problems similar to those in the training. In sharp contrast, the typical and traditional designs of optimization methods are theory-driven, so they obtain performance guarantees over the classes of problems specified by the theory. The difference makes L2O suitable for repeatedly solving a certain type of optimization problems over a specific distribution of data, while it typically fails on out-of-distribution problems. The practicality of L2O depends on the type of target optimization, the chosen architecture of the method to learn, and the training procedure. This new paradigm has motivated a community of researchers to explore L2O and report their findings. This article is poised to be the first comprehensive survey and benchmark of L2O for continuous optimization. We set up taxonomies, categorize existing works and research directions, present insights, and identify open challenges. We also benchmarked many existing L2O approaches on a few but representative optimization problems. For reproducible research and fair benchmarking purposes, we released our software implementation and data in the package Open-L2O at https://github.com/VITA-Group/Open-L2O.

In this paper, we propose a { P_{1}^{c}}RT0-P0 discretization of the Stokes equations on general simplicial meshes in two/three dimensions (2D/3D), which yields an exactly divergence-free and pressure-independent velocity approximation with optimal order. Our method has the following features. Firstly, the global number of the degrees of freedom of our method is the same as the low order Bernardi and Raugel (B-R) finite element method (Bernardi and Raugel, 1985), while the number of {the non-zero entries} of the former is about half of the latter in the velocity-velocity region of the coefficient matrix. Secondly, the { P_{1}^{c}} component of the velocity, the RT0 component of the velocity and the pressure seem to solve a popular { P_{1}^{c}}-{RT0}-P0 discretization of a poroelastic-type system formally. Finally, our method can be easily transformed into a pressure-robust and stabilized { P_{1}^{c}}-P0 discretization for the Stokes problem via the static condensation of the RT0 component, which has a much smaller number of global degrees of freedom. Numerical experiments illustrating the robustness of our method are also provided.

A key aspect of learned partial differential equation (PDE) solvers is that the main cost often comes from generating training data with classical solvers rather than learning the model itself. Another is that there are clear axes of difficulty--e.g., more complex geometries and higher Reynolds numbers--along which problems become (1) harder for classical solvers and thus (2) more likely to benefit from neural speedups. Towards addressing this chicken-and-egg challenge, we study difficulty transfer on 2D incompressible Navier-Stokes, systematically varying task complexity along geometry (number and placement of obstacles), physics (Reynolds number), and their combination. Similar to how it is possible to spend compute to pre-train foundation models and improve their performance on downstream tasks, we find that by classically solving (analogously pre-generating) many low and medium difficulty examples and including them in the training set, it is possible to learn high-difficulty physics from far fewer samples. Furthermore, we show that by combining low and high difficulty data, we can spend 8.9x less compute on pre-generating a dataset to achieve the same error as using only high difficulty examples. Our results highlight that how we allocate classical-solver compute across difficulty levels is as important as how much we allocate overall, and suggest substantial gains from principled curation of pre-generated PDE data for neural solvers. Our code is available at https://github.com/Naman-Choudhary-AI-ML/pregenerating-pde

In this paper, we propose a novel neural network framework, the Legendre-Kolmogorov-Arnold Network (Legendre-KAN) method, designed to solve fully nonlinear Monge-Ampère equations with Dirichlet boundary conditions. The architecture leverages the orthogonality of Legendre polynomials as basis functions, significantly enhancing both convergence speed and solution accuracy compared to traditional methods. Furthermore, the Kolmogorov-Arnold representation theorem provides a strong theoretical foundation for the interpretability and optimization of the network. We demonstrate the effectiveness of the proposed method through numerical examples, involving both smooth and singular solutions in various dimensions. This work not only addresses the challenges of solving high-dimensional and singular Monge-Ampère equations but also highlights the potential of neural network-based approaches for complex partial differential equations. Additionally, the method is applied to the optimal transport problem in image mapping, showcasing its practical utility in geometric image transformation. This approach is expected to pave the way for further enhancement of KAN-based applications and numerical solutions of PDEs across a wide range of scientific and engineering fields.

Most first-order optimizers treat matrix-valued parameters as vectors, ignoring the intrinsic geometry of hidden-layer weights in neural networks. Muon addresses this mismatch by updating along the polar factor of a momentum matrix, but its theoretical understanding has lagged behind practice. In particular, practical implementations incorporate Nesterov momentum, compute the polar factor only approximately, and operate with stochastic gradients that may be heavy-tailed. We close this gap by developing a convergence theory for Muon with Nesterov momentum and inexact polar decomposition in non-convex matrix optimization under heavy-tailed noise. Our analysis builds on a unified framework for inexact polar decomposition that captures practical iterative approximations such as Newton-Schulz and quantifies how their errors propagate through the optimization dynamics. Under this framework, we establish an optimal iteration and sample complexity of O left(varepsilon^{-(3α-2){(α-1)}} right) for finding an varepsilon-stationary point, where αin(1,2] denotes the heavy-tail index. For the inexact-polar setting with σ_1=0, we also provide guarantees that do not require prior knowledge of α. We analyze a randomized low-rank polar decomposition that is substantially more efficient than full-space methods while remaining compatible with our theory. Numerical experiments further demonstrate the effectiveness of the proposed inexact and randomized variants.

Stochastic gradient descent method and its variants constitute the core optimization algorithms that achieve good convergence rates for solving machine learning problems. These rates are obtained especially when these algorithms are fine-tuned for the application at hand. Although this tuning process can require large computational costs, recent work has shown that these costs can be reduced by line search methods that iteratively adjust the stepsize. We propose an alternative approach to stochastic line search by using a new algorithm based on forward step model building. This model building step incorporates second-order information that allows adjusting not only the stepsize but also the search direction. Noting that deep learning model parameters come in groups (layers of tensors), our method builds its model and calculates a new step for each parameter group. This novel diagonalization approach makes the selected step lengths adaptive. We provide convergence rate analysis, and experimentally show that the proposed algorithm achieves faster convergence and better generalization in well-known test problems. More precisely, SMB requires less tuning, and shows comparable performance to other adaptive methods.

In evolutionary algorithms powered by language models, the LLM acts as a single operator that simultaneously updates structural components (like control flow) and continuous parameters. While LLMs can be good at the first, they are not efficient at the second, wasting tokens taking discrete jumps inside a trial and error loop. We resolve this by formalizing a hybrid nested search, in which an outer loop has the LLM propose a structural sketch, with numeric gaps, and an inner numerical optimizer tunes the sketch. Both the outer and inner solvers are pluggable: any text-based optimizer can be combined with a zero-order optimizer (CMA-ES), gradient-based routines, or MCMC samplers. We validate our framework across three scientific domains: (i) meta-optimizers on closed-form test functions, (ii) code-based policies for systems research and social dilemmas; and (iii) approximate Bayesian inference tasks. Across all three, the hybrid optimizer is superior to both vanilla LLM-driven search and pure numerical optimization baselines. Code at: https://github.com/vicgalle/hybrid-nested-search

In this paper, we develop an approximation scheme for solving bilevel programs with equilibrium constraints, which are generally difficult to solve. Among other things, calculating the first-order derivative in such a problem requires differentiation across the hierarchy, which is computationally intensive, if not prohibitive. To bypass the hierarchy, we propose to bound such bilevel programs, equivalent to multiple-followers Stackelberg games, with two new hierarchy-free problems: a T-step Cournot game and a T-step monopoly model. Since they are standard equilibrium or optimization problems, both can be efficiently solved via first-order methods. Importantly, we show that the bounds provided by these problems -- the upper bound by the T-step Cournot game and the lower bound by the T-step monopoly model -- can be made arbitrarily tight by increasing the step parameter T for a wide range of problems. We prove that a small T usually suffices under appropriate conditions to reach an approximation acceptable for most practical purposes. Eventually, the analytical insights are highlighted through numerical examples.

Neural networks have shown great potential in accelerating the solution of partial differential equations (PDEs). Recently, there has been a growing interest in introducing physics constraints into training neural PDE solvers to reduce the use of costly data and improve the generalization ability. However, these physics constraints, based on certain finite dimensional approximations over the function space, must resolve the smallest scaled physics to ensure the accuracy and stability of the simulation, resulting in high computational costs from large input, output, and neural networks. This paper proposes a general acceleration methodology called NeuralStagger by spatially and temporally decomposing the original learning tasks into several coarser-resolution subtasks. We define a coarse-resolution neural solver for each subtask, which requires fewer computational resources, and jointly train them with the vanilla physics-constrained loss by simply arranging their outputs to reconstruct the original solution. Due to the perfect parallelism between them, the solution is achieved as fast as a coarse-resolution neural solver. In addition, the trained solvers bring the flexibility of simulating with multiple levels of resolution. We demonstrate the successful application of NeuralStagger on 2D and 3D fluid dynamics simulations, which leads to an additional 10sim100times speed-up. Moreover, the experiment also shows that the learned model could be well used for optimal control.

Large language models (LLMs) have recently demonstrated remarkable progress in reasoning capabilities through reinforcement learning with verifiable rewards (RLVR). By leveraging simple rule-based rewards, RL effectively incentivizes LLMs to produce extended chain-of-thought (CoT) reasoning trajectories, progressively guiding them toward correct answers. However, existing approaches remain largely heuristic and intuition-driven, limiting the development of principled methodologies. In this paper, we present a theoretical characterization of LLM reasoning grounded in information bottleneck (IB) principle, introducing IB-aware reasoning optimization (IBRO), a framework that encourages reasoning trajectories to be both informative about the final correct answer and generalizable across diverse prompts. We derive a practical token-level surrogate objective and propose an efficient approximation, resulting in the lightweight IB regularization method. This technique integrates seamlessly into existing RL-based post-training frameworks without additional computational overhead, requiring only a one-line code modification. Empirically, we validate IB regularization across multiple mathematical reasoning benchmarks and RL algorithms, demonstrating consistent improvements in LLM reasoning performance.