Daily Papers

This paper demonstrates that artificial intelligence can accelerate mathematical discovery by autonomously solving an open problem in theoretical physics. We present a neuro-symbolic system, combining the Gemini Deep Think large language model with a systematic Tree Search (TS) framework and automated numerical feedback, that successfully derived novel, exact analytical solutions for the power spectrum of gravitational radiation emitted by cosmic strings. Specifically, the agent evaluated the core integral I(N,α) for arbitrary loop geometries, directly improving upon recent AI-assisted attempts BCE+25 that only yielded partial asymptotic solutions. To substantiate our methodological claims regarding AI-accelerated discovery and to ensure transparency, we detail system prompts, search constraints, and intermittent feedback loops that guided the model. The agent identified a suite of 6 different analytical methods, the most elegant of which expands the kernel in Gegenbauer polynomials C_l^{(3/2)} to naturally absorb the integrand's singularities. The methods lead to an asymptotic result for I(N,α) at large N that both agrees with numerical results and also connects to the continuous Feynman parameterization of Quantum Field Theory. We detail both the algorithmic methodology that enabled this discovery and the resulting mathematical derivations.

Starting from the Mellin-Barnes integral representation of a Feynman integral depending on set of kinematic variables z_i, we derive a system of partial differential equations w.r.t.\ new variables x_j, which parameterize the differentiable constraints z_i=y_i(x_j). In our algorithm, the powers of propagators can be considered as arbitrary parameters. Our algorithm can also be used for the reduction of multiple hypergeometric sums to sums of lower dimension, finding special values and reduction equations of hypergeometric functions in a singular locus of continuous variables, or finding systems of partial differential equations for master integrals with arbitrary powers of propagators. As an illustration, we produce a differential equation of fourth order in one variable for the one-loop two-point Feynman diagram with two different masses and arbitrary propagator powers.

We present a new approach for evaluating Feynman integrals numerically. We apply the recently-proposed framework of physics-informed deep learning to train neural networks to approximate the solution to the differential equations satisfied by the Feynman integrals. This approach relies neither on a canonical form of the differential equations, which is often a bottleneck for the analytical techniques, nor on the availability of a large dataset, and after training yields essentially instantaneous evaluation times. We provide a proof-of-concept implementation within the PyTorch framework, and apply it to a number of one- and two-loop examples, achieving a mean magnitude of relative difference of around 1% at two loops in the physical phase space with network training times on the order of an hour on a laptop GPU.

Diffusion models may be formulated as a time-indexed sequence of energy-based models, where the score corresponds to the negative gradient of an energy function. As opposed to learning the score directly, an energy parameterization is attractive as the energy itself can be used to control generation via Monte Carlo samplers. Architectural constraints and training instability in energy parameterized models have so far yielded inferior performance compared to directly approximating the score or denoiser. We address these deficiencies by introducing a novel training regime for the energy function through distillation of pre-trained diffusion models, resembling a Helmholtz decomposition of the score vector field. We further showcase the synergies between energy and score by casting the diffusion sampling procedure as a Feynman Kac model where sampling is controlled using potentials from the learnt energy functions. The Feynman Kac model formalism enables composition and low temperature sampling through sequential Monte Carlo.

We advocate a strategy of bootstrapping Feynman integrals from just knowledge of their singular behavior. This approach is complementary to other bootstrap programs, which exploit non-perturbative constraints such as unitarity, or amplitude-level constraints such as gauge invariance. We begin by studying where a Feynman integral can become singular, and the behavior it exhibits near these singularities. We then characterize the space of functions that we expect the integral to evaluate to, in order to formulate an appropriate ansatz. Finally, we derive constraints on where each singularity can appear in this ansatz, and use information about the expansion of the integral around singular points in order to determine the value of all remaining free coefficients. Throughout, we highlight how constraints that have previously only been derived for integrals with generic masses can be extended to integrals involving particles of equal or vanishing mass. We illustrate the effectiveness of this approach by bootstrapping a number of examples, including the four-point double box with a massive internal loop.

Sequential learning paradigms pose challenges for gradient-based deep learning due to difficulties incorporating new data and retaining prior knowledge. While Gaussian processes elegantly tackle these problems, they struggle with scalability and handling rich inputs, such as images. To address these issues, we introduce a technique that converts neural networks from weight space to function space, through a dual parameterization. Our parameterization offers: (i) a way to scale function-space methods to large data sets via sparsification, (ii) retention of prior knowledge when access to past data is limited, and (iii) a mechanism to incorporate new data without retraining. Our experiments demonstrate that we can retain knowledge in continual learning and incorporate new data efficiently. We further show its strengths in uncertainty quantification and guiding exploration in model-based RL. Further information and code is available on the project website.

The μ-parameterization (μP) provides a principled foundation for large language model (LLM) training by prescribing width-independent learning dynamics, which in turn enables predictable scaling behavior and robust hyperparameter transfer across model sizes. A central requirement of μP is the satisfaction of certain spectral conditions on weight matrices, which ensure consistent feature learning and optimization behavior as model width grows. While these conditions are well understood in theory, guaranteeing their validity in practical training for matrix-based optimizers such as Muon is still under studied. Existing works that study Muon under μP exhibit important limitations: they either do not ensure that the spectral conditions hold throughout the entire training horizon, or require repeated spectral normalization (or Newton-Schulz iterations) applied to both weights and updates, leading to significant computational overhead and reduced practicality. In this work, we show how to reliably guarantee the spectral conditions required by μP for Muon during the entire training process. Our key insight is that for moderately large models, maintaining spectral control at the level of optimizer updates alone is sufficient to preserve μP-compatible scaling, eliminating the need for explicit spectral normalization of the weights. Based on this principle, we develop a variant of Muon, namely Muon++, that satisfies spectral condition throughout the training process. Our results bridge the gap between the theoretical promises of μP and the practical deployment of matrix-based optimizers in long-horizon training. We also take the first step towards an adaptive spectral condition by incorporating data-dependent effects, making it better suited for long-horizon LLM training.

While score-based generative models are the model of choice across diverse domains, there are limited tools available for controlling inference-time behavior in a principled manner, e.g. for composing multiple pretrained models. Existing classifier-free guidance methods use a simple heuristic to mix conditional and unconditional scores to approximately sample from conditional distributions. However, such methods do not approximate the intermediate distributions, necessitating additional 'corrector' steps. In this work, we provide an efficient and principled method for sampling from a sequence of annealed, geometric-averaged, or product distributions derived from pretrained score-based models. We derive a weighted simulation scheme which we call Feynman-Kac Correctors (FKCs) based on the celebrated Feynman-Kac formula by carefully accounting for terms in the appropriate partial differential equations (PDEs). To simulate these PDEs, we propose Sequential Monte Carlo (SMC) resampling algorithms that leverage inference-time scaling to improve sampling quality. We empirically demonstrate the utility of our methods by proposing amortized sampling via inference-time temperature annealing, improving multi-objective molecule generation using pretrained models, and improving classifier-free guidance for text-to-image generation. Our code is available at https://github.com/martaskrt/fkc-diffusion.

The cost of hyperparameter tuning in deep learning has been rising with model sizes, prompting practitioners to find new tuning methods using a proxy of smaller networks. One such proposal uses muP parameterized networks, where the optimal hyperparameters for small width networks transfer to networks with arbitrarily large width. However, in this scheme, hyperparameters do not transfer across depths. As a remedy, we study residual networks with a residual branch scale of 1/text{depth} in combination with the muP parameterization. We provide experiments demonstrating that residual architectures including convolutional ResNets and Vision Transformers trained with this parameterization exhibit transfer of optimal hyperparameters across width and depth on CIFAR-10 and ImageNet. Furthermore, our empirical findings are supported and motivated by theory. Using recent developments in the dynamical mean field theory (DMFT) description of neural network learning dynamics, we show that this parameterization of ResNets admits a well-defined feature learning joint infinite-width and infinite-depth limit and show convergence of finite-size network dynamics towards this limit.

Mixture-of-Experts (MoE) layers have emerged as an important tool in scaling up modern neural networks by decoupling total trainable parameters from activated parameters in the forward pass for each token. However, sparse MoEs add complexity to training due to (i) new trainable parameters (router weights) that, like all other parameter groups, require hyperparameter (HP) tuning; (ii) new architecture scale dimensions (number of and size of experts) that must be chosen and potentially taken large. To make HP selection cheap and reliable, we propose a new parameterization for transformer models with MoE layers when scaling model width, depth, number of experts, and expert (hidden) size. Our parameterization is justified by a novel dynamical mean-field theory (DMFT) analysis. When varying different model dimensions trained at a fixed token budget, we find empirically that our parameterization enables reliable HP transfer across models from 51M to over 2B total parameters. We further take HPs identified from sweeping small models on a short token horizon to train larger models on longer horizons and report performant model behaviors.

We reformulate the Landau analysis of Feynman integrals with the aim of advancing the state of the art in modern particle-physics computations. We contribute new algorithms for computing Landau singularities, using tools from polyhedral geometry and symbolic/numerical elimination. Inspired by the work of Gelfand, Kapranov, and Zelevinsky (GKZ) on generalized Euler integrals, we define the principal Landau determinant of a Feynman diagram. We illustrate with a number of examples that this algebraic formalism allows to compute many components of the Landau singular locus. We adapt the GKZ framework by carefully specializing Euler integrals to Feynman integrals. For instance, ultraviolet and infrared singularities are detected as irreducible components of an incidence variety, which project dominantly to the kinematic space. We compute principal Landau determinants for the infinite families of one-loop and banana diagrams with different mass configurations, and for a range of cutting-edge Standard Model processes. Our algorithms build on the Julia package Landau.jl and are implemented in the new open-source package PLD.jl available at https://mathrepo.mis.mpg.de/PLD/.

Offline goal-conditioned reinforcement learning (GCRL) learns goal-conditioned policies from static pre-collected datasets. However, accurate value estimation remains a challenge due to the limited coverage of the state-action space. Recent physics-informed approaches have sought to address this by imposing physical and geometric constraints on the value function through regularization defined over first-order partial differential equations (PDEs), such as the Eikonal equation. However, these formulations can often be ill-posed in complex, high-dimensional environments. In this work, we propose a physics-informed regularization derived from the viscosity solution of the Hamilton-Jacobi-Bellman (HJB) equation. By providing a physics-based inductive bias, our approach grounds the learning process in optimal control theory, explicitly regularizing and bounding updates during value iterations. Furthermore, we leverage the Feynman-Kac theorem to recast the PDE solution as an expectation, enabling a tractable Monte Carlo estimation of the objective that avoids numerical instability in higher-order gradients. Experiments demonstrate that our method improves geometric consistency, making it broadly applicable to navigation and high-dimensional, complex manipulation tasks. Open-source codes are available at https://github.com/HrishikeshVish/phys-fk-value-GCRL.

Global climate models parameterize a range of atmospheric-oceanic processes like gravity waves, clouds, moist convection, and turbulence that cannot be sufficiently resolved. These subgrid-scale closures for unresolved processes are a leading source of model uncertainty. Here, we present a new approach to developing machine learning parameterizations of small-scale climate processes by fine-tuning a pre-trained AI foundation model (FM). FMs are largely unexplored in climate research. A pre-trained encoder-decoder from a 2.3 billion parameter FM (NASA and IBM Research's Prithvi WxC) -- which contains a latent probabilistic representation of atmospheric evolution -- is fine-tuned (or reused) to create a deep learning parameterization for atmospheric gravity waves (GWs). The parameterization captures GW effects for a coarse-resolution climate model by learning the fluxes from an atmospheric reanalysis with 10 times finer resolution. A comparison of monthly averages and instantaneous evolution with a machine learning model baseline (an Attention U-Net) reveals superior predictive performance of the FM parameterization throughout the atmosphere, even in regions excluded from pre-training. This performance boost is quantified using the Hellinger distance, which is 0.11 for the baseline and 0.06 for the fine-tuned model. Our findings emphasize the versatility and reusability of FMs, which could be used to accomplish a range of atmosphere- and climate-related applications, leading the way for the creation of observations-driven and physically accurate parameterizations for more earth-system processes.

Large language models (LLM) have achieved remarkable outcomes in addressing complex problems, including math, coding, and analyzing large amounts of scientific reports. Yet few works have explored the potential of LLM in quantum computing. The most challenging problem is how to leverage LLMs to automatically generate quantum circuits at a large scale. In this paper, we address such a challenge by fine-tuning LLMs and injecting the domain-specific knowledge of quantum computing. In particular, we investigate the mechanisms to generate training data sets and construct the end-to-end pipeline to fine-tune pre-trained LLMs that produce parameterized quantum circuits for optimization problems. We have prepared 14,000 quantum circuits covering a substantial part of the quantum optimization landscape: 12 optimization problem instances and their optimized QAOA, VQE, and adaptive VQE circuits. The fine-tuned LLMs can construct syntactically correct parametrized quantum circuits in the most recent OpenQASM 3.0. We have evaluated the quality of the parameters by comparing them to the optimized expectation values and distributions. Our evaluation shows that the fine-tuned LLM outperforms state-of-the-art models and that the parameters are better than random. The LLM-generated parametrized circuits and initial parameters can be used as a starting point for further optimization, e.g., templates in quantum machine learning and the benchmark for compilers and hardware.

Scientific Machine Learning (SciML) is concerned with the development of learned emulators of physical systems governed by partial differential equations (PDE). In application domains such as weather forecasting, molecular dynamics, and inverse design, ML-based surrogate models are increasingly used to augment or replace inefficient and often non-differentiable numerical simulation algorithms. While a number of ML-based methods for approximating the solutions of PDEs have been proposed in recent years, they typically do not adapt to the parameters of the PDEs, making it difficult to generalize to PDE parameters not seen during training. We propose a Channel Attention mechanism guided by PDE Parameter Embeddings (CAPE) component for neural surrogate models and a simple yet effective curriculum learning strategy. The CAPE module can be combined with neural PDE solvers allowing them to adapt to unseen PDE parameters. The curriculum learning strategy provides a seamless transition between teacher-forcing and fully auto-regressive training. We compare CAPE in conjunction with the curriculum learning strategy using a popular PDE benchmark and obtain consistent and significant improvements over the baseline models. The experiments also show several advantages of CAPE, such as its increased ability to generalize to unseen PDE parameters without large increases inference time and parameter count.

Large artificial neural networks have become a mainstay of language, vision, and audio processing and synthesis, yet their initializations and learning rates are often set in an unsophisticated fashion, due to the high cost of hyperparameter sweeps at scale. The mu-Parameterization (muP) offers a potential solution to this challenge, yielding scaling rules for model initialization and learning rates while reportedly enabling zero-shot hyperparameter transfer from small to large models. Despite its evident promise, the muP method is not yet widely adopted, perhaps due to higher implementation complexity, many variations, or complex theoretical background. This work investigates muP empirically, focusing on the ubiquitous transformer architecture, and aims to answer a simple question: does mu-Transfer yield optimal learning rates in practice? Studying models of up to 10B parameters and training budgets of up to 190B tokens, we find mu-Transfer works as intended for the majority of important cases, yet also identify a few cases where it may not.

Deep Learning using the eponymous deep neural networks (DNNs) has become an attractive approach towards various data-based problems of theoretical physics in the past decade. There has been a clear trend to deeper architectures containing increasingly more powerful and involved layers. Contrarily, Taylor coefficients of DNNs still appear mainly in the light of interpretability studies, where they are computed at most to first order. However, especially in theoretical physics numerous problems benefit from accessing higher orders, as well. This gap motivates a general formulation of neural network (NN) Taylor expansions. Restricting our analysis to multilayer perceptrons (MLPs) and introducing quantities we refer to as propagators and vertices, both depending on the MLP's weights and biases, we establish a graph-theoretical approach. Similarly to Feynman rules in quantum field theories, we can systematically assign diagrams containing propagators and vertices to the corresponding partial derivative. Examining this approach for S-wave scattering lengths of shallow potentials, we observe NNs to adapt their derivatives mainly to the leading order of the target function's Taylor expansion. To circumvent this problem, we propose an iterative NN perturbation theory. During each iteration we eliminate the leading order, such that the next-to-leading order can be faithfully learned during the subsequent iteration. After performing two iterations, we find that the first- and second-order Born terms are correctly adapted during the respective iterations. Finally, we combine both results to find a proxy that acts as a machine-learned second-order Born approximation.

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

The aerodynamic coefficients of aircrafts are significantly impacted by its geometry, especially when the angle of attack (AoA) is large. In the field of aerodynamics, traditional polynomial-based parameterization uses as few parameters as possible to describe the geometry of an airfoil. However, because the 3D geometry of a wing is more complicated than the 2D airfoil, polynomial-based parameterizations have difficulty in accurately representing the entire shape of a wing in 3D space. Existing deep learning-based methods can extract massive latent neural representations for the shape of 2D airfoils or 2D slices of wings. Recent studies highlight that directly taking geometric features as inputs to the neural networks can improve the accuracy of predicted aerodynamic coefficients. Motivated by geometry theory, we propose to incorporate Riemannian geometric features for learning Coefficient of Pressure (CP) distributions on wing surfaces. Our method calculates geometric features (Riemannian metric, connection, and curvature) and further inputs the geometric features, coordinates and flight conditions into a deep learning model to predict the CP distribution. Experimental results show that our method, compared to state-of-the-art Deep Attention Network (DAN), reduces the predicted mean square error (MSE) of CP by an average of 8.41% for the DLR-F11 aircraft test set.

The approximation of Partial Differential Equations (PDEs) using neural networks has seen significant advancements through Physics-Informed Neural Networks (PINNs). Despite their straightforward optimization framework and flexibility in implementing various PDEs, PINNs often suffer from limited accuracy due to the spectral bias of Multi-Layer Perceptrons (MLPs), which struggle to effectively learn high-frequency and non-linear components. Recently, parametric mesh representations in combination with neural networks have been investigated as a promising approach to eliminate the inductive biases of neural networks. However, they usually require very high-resolution grids and a large number of collocation points to achieve high accuracy while avoiding overfitting issues. In addition, the fixed positions of the mesh parameters restrict their flexibility, making it challenging to accurately approximate complex PDEs. To overcome these limitations, we propose Physics-Informed Gaussians (PIGs), which combine feature embeddings using Gaussian functions with a lightweight neural network. Our approach uses trainable parameters for the mean and variance of each Gaussian, allowing for dynamic adjustment of their positions and shapes during training. This adaptability enables our model to optimally approximate PDE solutions, unlike models with fixed parameter positions. Furthermore, the proposed approach maintains the same optimization framework used in PINNs, allowing us to benefit from their excellent properties. Experimental results show the competitive performance of our model across various PDEs, demonstrating its potential as a robust tool for solving complex PDEs. Our project page is available at https://namgyukang.github.io/Physics-Informed-Gaussians/

Robust and effective scaling of models from small to large width typically requires the precise adjustment of many algorithmic and architectural details, such as parameterization and optimizer choices. In this work, we propose a new perspective on parameterization by investigating a key assumption in prior work about the alignment between parameters and data and derive new theoretical results under weaker assumptions and a broader set of optimizers. Our extensive empirical investigation includes tens of thousands of models trained with all combinations of three optimizers, four parameterizations, several alignment assumptions, more than a dozen learning rates, and fourteen model sizes up to 26.8B parameters. We find that the best learning rate scaling prescription would often have been excluded by the assumptions in prior work. Our results show that all parameterizations, not just maximal update parameterization (muP), can achieve hyperparameter transfer; moreover, our novel per-layer learning rate prescription for standard parameterization outperforms muP. Finally, we demonstrate that an overlooked aspect of parameterization, the epsilon parameter in Adam, must be scaled correctly to avoid gradient underflow and propose Adam-atan2, a new numerically stable, scale-invariant version of Adam that eliminates the epsilon hyperparameter entirely.

We propose a new method called the N-particle underdamped Langevin algorithm for optimizing a special class of non-linear functionals defined over the space of probability measures. Examples of problems with this formulation include training mean-field neural networks, maximum mean discrepancy minimization and kernel Stein discrepancy minimization. Our algorithm is based on a novel spacetime discretization of the mean-field underdamped Langevin dynamics, for which we provide a new, fast mixing guarantee. In addition, we demonstrate that our algorithm converges globally in total variation distance, bridging the theoretical gap between the dynamics and its practical implementation.

In recent years, there has been an emerging trend of combining two innovations in computer science and physics to achieve better computation capability. Exploring the potential of quantum computation to achieve highly efficient performance in various tasks is a vital development in engineering and a valuable question in sciences, as it has a significant potential to provide exponential speedups for technologically complex problems that are specifically advantageous to quantum computers. However, one key issue in unleashing this potential is constructing an efficient approach to load classical data into quantum states that can be executed by quantum computers or quantum simulators on classical hardware. Therefore, the split-step quantum walks (SSQW) algorithm was proposed to address this limitation. We facilitate SSQW to design parameterized quantum circuits (PQC) that can generate probability distributions and optimize the parameters to achieve the desired distribution using a variational solver. A practical example of implementing SSQW using Qiskit has been released as open-source software. Showing its potential as a promising method for generating desired probability amplitude distributions highlights the potential application of SSQW in option pricing through quantum simulation.

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.

We propose a quantum version of a generative diffusion model. In this algorithm, artificial neural networks are replaced with parameterized quantum circuits, in order to directly generate quantum states. We present both a full quantum and a latent quantum version of the algorithm; we also present a conditioned version of these models. The models' performances have been evaluated using quantitative metrics complemented by qualitative assessments. An implementation of a simplified version of the algorithm has been executed on real NISQ quantum hardware.

Recently, partial Bayesian neural networks (pBNNs), which only consider a subset of the parameters to be stochastic, were shown to perform competitively with full Bayesian neural networks. However, pBNNs are often multi-modal in the latent-variable space and thus challenging to approximate with parametric models. To address this problem, we propose an efficient sampling-based training strategy, wherein the training of a pBNN is formulated as simulating a Feynman--Kac model. We then describe variations of sequential Monte Carlo samplers that allow us to simultaneously estimate the parameters and the latent posterior distribution of this model at a tractable computational cost. We show on various synthetic and real-world datasets that our proposed training scheme outperforms the state of the art in terms of predictive performance.

We introduce a novel approach for analyzing the training dynamics of ReLU networks by examining the characteristic activation boundaries of individual ReLU neurons. Our proposed analysis reveals a critical instability in common neural network parameterizations and normalizations during stochastic optimization, which impedes fast convergence and hurts generalization performance. Addressing this, we propose Geometric Parameterization (GmP), a novel neural network parameterization technique that effectively separates the radial and angular components of weights in the hyperspherical coordinate system. We show theoretically that GmP resolves the aforementioned instability issue. We report empirical results on various models and benchmarks to verify GmP's theoretical advantages of optimization stability, convergence speed and generalization performance.

This thesis introduces quantum natural language processing (QNLP) models based on a simple yet powerful analogy between computational linguistics and quantum mechanics: grammar as entanglement. The grammatical structure of text and sentences connects the meaning of words in the same way that entanglement structure connects the states of quantum systems. Category theory allows to make this language-to-qubit analogy formal: it is a monoidal functor from grammar to vector spaces. We turn this abstract analogy into a concrete algorithm that translates the grammatical structure onto the architecture of parameterised quantum circuits. We then use a hybrid classical-quantum algorithm to train the model so that evaluating the circuits computes the meaning of sentences in data-driven tasks. The implementation of QNLP models motivated the development of DisCoPy (Distributional Compositional Python), the toolkit for applied category theory of which the first chapter gives a comprehensive overview. String diagrams are the core data structure of DisCoPy, they allow to reason about computation at a high level of abstraction. We show how they can encode both grammatical structures and quantum circuits, but also logical formulae, neural networks or arbitrary Python code. Monoidal functors allow to translate these abstract diagrams into concrete computation, interfacing with optimised task-specific libraries. The second chapter uses DisCopy to implement QNLP models as parameterised functors from grammar to quantum circuits. It gives a first proof-of-concept for the more general concept of functorial learning: generalising machine learning from functions to functors by learning from diagram-like data. In order to learn optimal functor parameters via gradient descent, we introduce the notion of diagrammatic differentiation: a graphical calculus for computing the gradients of parameterised diagrams.

Second-order optimization has been developed to accelerate the training of deep neural networks and it is being applied to increasingly larger-scale models. In this study, towards training on further larger scales, we identify a specific parameterization for second-order optimization that promotes feature learning in a stable manner even if the network width increases significantly. Inspired by a maximal update parameterization, we consider a one-step update of the gradient and reveal the appropriate scales of hyperparameters including random initialization, learning rates, and damping terms. Our approach covers two major second-order optimization algorithms, K-FAC and Shampoo, and we demonstrate that our parameterization achieves higher generalization performance in feature learning. In particular, it enables us to transfer the hyperparameters across models with different widths.

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

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

Global climate models typically operate at a grid resolution of hundreds of kilometers and fail to resolve atmospheric mesoscale processes, e.g., clouds, precipitation, and gravity waves (GWs). Model representation of these processes and their sources is essential to the global circulation and planetary energy budget, but subgrid scale contributions from these processes are often only approximately represented in models using parameterizations. These parameterizations are subject to approximations and idealizations, which limit their capability and accuracy. The most drastic of these approximations is the "single-column approximation" which completely neglects the horizontal evolution of these processes, resulting in key biases in current climate models. With a focus on atmospheric GWs, we present the first-ever global simulation of atmospheric GW fluxes using machine learning (ML) models trained on the WINDSET dataset to emulate global GW emulation in the atmosphere, as an alternative to traditional single-column parameterizations. Using an Attention U-Net-based architecture trained on globally resolved GW momentum fluxes, we illustrate the importance and effectiveness of global nonlocality, when simulating GWs using data-driven schemes.

We study uncertainty quantification for partial differential equations subject to domain uncertainty. We parameterize the random domain using the model recently considered by Chernov and Le (2024) as well as Harbrecht, Schmidlin, and Schwab (2024) in which the input random field is assumed to belong to a Gevrey smoothness class. This approach has the advantage of being substantially more general than models which assume a particular parametric representation of the input random field such as a Karhunen-Loeve series expansion. We consider both the Poisson equation as well as the heat equation and design randomly shifted lattice quasi-Monte Carlo (QMC) cubature rules for the computation of the expected solution under domain uncertainty. We show that these QMC rules exhibit dimension-independent, essentially linear cubature convergence rates in this framework. In addition, we complete the error analysis by taking into account the approximation errors incurred by dimension truncation of the random input field and finite element discretization. Numerical experiments are presented to confirm the theoretical rates.

We present a method for parametrizing sub-grid processes in the Shallow Water equations. We define coarse variables and local spatial averages and use a feed-forward neural network to learn sub-grid fluxes. Our method results in a local parametrization that uses a four-point computational stencil, which has several advantages over globally coupled parametrizations. We demonstrate numerically that our method improves energy balance in long-term turbulent simulations and also accurately reproduces individual solutions. The neural network parametrization can be easily combined with flux limiting to reduce oscillations near shocks. More importantly, our method provides reliable parametrizations, even in dynamical regimes that are not included in the training data.

Despite the growing application of Large Language Models (LLMs) to theoretical physics, there is little academic exploration into how domain-specific physics reasoning ability develops while training these models. To investigate this, we perform the first academic fine-tuning study of small (7B-parameter) reasoning models dedicated specifically to theoretical physics. Because open-source verifiable training data required to train such capabilities is scarce, we developed a robust data generation pipeline that can both create synthetic problems and make existing human-authored problems suitable for model training. Selecting Quantum Field Theory (QFT) as our primary domain, we generated over 2,500 synthetic problems alongside a curated collection of human-adapted problems sourced from arXiv and standard pedagogical resources. We conduct both Reinforcement Learning (RL) and Supervised Fine-Tuning (SFT) experiments, benchmarking performance gains as well as generalization to other physics domains. We perform an extensive analysis of model chains-of-though before and after fine-tuning, to understand how reasoning errors evolve during RL and SFT. Finally, we publicly release our data pipeline, verifiable QFT training data, and sim200M tokens of QFT reasoning traces.

Physics-informed deep learning often faces optimization challenges due to the complexity of solving partial differential equations (PDEs), which involve exploring large solution spaces, require numerous iterations, and can lead to unstable training. These challenges arise particularly from the ill-conditioning of the optimization problem caused by the differential terms in the loss function. To address these issues, we propose learning a solver, i.e., solving PDEs using a physics-informed iterative algorithm trained on data. Our method learns to condition a gradient descent algorithm that automatically adapts to each PDE instance, significantly accelerating and stabilizing the optimization process and enabling faster convergence of physics-aware models. Furthermore, while traditional physics-informed methods solve for a single PDE instance, our approach extends to parametric PDEs. Specifically, we integrate the physical loss gradient with PDE parameters, allowing our method to solve over a distribution of PDE parameters, including coefficients, initial conditions, and boundary conditions. We demonstrate the effectiveness of our approach through empirical experiments on multiple datasets, comparing both training and test-time optimization performance. The code is available at https://github.com/2ailesB/neural-parametric-solver.

We present the analytic evaluation of the gravitational energy and of the angular momentum flux with tidal effects for inspiraling compact binaries, at next-to-next-to-leading post-Newtoian (2PN) order, within the effective field theory diagrammatic approach. We first compute the stress-energy tensor for a binary system, that requires the evaluation of two-point Feynman integrals, up to two loops. Then, we extract the multipole moments of the system, which we present for generic orbits in center-of-mass coordinates, and which are needed for the evaluation of the total gravitational energy and the angular momentum flux, for generic orbits. Finally, we provide the expression of gauge invariant quantities such as the fluxes, and the mode amplitudes and phase of the emitted gravitational wave, for circular orbits. Our findings are useful to update earlier theoretical studies as well as related phenomenological analyses, and waveform models

Many machine learning models based on neural networks exhibit scaling laws: their performance scales as power laws with respect to the sizes of the model and training data set. We use large-N field theory methods to solve a model recently proposed by Maloney, Roberts and Sully which provides a simplified setting to study neural scaling laws. Our solution extends the result in this latter paper to general nonzero values of the ridge parameter, which are essential to regularize the behavior of the model. In addition to obtaining new and more precise scaling laws, we also uncover a duality transformation at the diagrams level which explains the symmetry between model and training data set sizes. The same duality underlies recent efforts to design neural networks to simulate quantum field theories.

The Muon optimizer has rapidly emerged as a powerful, geometry-aware alternative to AdamW, demonstrating strong performance in large-scale training of neural networks. However, a critical theory-practice disconnect exists: Muon's efficiency relies on fast, approximate orthogonalization, yet all prior theoretical work analyzes an idealized, computationally intractable version assuming exact SVD-based updates. This work moves beyond the ideal by providing the first analysis of the inexact orthogonalized update at Muon's core. We develop our analysis within the general framework of Linear Minimization Oracle (LMO)-based optimization, introducing a realistic additive error model to capture the inexactness of practical approximation schemes. Our analysis yields explicit bounds that quantify performance degradation as a function of the LMO inexactness/error. We reveal a fundamental coupling between this inexactness and the optimal step size and momentum: lower oracle precision requires a smaller step size but larger momentum parameter. These findings elevate the approximation procedure (e.g., the number of Newton-Schulz steps) from an implementation detail to a critical parameter that must be co-tuned with the learning schedule. NanoGPT experiments directly confirm the predicted coupling, with optimal learning rates clearly shifting as approximation precision changes.

Riemannian diffusion models draw inspiration from standard Euclidean space diffusion models to learn distributions on general manifolds. Unfortunately, the additional geometric complexity renders the diffusion transition term inexpressible in closed form, so prior methods resort to imprecise approximations of the score matching training objective that degrade performance and preclude applications in high dimensions. In this work, we reexamine these approximations and propose several practical improvements. Our key observation is that most relevant manifolds are symmetric spaces, which are much more amenable to computation. By leveraging and combining various ans\"{a}tze, we can quickly compute relevant quantities to high precision. On low dimensional datasets, our correction produces a noticeable improvement, allowing diffusion to compete with other methods. Additionally, we show that our method enables us to scale to high dimensional tasks on nontrivial manifolds. In particular, we model QCD densities on SU(n) lattices and contrastively learned embeddings on high dimensional hyperspheres.

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.

We explore a generative machine learning-based approach for estimating multi-dimensional probability density functions (PDFs) in a target sample using a statistically independent but related control sample - a common challenge in particle physics data analysis. The generative model must accurately reproduce individual observable distributions while preserving the correlations between them, based on the input multidimensional distribution from the control sample. Here we present a conditional normalizing flow model (CNF) based on a chain of bijectors which learns to transform unpaired simulation events to data events. We assess the performance of the CNF model in the context of LHC Higgs to diphoton analysis, where we use the CNF model to convert a Monte Carlo diphoton sample to one that models data. We show that the CNF model can accurately model complex data distributions and correlations. We also leverage the recently popularized Modified Differential Multiplier Method (MDMM) to improve the convergence of our model and assign physical meaning to usually arbitrary loss-function parameters.

The Maximal Update Parametrization (muP) aims to make the optimal hyperparameters (HPs) of a model independent of its size, allowing them to be swept using a cheap proxy model rather than the full-size target model. We present a new scheme, u-muP, which improves upon muP by combining it with Unit Scaling, a method for designing models that makes them easy to train in low-precision. The two techniques have a natural affinity: muP ensures that the scale of activations is independent of model size, and Unit Scaling ensures that activations, weights and gradients begin training with a scale of one. This synthesis opens the door to a simpler scheme, whose default values are near-optimal. This in turn facilitates a more efficient sweeping strategy, with u-muP models reaching a lower loss than comparable muP models and working out-of-the-box in FP8.

This paper introduces a novel theoretical simplification of the Diffusion Schr\"odinger Bridge (DSB) that facilitates its unification with Score-based Generative Models (SGMs), addressing the limitations of DSB in complex data generation and enabling faster convergence and enhanced performance. By employing SGMs as an initial solution for DSB, our approach capitalizes on the strengths of both frameworks, ensuring a more efficient training process and improving the performance of SGM. We also propose a reparameterization technique that, despite theoretical approximations, practically improves the network's fitting capabilities. Our extensive experimental evaluations confirm the effectiveness of the simplified DSB, demonstrating its significant improvements. We believe the contributions of this work pave the way for advanced generative modeling. The code is available at https://github.com/checkcrab/SDSB.

The classical development of neural networks has primarily focused on learning mappings between finite dimensional Euclidean spaces or finite sets. We propose a generalization of neural networks to learn operators, termed neural operators, that map between infinite dimensional function spaces. We formulate the neural operator as a composition of linear integral operators and nonlinear activation functions. We prove a universal approximation theorem for our proposed neural operator, showing that it can approximate any given nonlinear continuous operator. The proposed neural operators are also discretization-invariant, i.e., they share the same model parameters among different discretization of the underlying function spaces. Furthermore, we introduce four classes of efficient parameterization, viz., graph neural operators, multi-pole graph neural operators, low-rank neural operators, and Fourier neural operators. An important application for neural operators is learning surrogate maps for the solution operators of partial differential equations (PDEs). We consider standard PDEs such as the Burgers, Darcy subsurface flow, and the Navier-Stokes equations, and show that the proposed neural operators have superior performance compared to existing machine learning based methodologies, while being several orders of magnitude faster than conventional PDE solvers.

We implement physics-informed neural networks (PINNs) to solve the time-independent Schr\"odinger equation for three canonical one-dimensional quantum potentials: an infinite square well, a finite square well, and a finite barrier. The PINN models incorporate trial wavefunctions that exactly satisfy boundary conditions (Dirichlet zeros at domain boundaries), and they optimize a loss functional combining the PDE residual with a normalization constraint. For the infinite well, the ground-state energy is known (E = pi^2 in dimensionless units) and held fixed in training, whereas for the finite well and barrier, the eigenenergy is treated as a trainable parameter. We use fully-connected neural networks with smooth activation functions to represent the wavefunction and demonstrate that PINNs can learn the ground-state eigenfunctions and eigenvalues for these quantum systems. The results show that the PINN-predicted wavefunctions closely match analytical solutions or expected behaviors, and the learned eigenenergies converge to known values. We present training logs and convergence of the energy parameter, as well as figures comparing the PINN solutions to exact results. The discussion addresses the performance of PINNs relative to traditional numerical methods, highlighting challenges such as convergence to the correct eigenvalue, sensitivity to initialization, and the difficulty of modeling discontinuous potentials. We also discuss the importance of the normalization term to resolve the scaling ambiguity of the wavefunction. Finally, we conclude that PINNs are a viable approach for quantum eigenvalue problems, and we outline future directions including extensions to higher-dimensional and time-dependent Schr\"odinger equations.

This paper introduces Quantum-PEFT that leverages quantum computations for parameter-efficient fine-tuning (PEFT). Unlike other additive PEFT methods, such as low-rank adaptation (LoRA), Quantum-PEFT exploits an underlying full-rank yet surprisingly parameter efficient quantum unitary parameterization. With the use of Pauli parameterization, the number of trainable parameters grows only logarithmically with the ambient dimension, as opposed to linearly as in LoRA-based PEFT methods. Quantum-PEFT achieves vanishingly smaller number of trainable parameters than the lowest-rank LoRA as dimensions grow, enhancing parameter efficiency while maintaining a competitive performance. We apply Quantum-PEFT to several transfer learning benchmarks in language and vision, demonstrating significant advantages in parameter efficiency.

Diffusion probabilistic models (DPMs) have exhibited excellent performance for high-fidelity image generation while suffering from inefficient sampling. Recent works accelerate the sampling procedure by proposing fast ODE solvers that leverage the specific ODE form of DPMs. However, they highly rely on specific parameterization during inference (such as noise/data prediction), which might not be the optimal choice. In this work, we propose a novel formulation towards the optimal parameterization during sampling that minimizes the first-order discretization error of the ODE solution. Based on such formulation, we propose DPM-Solver-v3, a new fast ODE solver for DPMs by introducing several coefficients efficiently computed on the pretrained model, which we call empirical model statistics. We further incorporate multistep methods and a predictor-corrector framework, and propose some techniques for improving sample quality at small numbers of function evaluations (NFE) or large guidance scales. Experiments show that DPM-Solver-v3 achieves consistently better or comparable performance in both unconditional and conditional sampling with both pixel-space and latent-space DPMs, especially in 5sim10 NFEs. We achieve FIDs of 12.21 (5 NFE), 2.51 (10 NFE) on unconditional CIFAR10, and MSE of 0.55 (5 NFE, 7.5 guidance scale) on Stable Diffusion, bringing a speed-up of 15\%sim30\% compared to previous state-of-the-art training-free methods. Code is available at https://github.com/thu-ml/DPM-Solver-v3.

Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies to compute forces and higher-order derivatives. Furthermore, such densities are often defined on non-trivial topologies. A recent example are Boltzmann Generators for generating 3D-structures of peptides and small proteins. These generative models leverage the space of internal coordinates (dihedrals, angles, and bonds), which is a product of hypertori and compact intervals. In this work, we introduce a class of smooth mixture transformations working on both compact intervals and hypertori. Mixture transformations employ root-finding methods to invert them in practice, which has so far prevented bi-directional flow training. To this end, we show that parameter gradients and forces of such inverses can be computed from forward evaluations via the inverse function theorem. We demonstrate two advantages of such smooth flows: they allow training by force matching to simulation data and can be used as potentials in molecular dynamics simulations.

We demonstrate that Muon, the simplest instantiation of a second-order optimizer, explicitly expands the Pareto frontier over AdamW on the compute-time tradeoff. We find that Muon is more effective than AdamW in retaining data efficiency at large batch sizes, far beyond the so-called critical batch size, while remaining computationally efficient, thus enabling more economical training. We study the combination of Muon and the maximal update parameterization (muP) for efficient hyperparameter transfer and present a simple telescoping algorithm that accounts for all sources of error in muP while introducing only a modest overhead in resources. We validate our findings through extensive experiments with model sizes up to four billion parameters and ablations on the data distribution and architecture.

In several recently proposed stochastic optimization methods (e.g. RMSProp, Adam, Adadelta), parameter updates are scaled by the inverse square roots of exponential moving averages of squared past gradients. Maintaining these per-parameter second-moment estimators requires memory equal to the number of parameters. For the case of neural network weight matrices, we propose maintaining only the per-row and per-column sums of these moving averages, and estimating the per-parameter second moments based on these sums. We demonstrate empirically that this method produces similar results to the baseline. Secondly, we show that adaptive methods can produce larger-than-desired updates when the decay rate of the second moment accumulator is too slow. We propose update clipping and a gradually increasing decay rate scheme as remedies. Combining these methods and dropping momentum, we achieve comparable results to the published Adam regime in training the Transformer model on the WMT 2014 English-German machine translation task, while using very little auxiliary storage in the optimizer. Finally, we propose scaling the parameter updates based on the scale of the parameters themselves.

This paper focuses on the construction of a general parametric model that can be implemented executing multiple swap tests over few qubits and applying a suitable measurement protocol. The model turns out to be equivalent to a two-layer feedforward neural network which can be realized combining small quantum modules. The advantages and the perspectives of the proposed quantum method are discussed.

Given ample experimental data from a system governed by differential equations, it is possible to use deep learning techniques to construct the underlying differential operators. In this work we perform symbolic discovery of differential operators in a situation where there is sparse experimental data. This small data regime in machine learning can be made tractable by providing our algorithms with prior information about the underlying dynamics. Physics Informed Neural Networks (PINNs) have been very successful in this regime (reconstructing entire ODE solutions using only a single point or entire PDE solutions with very few measurements of the initial condition). We modify the PINN approach by adding a neural network that learns a representation of unknown hidden terms in the differential equation. The algorithm yields both a surrogate solution to the differential equation and a black-box representation of the hidden terms. These hidden term neural networks can then be converted into symbolic equations using symbolic regression techniques like AI Feynman. In order to achieve convergence of these neural networks, we provide our algorithms with (noisy) measurements of both the initial condition as well as (synthetic) experimental data obtained at later times. We demonstrate strong performance of this approach even when provided with very few measurements of noisy data in both the ODE and PDE regime.

We introduce Post-Optimization Model Edit (POME), a new algorithm that enhances the performance of fine-tuned large language models using only their pretrained and fine-tuned checkpoints, without requiring extra data or further optimization. The core idea is to apply a muon-style projection to ΔW, the difference between the fine-tuned and pretrained weights. This projection uses truncated singular value decomposition (SVD) to equalize the influence of dominant update directions and prune small singular values, which often represent noise. As a simple post-processing step, POME is completely decoupled from the training pipeline. It requires zero modifications and imposes no overhead, making it universally compatible with any optimizer or distributed framework. POME delivers consistent gains, boosting average performance by +2.5\% on GSM8K and +1.0\% on code generation. Its broad applicability -- from 7B foundation models to 72B RLHF-instructed models -- establishes it as a practical, zero-cost enhancement for any fine-tuning pipeline. Code is available at https://github.com/NUS-HPC-AI-Lab/POME.

Conventional diffusion models typically relies on a fixed forward process, which implicitly defines complex marginal distributions over latent variables. This can often complicate the reverse process' task in learning generative trajectories, and results in costly inference for diffusion models. To address these limitations, we introduce Neural Flow Diffusion Models (NFDM), a novel framework that enhances diffusion models by supporting a broader range of forward processes beyond the fixed linear Gaussian. We also propose a novel parameterization technique for learning the forward process. Our framework provides an end-to-end, simulation-free optimization objective, effectively minimizing a variational upper bound on the negative log-likelihood. Experimental results demonstrate NFDM's strong performance, evidenced by state-of-the-art likelihood estimation. Furthermore, we investigate NFDM's capacity for learning generative dynamics with specific characteristics, such as deterministic straight lines trajectories. This exploration underscores NFDM's versatility and its potential for a wide range of applications.

The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.

A dynamical model based on a phenomenological charm quark-nucleon(c-N) potential v_{cN} and the Pomeron-exchange mechanism is constructed to investigate the J/Psi photo-production on the nucleon from threshold to invariant mass W=300 GeV. The J/Psi-N potential,V_{J/Psi N}(r),is constructed by folding v_{cN} into the wavefunction Phi_{J/Psi}(cc) of J/Psi within a Constituent Quark Model(CQM) of Ref.[43]. A photo-production amplitude is also generated by v_{cN} by a cc-loop integration over the gammarightarrow cc vertex function and Phi_{J/Psi}(cc). No commonly used Vector Meson Dominance assumption is used to define this photo-production amplitude which is needed to describe the data near the threshold. The potential v_{cN}(r) is parameterized in a form such that the predicted V_{J/Psi N}(r) at large distances has the same Yukawa potential form extracted from a Lattice QCD(LQCD) calculation of Ref.[18]. The parameters of v_{cN} are determined by fitting the total cross section data of JLab by performing calculations that include J/Psi-N final state interactions(FSI). The resulting differential cross sections are found in good agreements with the data. It is shown that the FSI effects dominate the cross section in the very near threshold region, allowing for sensitive testing of the predicted J/Psi-N scattering amplitudes. By imposing the constraints of J/Psi-N potential extracted from the LQCD calculation, we have obtained three J/Psi-N potentials which fit the JLab data equally well. The resulting J/Psi-N scattering lengths are in the range of a=(-0.05 fm sim -0.25 fm). With the determined v_{cN}(r) and the wavefunctions generated from the same CQM, the constructed model is used to predict the cross sections of photo-production of eta_c(1S) and Psi(2S) mesons for future experimental tests.

Neural networks are a commonly used approach to replace physical models with computationally cheap surrogates. Parametric uncertainty quantification can be included in training, assuming that an accurate prior distribution of the model parameters is available. Here we study the common opposite situation, where direct screening or random sampling of model parameters leads to exhaustive training times and evaluations at unphysical parameter values. Our solution is to decouple uncertainty quantification from network architecture. Instead of sampling network weights, we introduce the model-parameter distribution as an input to network training via Markov chain Monte Carlo (MCMC). In this way, the surrogate achieves the same uncertainty quantification as the underlying physical model, but with substantially reduced computation time. The approach is fully agnostic with respect to the neural network choice. In our examples, we present a quantile emulator for prediction and a novel autoencoder-based ODE network emulator that can flexibly estimate different trajectory paths corresponding to different ODE model parameters. Moreover, we present a mathematical analysis that provides a transparent way to relate potential performance loss to measurable distribution mismatch.

A class of generative models that unifies flow-based and diffusion-based methods is introduced. These models extend the framework proposed in Albergo & Vanden-Eijnden (2023), enabling the use of a broad class of continuous-time stochastic processes called `stochastic interpolants' to bridge any two arbitrary probability density functions exactly in finite time. These interpolants are built by combining data from the two prescribed densities with an additional latent variable that shapes the bridge in a flexible way. The time-dependent probability density function of the stochastic interpolant is shown to satisfy a first-order transport equation as well as a family of forward and backward Fokker-Planck equations with tunable diffusion coefficient. Upon consideration of the time evolution of an individual sample, this viewpoint immediately leads to both deterministic and stochastic generative models based on probability flow equations or stochastic differential equations with an adjustable level of noise. The drift coefficients entering these models are time-dependent velocity fields characterized as the unique minimizers of simple quadratic objective functions, one of which is a new objective for the score of the interpolant density. We show that minimization of these quadratic objectives leads to control of the likelihood for generative models built upon stochastic dynamics, while likelihood control for deterministic dynamics is more stringent. We also discuss connections with other methods such as score-based diffusion models, stochastic localization processes, probabilistic denoising techniques, and rectifying flows. In addition, we demonstrate that stochastic interpolants recover the Schr\"odinger bridge between the two target densities when explicitly optimizing over the interpolant. Finally, algorithmic aspects are discussed and the approach is illustrated on numerical examples.

The advancements in neural rendering have increased the need for techniques that enable intuitive editing of 3D objects represented as neural implicit surfaces. This paper introduces a novel neural algorithm for parameterizing neural implicit surfaces to simple parametric domains like spheres and polycubes. Our method allows users to specify the number of cubes in the parametric domain, learning a configuration that closely resembles the target 3D object's geometry. It computes bi-directional deformation between the object and the domain using a forward mapping from the object's zero level set and an inverse deformation for backward mapping. We ensure nearly bijective mapping with a cycle loss and optimize deformation smoothness. The parameterization quality, assessed by angle and area distortions, is guaranteed using a Laplacian regularizer and an optimized learned parametric domain. Our framework integrates with existing neural rendering pipelines, using multi-view images of a single object or multiple objects of similar geometries to reconstruct 3D geometry and compute texture maps automatically, eliminating the need for any prior information. We demonstrate the method's effectiveness on images of human heads and man-made objects.

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.

We present a new algorithm to optimize distributions defined implicitly by parameterized stochastic diffusions. Doing so allows us to modify the outcome distribution of sampling processes by optimizing over their parameters. We introduce a general framework for first-order optimization of these processes, that performs jointly, in a single loop, optimization and sampling steps. This approach is inspired by recent advances in bilevel optimization and automatic implicit differentiation, leveraging the point of view of sampling as optimization over the space of probability distributions. We provide theoretical guarantees on the performance of our method, as well as experimental results demonstrating its effectiveness in real-world settings.

Understanding transition pathways between two meta-stable states of a molecular system is crucial to advance drug discovery and material design. However, unbiased molecular dynamics (MD) simulations are computationally infeasible because of the high energy barriers that separate these states. Although recent machine learning techniques are proposed to sample rare events, they are often limited to simple systems and rely on collective variables (CVs) derived from costly domain expertise. In this paper, we introduce a novel approach that trains diffusion path samplers (DPS) to address the transition path sampling (TPS) problem without requiring CVs. We reformulate the problem as an amortized sampling from the transition path distribution by minimizing the log-variance divergence between the path distribution induced by DPS and the transition path distribution. Based on the log-variance divergence, we propose learnable control variates to reduce the variance of gradient estimators and the off-policy training objective with replay buffers and simulated annealing techniques to improve sample efficiency and diversity. We also propose a scale-based equivariant parameterization of the bias forces to ensure scalability for large systems. We extensively evaluate our approach, termed TPS-DPS, on a synthetic system, small peptide, and challenging fast-folding proteins, demonstrating that it produces more realistic and diverse transition pathways than existing baselines.

Simulating physical systems governed by Lagrangian dynamics often entails solving partial differential equations (PDEs) over high-resolution spatial domains, leading to significant computational expense. Reduced-order modeling (ROM) mitigates this cost by evolving low-dimensional latent representations of the underlying system. While neural ROMs enable querying solutions from latent states at arbitrary spatial points, their latent states typically represent the global domain and struggle to capture localized, highly dynamic behaviors such as fluids. We propose a sampling-based reduction framework that evolves Lagrangian systems directly in physical space over the particles themselves, reducing the number of active degrees of freedom via data-driven neural PDE operators. To enable querying at arbitrary spatial locations, we introduce a learnable kernel parameterization that uses local spatial information from time-evolved sample particles to infer the underlying solution manifold. Empirically, our approach achieves a 6.6x to 32x reduction in input dimensionality while maintaining high-fidelity evaluations across diverse Lagrangian regimes, including fluid flows, granular media, and elastoplastic dynamics. We refer to this framework as GIOROM (Geometry-Informed Reduced-Order Modeling). All code and data are available at: https://github.com/HrishikeshVish/GIOROM

Geometric model fitting is a challenging but fundamental computer vision problem. Recently, quantum optimization has been shown to enhance robust fitting for the case of a single model, while leaving the question of multi-model fitting open. In response to this challenge, this paper shows that the latter case can significantly benefit from quantum hardware and proposes the first quantum approach to multi-model fitting (MMF). We formulate MMF as a problem that can be efficiently sampled by modern adiabatic quantum computers without the relaxation of the objective function. We also propose an iterative and decomposed version of our method, which supports real-world-sized problems. The experimental evaluation demonstrates promising results on a variety of datasets. The source code is available at: https://github.com/FarinaMatteo/qmmf.

Machine learning based solvers have garnered much attention in physical simulation and scientific computing, with a prominent example, physics-informed neural networks (PINNs). However, PINNs often struggle to solve high-frequency and multi-scale PDEs, which can be due to spectral bias during neural network training. To address this problem, we resort to the Gaussian process (GP) framework. To flexibly capture the dominant frequencies, we model the power spectrum of the PDE solution with a student t mixture or Gaussian mixture. We apply the inverse Fourier transform to obtain the covariance function (by Wiener-Khinchin theorem). The covariance derived from the Gaussian mixture spectrum corresponds to the known spectral mixture kernel. Next, we estimate the mixture weights in the log domain, which we show is equivalent to placing a Jeffreys prior. It automatically induces sparsity, prunes excessive frequencies, and adjusts the remaining toward the ground truth. Third, to enable efficient and scalable computation on massive collocation points, which are critical to capture high frequencies, we place the collocation points on a grid, and multiply our covariance function at each input dimension. We use the GP conditional mean to predict the solution and its derivatives so as to fit the boundary condition and the equation itself. As a result, we can derive a Kronecker product structure in the covariance matrix. We use Kronecker product properties and multilinear algebra to promote computational efficiency and scalability, without low-rank approximations. We show the advantage of our method in systematic experiments. The code is released at https://github.com/xuangu-fang/Gaussian-Process-Slover-for-High-Freq-PDE.

Neural operators have shown promise in learning solution maps of partial differential equations (PDEs), but they often struggle to generalize when test inputs lie outside the training distribution, such as novel initial conditions, unseen PDE coefficients or unseen physics. Prior works address this limitation with large-scale multiple physics pretraining followed by fine-tuning, but this still requires examples from the new dynamics, falling short of true zero-shot generalization. In this work, we propose a method to enhance generalization at test time, i.e., without modifying pretrained weights. Building on DISCO, which provides a dictionary of neural operators trained across different dynamics, we introduce a neural operator splitting strategy that, at test time, searches over compositions of training operators to approximate unseen dynamics. On challenging out-of-distribution tasks including parameter extrapolation and novel combinations of physics phenomena, our approach achieves state-of-the-art zero-shot generalization results, while being able to recover the underlying PDE parameters. These results underscore test-time computation as a key avenue for building flexible, compositional, and generalizable neural operators.

Reduced-order modeling (ROM) of time-dependent and parameterized differential equations aims to accelerate the simulation of complex high-dimensional systems by learning a compact latent manifold representation that captures the characteristics of the solution fields and their time-dependent dynamics. Although high-fidelity numerical solvers generate the training datasets, they have thus far been excluded from the training process, causing the learned latent dynamics to drift away from the discretized governing physics. This mismatch often limits generalization and forecasting capabilities. In this work, we propose Physics-informed ROM (Φ-ROM) by incorporating differentiable PDE solvers into the training procedure. Specifically, the latent space dynamics and its dependence on PDE parameters are shaped directly by the governing physics encoded in the solver, ensuring a strong correspondence between the full and reduced systems. Our model outperforms state-of-the-art data-driven ROMs and other physics-informed strategies by accurately generalizing to new dynamics arising from unseen parameters, enabling long-term forecasting beyond the training horizon, maintaining continuity in both time and space, and reducing the data cost. Furthermore, Φ-ROM learns to recover and forecast the solution fields even when trained or evaluated with sparse and irregular observations of the fields, providing a flexible framework for field reconstruction and data assimilation. We demonstrate the framework's robustness across various PDE solvers and highlight its broad applicability by providing an open-source JAX implementation that is readily extensible to other PDE systems and differentiable solvers, available at https://phi-rom.github.io.

Variational inference using the reparameterization trick has enabled large-scale approximate Bayesian inference in complex probabilistic models, leveraging stochastic optimization to sidestep intractable expectations. The reparameterization trick is applicable when we can simulate a random variable by applying a differentiable deterministic function on an auxiliary random variable whose distribution is fixed. For many distributions of interest (such as the gamma or Dirichlet), simulation of random variables relies on acceptance-rejection sampling. The discontinuity introduced by the accept-reject step means that standard reparameterization tricks are not applicable. We propose a new method that lets us leverage reparameterization gradients even when variables are outputs of a acceptance-rejection sampling algorithm. Our approach enables reparameterization on a larger class of variational distributions. In several studies of real and synthetic data, we show that the variance of the estimator of the gradient is significantly lower than other state-of-the-art methods. This leads to faster convergence of stochastic gradient variational inference.

Generative machine learning methods, such as diffusion models and flow matching, have shown great potential in modeling complex system behaviors and building efficient surrogate models. However, these methods typically learn the underlying physics implicitly from data. We propose Physics-Based Flow Matching (PBFM), a novel generative framework that explicitly embeds physical constraints, both PDE residuals and algebraic relations, into the flow matching objective. We also introduce temporal unrolling at training time that improves the accuracy of the final, noise-free sample prediction. Our method jointly minimizes the flow matching loss and the physics-based residual loss without requiring hyperparameter tuning of their relative weights. Additionally, we analyze the role of the minimum noise level, sigma_{min}, in the context of physical constraints and evaluate a stochastic sampling strategy that helps to reduce physical residuals. Through extensive benchmarks on three representative PDE problems, we show that our approach yields up to an 8times more accurate physical residuals compared to FM, while clearly outperforming existing algorithms in terms of distributional accuracy. PBFM thus provides a principled and efficient framework for surrogate modeling, uncertainty quantification, and accelerated simulation in physics and engineering applications.

Structural optimization is a popular method for designing objects such as bridge trusses, airplane wings, and optical devices. Unfortunately, the quality of solutions depends heavily on how the problem is parameterized. In this paper, we propose using the implicit bias over functions induced by neural networks to improve the parameterization of structural optimization. Rather than directly optimizing densities on a grid, we instead optimize the parameters of a neural network which outputs those densities. This reparameterization leads to different and often better solutions. On a selection of 116 structural optimization tasks, our approach produces the best design 50% more often than the best baseline method.

Despite the success of physics-informed neural networks (PINNs) in approximating partial differential equations (PDEs), PINNs can sometimes fail to converge to the correct solution in problems involving complicated PDEs. This is reflected in several recent studies on characterizing the "failure modes" of PINNs, although a thorough understanding of the connection between PINN failure modes and sampling strategies is missing. In this paper, we provide a novel perspective of failure modes of PINNs by hypothesizing that training PINNs relies on successful "propagation" of solution from initial and/or boundary condition points to interior points. We show that PINNs with poor sampling strategies can get stuck at trivial solutions if there are propagation failures, characterized by highly imbalanced PDE residual fields. To mitigate propagation failures, we propose a novel Retain-Resample-Release sampling (R3) algorithm that can incrementally accumulate collocation points in regions of high PDE residuals with little to no computational overhead. We provide an extension of R3 sampling to respect the principle of causality while solving time-dependent PDEs. We theoretically analyze the behavior of R3 sampling and empirically demonstrate its efficacy and efficiency in comparison with baselines on a variety of PDE problems.

We consider in this work quantities that can be obtained as limits of powers of parametrized matrices, for instance the inverse matrix or the logarithm of the determinant. Under the assumption of affine dependence in the parameters, we use the Empirical Interpolation Method (EIM) to derive an approximation for powers of these matrices, from which we derive a nonintrusive approximation for the aforementioned limits. We derive upper bounds of the error made by the obtained formula. Finally, numerical comparisons with classical intrusive and nonintrusive approximation techniques are provided: in the considered test-cases, our algorithm performs well compared to the nonintrusive ones.

We discuss methods for modeling eclipsing binary stars using the "physical", "simplified" and "phenomenological" models. There are few realizations of the "physical" Wilson-Devinney (1971) code and its improvements, e.g. Binary Maker, Phoebe. A parameter search using the Monte-Carlo method was realized by Zola et al. (2010), which is efficient in expense of too many evaluations of the test function. We compare existing algorithms of minimization of multi-parametric functions and propose to use a "combined" algorithm, depending on if the Hessian matrix is positively determined. To study methods, a simply fast-computed function resembling the "complete" test function for the physical model. Also we adopt a simplified model of an eclipsing binary at a circular orbit assuming spherical components with an uniform brightness distribution. This model resembles more advanced models in a sense of correlated parameter estimates due to a similar topology of the test function. Such a model may be applied to detached Algol-type systems, where the tidal distortion of components is negligible.

Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally only available for a limited number of atom combinations, making routine use of this method difficult. Furthermore, most previous models consider only simple two-body interactions, which limits accuracy. To tackle these challenges, we develop a density functional theory database of nearly one million materials, which we use to fit a universal set of tight-binding parameters for 65 elements and their binary combinations. We include both two-body and three-body effective interaction terms in our model, plus self-consistent charge transfer, enabling our model to work for metallic, covalent, and ionic bonds with the same parameter set. To ensure predictive power, we adopt a learning framework where we repeatedly test the model on new low energy crystal structures and then add them to the fitting dataset, iterating until predictions improve. We distribute the materials database and tools developed in this work publicly.

Matrix-based preconditioned optimizers, such as Muon, have recently been shown to be more efficient than scalar-based optimizers for training large-scale neural networks, including large language models (LLMs). On the other hand, recent benchmarks on optimizers for LLM pre-training have demonstrated that variance-reduction techniques such as MARS can achieve substantial speedups over standard optimizers that do not employ variance reduction. In this paper, to achieve the best of both worlds, we introduce MARS-M, a new optimizer that integrates the variance reduction technique in MARS with Muon. Under standard regularity conditions, we prove that Muon-M converges to a first-order stationary point at a rate of mathcal{O}(T^{-1/3}), which improves upon mathcal{O}(T^{-1/4}) rate attained by Muon. Our empirical results on language modeling and computer vision tasks demonstrate that MARS-M consistently yields lower losses and improved performance across various downstream benchmarks. The implementation of MARS-M is available at https://github.com/AGI-Arena/MARS/MARS_M.

Generating samples from limited information is a fundamental problem across scientific domains. Classical maximum entropy methods provide principled uncertainty quantification from moment constraints but require sampling via MCMC or Langevin dynamics, which typically exhibit exponential slowdown in high dimensions. In contrast, generative models based on diffusion and flow matching efficiently transport noise to data but offer limited theoretical guarantees and can overfit when data is scarce. We introduce Moment Guided Diffusion (MGD), which combines elements of both approaches. Building on the stochastic interpolant framework, MGD samples maximum entropy distributions by solving a stochastic differential equation that guides moments toward prescribed values in finite time, thereby avoiding slow mixing in equilibrium-based methods. We formally obtain, in the large-volatility limit, convergence of MGD to the maximum entropy distribution and derive a tractable estimator of the resulting entropy computed directly from the dynamics. Applications to financial time series, turbulent flows, and cosmological fields using wavelet scattering moments yield estimates of negentropy for high-dimensional multiscale processes.

We explore a data-driven approach for learning to optimize neural networks. We construct a dataset of neural network checkpoints and train a generative model on the parameters. In particular, our model is a conditional diffusion transformer that, given an initial input parameter vector and a prompted loss, error, or return, predicts the distribution over parameter updates that achieve the desired metric. At test time, it can optimize neural networks with unseen parameters for downstream tasks in just one update. We find that our approach successfully generates parameters for a wide range of loss prompts. Moreover, it can sample multimodal parameter solutions and has favorable scaling properties. We apply our method to different neural network architectures and tasks in supervised and reinforcement learning.

The curse-of-dimensionality taxes computational resources heavily with exponentially increasing computational cost as the dimension increases. This poses great challenges in solving high-dimensional PDEs, as Richard E. Bellman first pointed out over 60 years ago. While there has been some recent success in solving numerically partial differential equations (PDEs) in high dimensions, such computations are prohibitively expensive, and true scaling of general nonlinear PDEs to high dimensions has never been achieved. We develop a new method of scaling up physics-informed neural networks (PINNs) to solve arbitrary high-dimensional PDEs. The new method, called Stochastic Dimension Gradient Descent (SDGD), decomposes a gradient of PDEs into pieces corresponding to different dimensions and randomly samples a subset of these dimensional pieces in each iteration of training PINNs. We prove theoretically the convergence and other desired properties of the proposed method. We demonstrate in various diverse tests that the proposed method can solve many notoriously hard high-dimensional PDEs, including the Hamilton-Jacobi-Bellman (HJB) and the Schrödinger equations in tens of thousands of dimensions very fast on a single GPU using the PINNs mesh-free approach. Notably, we solve nonlinear PDEs with nontrivial, anisotropic, and inseparable solutions in 100,000 effective dimensions in 12 hours on a single GPU using SDGD with PINNs. Since SDGD is a general training methodology of PINNs, it can be applied to any current and future variants of PINNs to scale them up for arbitrary high-dimensional PDEs.

Recent years have seen a growing interest and adoption of LLMs, with muTransfer becoming a key technique for tuning hyperparameters in large-scale training. Meanwhile, Mixture-of-Experts (MoE) has emerged as a leading architecture in extremely large models. However, the intersection of these two advancements has remained unexplored. In this work, we derive a mu-Parameterization (muP) for MoE, providing theoretical guarantees for feature learning across model widths in both the router and experts. We empirically validate our parameterization and further investigate how scaling the number of experts and granularity affects the optimal learning rate.

Recent advances in scientific machine learning (SciML) have enabled neural operators (NOs) to serve as powerful surrogates for modeling the dynamic evolution of physical systems governed by partial differential equations (PDEs). While existing approaches focus primarily on learning simulations from the target PDE, they often overlook more fundamental physical principles underlying these equations. Inspired by how numerical solvers are compatible with simulations of different settings of PDEs, we propose a multiphysics training framework that jointly learns from both the original PDEs and their simplified basic forms. Our framework enhances data efficiency, reduces predictive errors, and improves out-of-distribution (OOD) generalization, particularly in scenarios involving shifts of physical parameters and synthetic-to-real transfer. Our method is architecture-agnostic and demonstrates consistent improvements in normalized root mean square error (nRMSE) across a wide range of 1D/2D/3D PDE problems. Through extensive experiments, we show that explicit incorporation of fundamental physics knowledge significantly strengthens the generalization ability of neural operators. We will release models and codes at https://sites.google.com/view/sciml-fundemental-pde.

Forecasting on sparse multivariate time series (MTS) aims to model the predictors of future values of time series given their incomplete past, which is important for many emerging applications. However, most existing methods process MTS's individually, and do not leverage the dynamic distributions underlying the MTS's, leading to sub-optimal results when the sparsity is high. To address this challenge, we propose a novel generative model, which tracks the transition of latent clusters, instead of isolated feature representations, to achieve robust modeling. It is characterized by a newly designed dynamic Gaussian mixture distribution, which captures the dynamics of clustering structures, and is used for emitting timeseries. The generative model is parameterized by neural networks. A structured inference network is also designed for enabling inductive analysis. A gating mechanism is further introduced to dynamically tune the Gaussian mixture distributions. Extensive experimental results on a variety of real-life datasets demonstrate the effectiveness of our method.

Foundation Models are neural networks that are capable of simultaneously solving many problems. Large Language Foundation Models like ChatGPT have revolutionized many aspects of daily life, but their impact for science is not yet clear. In this paper, we use a new Foundation Model for hadronic jets to solve three key challenges in collider physics. In particular, we show how experiments can (1) save significant computing power when developing reconstruction algorithms, (2) perform a complete uncertainty quantification for high-dimensional measurements, and (3) search for new physics with model agnostic methods using low-level inputs. In each case, there are significant computational or methodological challenges with current methods that limit the science potential of deep learning algorithms. By solving each problem, we take jet Foundation Models beyond proof-of-principle studies and into the toolkit of practitioners.

We address the computational challenges of solving parametric PDEs with non parametrized geometric variations and non-reducible problems, such as those involving shocks and discontinuities of variable positions. Traditional dimensionality reduction methods like POD struggle with these scenarios due to slowly decaying Kolmogorov widths. To overcome this, we propose a novel non-linear dimensionality reduction technique to reduce the required modes for representation. The non-linear reduction is obtained through a POD after applying a transformation on the fields, which we call optimal mappings, and is a solution to an optimization problem in infinite dimension. The proposed learning framework combines morphing techniques, non-linear dimensionality reduction, and Gaussian Process Regression (GPR). The problem is reformulated on a reference geometry before applying the dimensionality reduction. Our method learns both the optimal mapping, and the solution fields, using a series of GPR models, enabling efficient and accurate modeling of complex parametric PDEs with geometrical variability. The results obtained concur with current state-of-the-art models. We mainly compare our method with the winning solution of the ML4CFD NeurIPS 2024 competition.

In this paper, we present a novel approach to accelerate the Bayesian inference process, focusing specifically on the nested sampling algorithms. Bayesian inference plays a crucial role in cosmological parameter estimation, providing a robust framework for extracting theoretical insights from observational data. However, its computational demands can be substantial, primarily due to the need for numerous likelihood function evaluations. Our proposed method utilizes the power of deep learning, employing feedforward neural networks to approximate the likelihood function dynamically during the Bayesian inference process. Unlike traditional approaches, our method trains neural networks on-the-fly using the current set of live points as training data, without the need for pre-training. This flexibility enables adaptation to various theoretical models and datasets. We perform simple hyperparameter optimization using genetic algorithms to suggest initial neural network architectures for learning each likelihood function. Once sufficient accuracy is achieved, the neural network replaces the original likelihood function. The implementation integrates with nested sampling algorithms and has been thoroughly evaluated using both simple cosmological dark energy models and diverse observational datasets. Additionally, we explore the potential of genetic algorithms for generating initial live points within nested sampling inference, opening up new avenues for enhancing the efficiency and effectiveness of Bayesian inference methods.

The growing scale of deep learning models has rendered standard hyperparameter (HP) optimization prohibitively expensive. A promising solution is the use of scale-aware hyperparameters, which can enable direct transfer of optimal HPs from small-scale grid searches to large models with minimal performance loss. To understand the principles governing such transfer strategy, we develop a general conceptual framework for reasoning about HP transfer across scale, characterizing transfer as fast when the suboptimality it induces vanishes asymptotically faster than the finite-scale performance gap. We show formally that fast transfer is equivalent to useful transfer for compute-optimal grid search, meaning that transfer is asymptotically more compute-efficient than direct tuning. While empirical work has found that the Maximal Update Parameterization (μP) exhibits fast transfer when scaling model width, the mechanisms remain poorly understood. We show that this property depends critically on problem structure by presenting synthetic settings where transfer either offers provable computational advantage or fails to outperform direct tuning even under μP. To explain the fast transfer observed in practice, we conjecture that decomposing the optimization trajectory reveals two contributions to loss reduction: (1) a width-stable component that determines the optimal HPs, and (2) a width-sensitive component that improves with width but weakly perturbs the HP optimum. We present empirical evidence for this hypothesis across various settings, including large language model pretraining.

Recently, the Muon optimizer based on matrix orthogonalization has demonstrated strong results in training small-scale language models, but the scalability to larger models has not been proven. We identify two crucial techniques for scaling up Muon: (1) adding weight decay and (2) carefully adjusting the per-parameter update scale. These techniques allow Muon to work out-of-the-box on large-scale training without the need of hyper-parameter tuning. Scaling law experiments indicate that Muon achieves sim!2times computational efficiency compared to AdamW with compute optimal training. Based on these improvements, we introduce Moonlight, a 3B/16B-parameter Mixture-of-Expert (MoE) model trained with 5.7T tokens using Muon. Our model improves the current Pareto frontier, achieving better performance with much fewer training FLOPs compared to prior models. We open-source our distributed Muon implementation that is memory optimal and communication efficient. We also release the pretrained, instruction-tuned, and intermediate checkpoints to support future research.

Diffusion (score-based) generative models have been widely used for modeling various types of complex data, including images, audios, and point clouds. Recently, the deep connection between forward-backward stochastic differential equations (SDEs) and diffusion-based models has been revealed, and several new variants of SDEs are proposed (e.g., sub-VP, critically-damped Langevin) along this line. Despite the empirical success of the hand-crafted fixed forward SDEs, a great quantity of proper forward SDEs remain unexplored. In this work, we propose a general framework for parameterizing the diffusion model, especially the spatial part of the forward SDE. An abstract formalism is introduced with theoretical guarantees, and its connection with previous diffusion models is leveraged. We demonstrate the theoretical advantage of our method from an optimization perspective. Numerical experiments on synthetic datasets, MINIST and CIFAR10 are also presented to validate the effectiveness of our framework.

We show that low-rank adaptation of large-scale models suffers from a low stable rank that is well below the linear algebraic rank of the subspace, degrading fine-tuning performance. To mitigate the underutilization of the allocated subspace, we propose PoLAR, a parameterization inspired by the polar decomposition that factorizes the low-rank update into two direction matrices constrained to Stiefel manifolds and an unconstrained scale matrix. Our theory shows that PoLAR yields an exponentially faster convergence rate on a canonical low-rank adaptation problem. Pairing the parameterization with Riemannian optimization leads to consistent gains on three different benchmarks testing general language understanding, commonsense reasoning, and mathematical problem solving with base model sizes ranging from 350M to 27B.

Automatic analysis of the enormous sets of images is a critical task in life sciences. This faces many challenges such as: algorithms are highly parameterized, significant human input is intertwined, and lacking a standard meta-visualization approach. This paper proposes an alternative iterative approach for optimizing input parameters, saving time by minimizing the user involvement, and allowing for understanding the workflow of algorithms and discovering new ones. The main focus is on developing an interactive visualization technique that enables users to analyze the relationships between sampled input parameters and corresponding output. This technique is implemented as a prototype called Veni Vidi Vici, or "I came, I saw, I conquered." This strategy is inspired by the mathematical formulas of numbering computable functions and is developed atop ImageJ, a scientific image processing program. A case study is presented to investigate the proposed framework. Finally, the paper explores some potential future issues in the application of the proposed approach in parameter space analysis in visualization.

Efficiently compiling quantum operations remains a major bottleneck in scaling quantum computing. Today's state-of-the-art methods achieve low compilation error by combining search algorithms with gradient-based parameter optimization, but they incur long runtimes and require multiple calls to quantum hardware or expensive classical simulations, making their scaling prohibitive. Recently, machine-learning models have emerged as an alternative, though they are currently restricted to discrete gate sets. Here, we introduce a multimodal denoising diffusion model that simultaneously generates a circuit's structure and its continuous parameters for compiling a target unitary. It leverages two independent diffusion processes, one for discrete gate selection and one for parameter prediction. We benchmark the model over different experiments, analyzing the method's accuracy across varying qubit counts, circuit depths, and proportions of parameterized gates. Finally, by exploiting its rapid circuit generation, we create large datasets of circuits for particular operations and use these to extract valuable heuristics that can help us discover new insights into quantum circuit synthesis.

The Muon optimizer has received considerable attention for its strong performance in training large language models, yet the design principle behind its matrix-gradient orthogonalization remains largely elusive. In this paper, we introduce a surrogate model that not only sheds new light on the design of Muon, but more importantly leads to a new optimizer. In the same spirit as the derivation of Newton's method, the surrogate approximates the loss as a quadratic function of the perturbation to a weight matrix W using only three matrices: the gradient G, an output-space curvature matrix H, and the data matrix Z that stacks the layer inputs. By minimizing this surrogate in one step and adopting a certain isotropic assumption on the weights, we obtain the closed-form update rule (up to momentum and weight decay) W leftarrow W - ηcdot msgn(G(ZZ^top)^{-1}), where η is the learning rate and msgn(X)=UV^top if X=USV^top is a compact singular value decomposition. This new optimization method, which we refer to as Newton-Muon, shows that standard Muon can be interpreted as an implicit Newton-type method that neglects the right preconditioning induced by the input second moment. Empirically, on a reproduction of the earliest publicly released Modded-NanoGPT speedrun configuration using Muon for GPT-2 pretraining, Newton-Muon reaches the target validation loss in 6\% fewer iteration steps and reduces wall-clock training time by about 4\%.

We present the quark weak-mixing component of a Froggatt--Nielsen program, with one flavon and three messengers, in which a single hierarchy parameter B (with εequiv 1/B) and a rational-exponent ``B-lattice'' organize fermion Yukawa textures. Building on companion mass-fit work, we translate the lattice into sharp predictions for quark mixing. The four-magnitude parameterization serves as a practical interface between the flavon Yukawa textures and quark weak mixing observables, yielding coefficient-free ratio tests of the lattice structure.

The paper shows that the application of the fixed-effect multiple linear regression model to an overparameterized dataset is equivalent to fitting the data with a hyper-curve parameterized by a single scalar parameter. This equivalence allows for a predictor-focused approach, where each predictor is described by a function of the chosen parameter. It is proven that a linear model will produce exact predictions even in the presence of nonlinear dependencies that violate the model assumptions. Parameterization in terms of the dependent variable and the monomial basis in the predictor function space are applied here to both synthetic and experimental data. The hyper-curve approach is especially suited for the regularization of problems with noise in predictor variables and can be used to remove noisy and "improper" predictors from the model.

Detailed detector simulation is the major consumer of CPU resources at LHCb, having used more than 90% of the total computing budget during Run 2 of the Large Hadron Collider at CERN. As data is collected by the upgraded LHCb detector during Run 3 of the LHC, larger requests for simulated data samples are necessary, and will far exceed the pledged resources of the experiment, even with existing fast simulation options. An evolution of technologies and techniques to produce simulated samples is mandatory to meet the upcoming needs of analysis to interpret signal versus background and measure efficiencies. In this context, we propose Lamarr, a Gaudi-based framework designed to offer the fastest solution for the simulation of the LHCb detector. Lamarr consists of a pipeline of modules parameterizing both the detector response and the reconstruction algorithms of the LHCb experiment. Most of the parameterizations are made of Deep Generative Models and Gradient Boosted Decision Trees trained on simulated samples or alternatively, where possible, on real data. Embedding Lamarr in the general LHCb Gauss Simulation framework allows combining its execution with any of the available generators in a seamless way. Lamarr has been validated by comparing key reconstructed quantities with Detailed Simulation. Good agreement of the simulated distributions is obtained with two-order-of-magnitude speed-up of the simulation phase.

This paper introduces a new parameterization of deep neural networks (both fully-connected and convolutional) with guaranteed ell^2 Lipschitz bounds, i.e. limited sensitivity to input perturbations. The Lipschitz guarantees are equivalent to the tightest-known bounds based on certification via a semidefinite program (SDP). We provide a ``direct'' parameterization, i.e., a smooth mapping from mathbb R^N onto the set of weights satisfying the SDP-based bound. Moreover, our parameterization is complete, i.e. a neural network satisfies the SDP bound if and only if it can be represented via our parameterization. This enables training using standard gradient methods, without any inner approximation or computationally intensive tasks (e.g. projections or barrier terms) for the SDP constraint. The new parameterization can equivalently be thought of as either a new layer type (the sandwich layer), or a novel parameterization of standard feedforward networks with parameter sharing between neighbouring layers. A comprehensive set of experiments on image classification shows that sandwich layers outperform previous approaches on both empirical and certified robust accuracy. Code is available at https://github.com/acfr/LBDN.

Generative foundation models are increasingly scaled in both width and depth, posing significant challenges for stable feature learning and reliable hyperparameter (HP) transfer across model sizes. While maximal update parameterization (μP) has provided a principled solution to both problems for width scaling, existing extensions to the joint width-depth scaling regime remain fragmented, architecture- and optimizer-specific, and often rely on technically involved theories. In this work, we develop a simple and unified spectral framework for μP under joint width-depth scaling. Considering residual networks of varying block depths, we first introduce a spectral μP condition that precisely characterizes how the norms of weights and their per-step updates should scale with width and depth, unifying previously disparate μP formulations as special cases. Building on this condition, we then derive a general recipe for implementing μP across a broad class of optimizers by mapping the spectral constraints to concrete HP parameterizations. This approach not only recovers existing μP formulations (e.g., for SGD and AdamW) but also naturally extends to a wider range of optimizers. Finally, experiments on GPT-2 style language models demonstrate that the proposed spectral μP condition preserves stable feature learning and enables robust HP transfer under width-depth scaling.

Machine-learning-based parameterizations (i.e. representation of sub-grid processes) of global climate models or turbulent simulations have recently been proposed as a powerful alternative to physical, but empirical, representations, offering a lower computational cost and higher accuracy. Yet, those approaches still suffer from a lack of generalization and extrapolation beyond the training data, which is however critical to projecting climate change or unobserved regimes of turbulence. Here we show that a multi-fidelity approach, which integrates datasets of different accuracy and abundance, can provide the best of both worlds: the capacity to extrapolate leveraging the physically-based parameterization and a higher accuracy using the machine-learning-based parameterizations. In an application to climate modeling, the multi-fidelity framework yields more accurate climate projections without requiring major increase in computational resources. Our multi-fidelity randomized prior networks (MF-RPNs) combine physical parameterization data as low-fidelity and storm-resolving historical run's data as high-fidelity. To extrapolate beyond the training data, the MF-RPNs are tested on high-fidelity warming scenarios, +4K, data. We show the MF-RPN's capacity to return much more skillful predictions compared to either low- or high-fidelity (historical data) simulations trained only on one regime while providing trustworthy uncertainty quantification across a wide range of scenarios. Our approach paves the way for the use of machine-learning based methods that can optimally leverage historical observations or high-fidelity simulations and extrapolate to unseen regimes such as climate change.

Capturing aleatoric uncertainty is a critical part of many machine learning systems. In deep learning, a common approach to this end is to train a neural network to estimate the parameters of a heteroscedastic Gaussian distribution by maximizing the logarithm of the likelihood function under the observed data. In this work, we examine this approach and identify potential hazards associated with the use of log-likelihood in conjunction with gradient-based optimizers. First, we present a synthetic example illustrating how this approach can lead to very poor but stable parameter estimates. Second, we identify the culprit to be the log-likelihood loss, along with certain conditions that exacerbate the issue. Third, we present an alternative formulation, termed β-NLL, in which each data point's contribution to the loss is weighted by the β-exponentiated variance estimate. We show that using an appropriate β largely mitigates the issue in our illustrative example. Fourth, we evaluate this approach on a range of domains and tasks and show that it achieves considerable improvements and performs more robustly concerning hyperparameters, both in predictive RMSE and log-likelihood criteria.

We provide conceptual and mathematical foundations for near-term quantum natural language processing (QNLP), and do so in quantum computer scientist friendly terms. We opted for an expository presentation style, and provide references for supporting empirical evidence and formal statements concerning mathematical generality. We recall how the quantum model for natural language that we employ canonically combines linguistic meanings with rich linguistic structure, most notably grammar. In particular, the fact that it takes a quantum-like model to combine meaning and structure, establishes QNLP as quantum-native, on par with simulation of quantum systems. Moreover, the now leading Noisy Intermediate-Scale Quantum (NISQ) paradigm for encoding classical data on quantum hardware, variational quantum circuits, makes NISQ exceptionally QNLP-friendly: linguistic structure can be encoded as a free lunch, in contrast to the apparently exponentially expensive classical encoding of grammar. Quantum speed-up for QNLP tasks has already been established in previous work with Will Zeng. Here we provide a broader range of tasks which all enjoy the same advantage. Diagrammatic reasoning is at the heart of QNLP. Firstly, the quantum model interprets language as quantum processes via the diagrammatic formalism of categorical quantum mechanics. Secondly, these diagrams are via ZX-calculus translated into quantum circuits. Parameterisations of meanings then become the circuit variables to be learned. Our encoding of linguistic structure within quantum circuits also embodies a novel approach for establishing word-meanings that goes beyond the current standards in mainstream AI, by placing linguistic structure at the heart of Wittgenstein's meaning-is-context.

Large Language Models (LLMs) have showcased remarkable impacts across a wide spectrum of natural language processing tasks. Fine-tuning these pre-trained models on downstream datasets provides further significant performance gains, but this process has been challenging due to its extraordinary resource requirements. To this end, existing efforts focus on parameter-efficient fine-tuning, which, unfortunately, fail to capitalize on the powerful potential of full-parameter fine-tuning. In this work, we propose QFT, a novel Quantized Full-parameter Tuning framework for LLMs that enables memory-efficient fine-tuning without harming performance. Our framework incorporates two novel ideas: (i) we adopt the efficient Lion optimizer, which only keeps track of the momentum and has consistent update magnitudes for each parameter, an inherent advantage for robust quantization; and (ii) we quantize all model states and store them as integer values, and present a gradient flow and parameter update scheme for the quantized weights. As a result, QFT reduces the model state memory to 21% of the standard solution while achieving comparable performance, e.g., tuning a LLaMA-7B model requires only <30GB of memory, satisfied by a single A6000 GPU.

Fast Weight Programmers (FWPs) encode temporal dependencies through dynamically updated parameters rather than recurrent hidden states. Quantum FWPs (QFWPs) extend this idea with variational quantum circuits (VQCs), but existing implementations rely on multi-qubit architectures that are difficult to scale on noisy intermediate-scale quantum (NISQ) devices and expensive to simulate classically. We propose gated QKAN-FWP, a fast-weight framework that integrates FWP with Quantum-inspired Kolmogorov-Arnold Network (QKAN) using single-qubit data re-uploading circuits as learnable nonlinear activation, known as DatA Re-Uploading ActivatioN (DARUAN). We further introduce a scalar-gated fast-weight update rule that stabilizes parameter evolution, supported by a theoretical analysis of its adaptive memory kernel, geometric boundedness, and parallelizable gradient paths. We evaluate the framework across time-series benchmarks, MiniGrid reinforcement learning, and highlight real-world solar cycle forecasting as our main practical result. In the long-horizon setting with 528-month input window and 132-month forecast horizon, our 12.5k-parameter model achieves lower scaled Mean Square Error (MSE), peak amplitude error, and peak timing error than a suite of classical recurrent baselines with up to 13x more parameters, including Long Short-Term Memory (LSTM) networks (25.9k-89.1k parameters), WaveNet-LSTM (167k), Vanilla recurrent neural network (11.5k), and a Modified Echo State Network (132k). To validate NISQ compatibility, we further deploy the trained fast programmer on IonQ and IBM Quantum processors, recovering forecasting accuracy within 0.1% relative MSE of the noiseless simulator at 1024 shots. These results position gated QKAN-FWP as a scalable, parameter-efficient, and NISQ-compatible approach to quantum-inspired sequence modeling.

We present HyPINO, a multi-physics neural operator designed for zero-shot generalization across a broad class of parametric PDEs without requiring task-specific fine-tuning. Our approach combines a Swin Transformer-based hypernetwork with mixed supervision: (i) labeled data from analytical solutions generated via the Method of Manufactured Solutions (MMS), and (ii) unlabeled samples optimized using physics-informed objectives. The model maps PDE parametrizations to target Physics-Informed Neural Networks (PINNs) and can handle linear elliptic, hyperbolic, and parabolic equations in two dimensions with varying source terms, geometries, and mixed Dirichlet/Neumann boundary conditions, including interior boundaries. HyPINO achieves strong zero-shot accuracy on seven benchmark problems from PINN literature, outperforming U-Nets, Poseidon, and Physics-Informed Neural Operators (PINO). Further, we introduce an iterative refinement procedure that compares the physics of the generated PINN to the requested PDE and uses the discrepancy to generate a "delta" PINN. Summing their contributions and repeating this process forms an ensemble whose combined solution progressively reduces the error on six benchmarks and achieves over 100x gain in average L_2 loss in the best case, while retaining forward-only inference. Additionally, we evaluate the fine-tuning behavior of PINNs initialized by HyPINO and show that they converge faster and to lower final error than both randomly initialized and Reptile-meta-learned PINNs on five benchmarks, performing on par on the remaining two. Our results highlight the potential of this scalable approach as a foundation for extending neural operators toward solving increasingly complex, nonlinear, and high-dimensional PDE problems with significantly improved accuracy and reduced computational cost.

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.

Deep learning has recently revealed the existence of scaling laws, demonstrating that model performance follows predictable trends based on dataset and model sizes. Inspired by these findings and fascinating phenomena emerging in the over-parameterized regime, we examine a parallel direction: do similar scaling laws govern predictive uncertainties in deep learning? In identifiable parametric models, such scaling laws can be derived in a straightforward manner by treating model parameters in a Bayesian way. In this case, for example, we obtain O(1/N) contraction rates for epistemic uncertainty with respect to the number of data N. However, in over-parameterized models, these guarantees do not hold, leading to largely unexplored behaviors. In this work, we empirically show the existence of scaling laws associated with various measures of predictive uncertainty with respect to dataset and model sizes. Through experiments on vision and language tasks, we observe such scaling laws for in- and out-of-distribution predictive uncertainty estimated through popular approximate Bayesian inference and ensemble methods. Besides the elegance of scaling laws and the practical utility of extrapolating uncertainties to larger data or models, this work provides strong evidence to dispel recurring skepticism against Bayesian approaches: "In many applications of deep learning we have so much data available: what do we need Bayes for?". Our findings show that "so much data" is typically not enough to make epistemic uncertainty negligible.

Recent advances in Neural Fields have enabled powerful, discretization-invariant methods for learning neural operators that approximate solutions of Partial Differential Equations (PDEs) on general geometries. Building on these developments, we introduce enf2enf, an encoder--decoder methodology for predicting steady-state Partial Differential Equations with non-parameterized geometric variability, based on recently proposed Equivariant Neural Field architectures. In enf2enf, input geometries are encoded into latent point cloud embeddings that inherently preserve geometric grounding and capture local phenomena. The resulting representations are then combined with global parameters and directly decoded into continuous output fields, thus efficiently modeling the coupling between geometry and physics. By leveraging the inductive biases of locality and translation invariance, our approach is able to capture fine-scale physical features as well as complex shape variations, thereby enhancing generalization and physical compliance. Extensive experiments on a high-fidelity aerodynamic dataset, a hyper-elastic material benchmark, and multi-element airfoil geometries, demonstrate that the proposed model achieves superior or competitive performance compared to state-of-the-art graph based, operator learning, and neural field methods. Notably, our method supports real time inference and zero-shot super-resolution, enabling efficient training on low-resolution meshes while maintaining high accuracy on full-scale discretizations.

We present a novel variational framework for performing inference in (neural) stochastic differential equations (SDEs) driven by Markov-approximate fractional Brownian motion (fBM). SDEs offer a versatile tool for modeling real-world continuous-time dynamic systems with inherent noise and randomness. Combining SDEs with the powerful inference capabilities of variational methods, enables the learning of representative function distributions through stochastic gradient descent. However, conventional SDEs typically assume the underlying noise to follow a Brownian motion (BM), which hinders their ability to capture long-term dependencies. In contrast, fractional Brownian motion (fBM) extends BM to encompass non-Markovian dynamics, but existing methods for inferring fBM parameters are either computationally demanding or statistically inefficient. In this paper, building upon the Markov approximation of fBM, we derive the evidence lower bound essential for efficient variational inference of posterior path measures, drawing from the well-established field of stochastic analysis. Additionally, we provide a closed-form expression to determine optimal approximation coefficients. Furthermore, we propose the use of neural networks to learn the drift, diffusion and control terms within our variational posterior, leading to the variational training of neural-SDEs. In this framework, we also optimize the Hurst index, governing the nature of our fractional noise. Beyond validation on synthetic data, we contribute a novel architecture for variational latent video prediction,-an approach that, to the best of our knowledge, enables the first variational neural-SDE application to video perception.

We present Neural Spectral Methods, a technique to solve parametric Partial Differential Equations (PDEs), grounded in classical spectral methods. Our method uses orthogonal bases to learn PDE solutions as mappings between spectral coefficients. In contrast to current machine learning approaches which enforce PDE constraints by minimizing the numerical quadrature of the residuals in the spatiotemporal domain, we leverage Parseval's identity and introduce a new training strategy through a spectral loss. Our spectral loss enables more efficient differentiation through the neural network, and substantially reduces training complexity. At inference time, the computational cost of our method remains constant, regardless of the spatiotemporal resolution of the domain. Our experimental results demonstrate that our method significantly outperforms previous machine learning approaches in terms of speed and accuracy by one to two orders of magnitude on multiple different problems. When compared to numerical solvers of the same accuracy, our method demonstrates a 10times increase in performance speed.

We introduce a new family of deep neural network models. Instead of specifying a discrete sequence of hidden layers, we parameterize the derivative of the hidden state using a neural network. The output of the network is computed using a black-box differential equation solver. These continuous-depth models have constant memory cost, adapt their evaluation strategy to each input, and can explicitly trade numerical precision for speed. We demonstrate these properties in continuous-depth residual networks and continuous-time latent variable models. We also construct continuous normalizing flows, a generative model that can train by maximum likelihood, without partitioning or ordering the data dimensions. For training, we show how to scalably backpropagate through any ODE solver, without access to its internal operations. This allows end-to-end training of ODEs within larger models.

In this paper we tackle the problem of generating conformers of a molecule in 3D space given its molecular graph. We parameterize these conformers as continuous functions that map elements from the molecular graph to points in 3D space. We then formulate the problem of learning to generate conformers as learning a distribution over these functions using a diffusion generative model, called Molecular Conformer Fields (MCF). Our approach is simple and scalable, and achieves state-of-the-art performance on challenging molecular conformer generation benchmarks while making no assumptions about the explicit structure of molecules (e.g. modeling torsional angles). MCF represents an advance in extending diffusion models to handle complex scientific problems in a conceptually simple, scalable and effective manner.

In many neural networks, different values of the parameters may result in the same loss value. Parameter space symmetries are loss-invariant transformations that change the model parameters. Teleportation applies such transformations to accelerate optimization. However, the exact mechanism behind this algorithm's success is not well understood. In this paper, we show that teleportation not only speeds up optimization in the short-term, but gives overall faster time to convergence. Additionally, teleporting to minima with different curvatures improves generalization, which suggests a connection between the curvature of the minimum and generalization ability. Finally, we show that integrating teleportation into a wide range of optimization algorithms and optimization-based meta-learning improves convergence. Our results showcase the versatility of teleportation and demonstrate the potential of incorporating symmetry in optimization.

Global climate models (GCMs) are the main tools for understanding and predicting climate change. However, due to limited numerical resolutions, these models suffer from major structural uncertainties; e.g., they cannot resolve critical processes such as small-scale eddies in atmospheric and oceanic turbulence. Thus, such small-scale processes have to be represented as a function of the resolved scales via closures (parametrization). The accuracy of these closures is particularly important for capturing climate extremes. Traditionally, such closures are based on heuristics and simplifying assumptions about the unresolved physics. Recently, supervised-learned closures, trained offline on high-fidelity data, have been shown to outperform the classical physics-based closures. However, this approach requires a significant amount of high-fidelity training data and can also lead to instabilities. Reinforcement learning is emerging as a potent alternative for developing such closures as it requires only low-order statistics and leads to stable closures. In Scientific Multi-Agent Reinforcement Learning (SMARL) computational elements serve a dual role of discretization points and learning agents. We leverage SMARL and fundamentals of turbulence physics to learn closures for prototypes of atmospheric and oceanic turbulence. The policy is trained using only the enstrophy spectrum, which is nearly invariant and can be estimated from a few high-fidelity samples (these few samples are far from enough for supervised/offline learning). We show that these closures lead to stable low-resolution simulations that, at a fraction of the cost, can reproduce the high-fidelity simulations' statistics, including the tails of the probability density functions. The results demonstrate the high potential of SMARL for closure modeling for GCMs, especially in the regime of scarce data and indirect observations.

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.

We develop a Hellmann--Feynman type perturbation theory for the discrete signed p-Laplacian and apply it to a parametrized perturbation by edge cuts. We show that the eigenvalues of the signed p-Laplacian can be characterized as citical values of the parameter-dependent eigenvalues of a simpler graph.

We introduce a new class of spatially stochastic physics and data informed deep latent models for parametric partial differential equations (PDEs) which operate through scalable variational neural processes. We achieve this by assigning probability measures to the spatial domain, which allows us to treat collocation grids probabilistically as random variables to be marginalised out. Adapting this spatial statistics view, we solve forward and inverse problems for parametric PDEs in a way that leads to the construction of Gaussian process models of solution fields. The implementation of these random grids poses a unique set of challenges for inverse physics informed deep learning frameworks and we propose a new architecture called Grid Invariant Convolutional Networks (GICNets) to overcome these challenges. We further show how to incorporate noisy data in a principled manner into our physics informed model to improve predictions for problems where data may be available but whose measurement location does not coincide with any fixed mesh or grid. The proposed method is tested on a nonlinear Poisson problem, Burgers equation, and Navier-Stokes equations, and we provide extensive numerical comparisons. We demonstrate significant computational advantages over current physics informed neural learning methods for parametric PDEs while improving the predictive capabilities and flexibility of these models.

A central problem in machine learning involves modeling complex data-sets using highly flexible families of probability distributions in which learning, sampling, inference, and evaluation are still analytically or computationally tractable. Here, we develop an approach that simultaneously achieves both flexibility and tractability. The essential idea, inspired by non-equilibrium statistical physics, is to systematically and slowly destroy structure in a data distribution through an iterative forward diffusion process. We then learn a reverse diffusion process that restores structure in data, yielding a highly flexible and tractable generative model of the data. This approach allows us to rapidly learn, sample from, and evaluate probabilities in deep generative models with thousands of layers or time steps, as well as to compute conditional and posterior probabilities under the learned model. We additionally release an open source reference implementation of the algorithm.

We propose using Normalizing Flows as a trainable kernel within the molecular dynamics update of Hamiltonian Monte Carlo (HMC). By learning (invertible) transformations that simplify our dynamics, we can outperform traditional methods at generating independent configurations. We show that, using a carefully constructed network architecture, our approach can be easily scaled to large lattice volumes with minimal retraining effort. The source code for our implementation is publicly available online at https://github.com/nftqcd/fthmc.

In this work we take a Category Theoretic perspective on the relationship between probabilistic modeling and function approximation. We begin by defining two extensions of function composition to stochastic process subordination: one based on the co-Kleisli category under the comonad (Omega x -) and one based on the parameterization of a category with a Lawvere theory. We show how these extensions relate to the category Stoch and other Markov Categories. Next, we apply the Para construction to extend stochastic processes to parameterized statistical models and we define a way to compose the likelihood functions of these models. We conclude with a demonstration of how the Maximum Likelihood Estimation procedure defines an identity-on-objects functor from the category of statistical models to the category of Learners. Code to accompany this paper can be found at https://github.com/dshieble/Categorical_Stochastic_Processes_and_Likelihood

We propose a new class of parameterizations for spatio-temporal point processes which leverage Neural ODEs as a computational method and enable flexible, high-fidelity models of discrete events that are localized in continuous time and space. Central to our approach is a combination of continuous-time neural networks with two novel neural architectures, i.e., Jump and Attentive Continuous-time Normalizing Flows. This approach allows us to learn complex distributions for both the spatial and temporal domain and to condition non-trivially on the observed event history. We validate our models on data sets from a wide variety of contexts such as seismology, epidemiology, urban mobility, and neuroscience.

The classical development of neural networks has primarily focused on learning mappings between finite-dimensional Euclidean spaces. Recently, this has been generalized to neural operators that learn mappings between function spaces. For partial differential equations (PDEs), neural operators directly learn the mapping from any functional parametric dependence to the solution. Thus, they learn an entire family of PDEs, in contrast to classical methods which solve one instance of the equation. In this work, we formulate a new neural operator by parameterizing the integral kernel directly in Fourier space, allowing for an expressive and efficient architecture. We perform experiments on Burgers' equation, Darcy flow, and Navier-Stokes equation. The Fourier neural operator is the first ML-based method to successfully model turbulent flows with zero-shot super-resolution. It is up to three orders of magnitude faster compared to traditional PDE solvers. Additionally, it achieves superior accuracy compared to previous learning-based solvers under fixed resolution.