James Foster

Sam McCallum, Zander W. Blasingame, Timothy Herschell et al.

Flow and diffusion models generate high-quality samples in many modalities; however, many network evaluations are required during inference due to numerical integration of an underlying differential equation. Flow maps alleviate this problem by learning the solution map of the differential equation directly, enabling few-step sampling. Yet, current methods are restricted to approximating the solution map of ODEs. These methods can be used to learn the transition kernel of an SDE, thereby obtaining a solution map that recovers the marginal distributions of the process (weak convergence) rather than the solution path (strong convergence). We propose Strong Stochastic Flow Maps (SSFMs) as a novel framework for learning the strong solution map of additive-noise SDEs, directly generalizing deterministic flow maps to the stochastic setting. Further, a polynomial approximation to Brownian motion is introduced and shown to converge pathwise. These results enable a simulation-free training objective for the solution map of diffusion models. We demonstrate that SSFMs outperform previous stochastic flow map methods on image generation and enable few-step sampling of molecular systems.

Andraž Jelinčič, Jiajie Tao, William F. Turner et al.

It is well understood that, when numerically simulating SDEs with general noise, achieving a strong convergence rate better than $O(\sqrt{h})$ (where h is the step size) requires the use of certain iterated integrals of Brownian motion, commonly referred to as its "Lévy areas". However, these stochastic integrals are difficult to simulate due to their non-Gaussian nature and for a $d$-dimensional Brownian motion with $d > 2$, no fast almost-exact sampling algorithm is known. In this paper, we propose LévyGAN, a deep-learning-based model for generating approximate samples of Lévy area conditional on a Brownian increment. Due to our "Bridge-flipping" operation, the output samples match all joint and conditional odd moments exactly. Our generator employs a tailored GNN-inspired architecture, which enforces the correct dependency structure between the output distribution and the conditioning variable. Furthermore, we incorporate a mathematically principled characteristic-function based discriminator. Lastly, we introduce a novel training mechanism termed "Chen-training", which circumvents the need for expensive-to-generate training data-sets. This new training procedure is underpinned by our two main theoretical results. For 4-dimensional Brownian motion, we show that LévyGAN exhibits state-of-the-art performance across several metrics which measure both the joint and marginal distributions. We conclude with a numerical experiment on the log-Heston model, a popular SDE in mathematical finance, demonstrating that high-quality synthetic Lévy area can lead to high order weak convergence and variance reduction when using multilevel Monte Carlo (MLMC).

Andraž Jelinčič, James Foster, Patrick Kidger · oxford

Despite the success of adaptive time-stepping in ODE simulation, it has so far seen few applications for Stochastic Differential Equations (SDEs). To simulate SDEs adaptively, methods such as the Virtual Brownian Tree (VBT) have been developed, which can generate Brownian motion (BM) non-chronologically. However, in most applications, knowing only the values of Brownian motion is not enough to achieve a high order of convergence; for that, we must compute time-integrals of BM such as $\int_s^t W_r \, dr$. With the aim of using high order SDE solvers adaptively, we extend the VBT to generate these integrals of BM in addition to the Brownian increments. A JAX-based implementation of our construction is included in the popular Diffrax library (https://github.com/patrick-kidger/diffrax). Since the entire Brownian path produced by VBT is uniquely determined by a single PRNG seed, previously generated samples need not be stored, which results in a constant memory footprint and enables experiment repeatability and strong error estimation. Based on binary search, the VBT's time complexity is logarithmic in the tolerance parameter $\varepsilon$. Unlike the original VBT algorithm, which was only precise at some dyadic times, we prove that our construction exactly matches the joint distribution of the Brownian motion and its time integrals at any query times, provided they are at least $\varepsilon$ apart. We present two applications of adaptive high order solvers enabled by our new VBT. Using adaptive solvers to simulate a high-volatility CIR model, we achieve more than twice the convergence order of constant stepping. We apply an adaptive third order underdamped or kinetic Langevin solver to an MCMC problem, where our approach outperforms the No U-Turn Sampler, while using only a tenth of its function evaluations.

Cristopher Salvi, Thomas Cass, James Foster et al.

Recently, there has been an increased interest in the development of kernel methods for learning with sequential data. The signature kernel is a learning tool with potential to handle irregularly sampled, multivariate time series. In "Kernels for sequentially ordered data" the authors introduced a kernel trick for the truncated version of this kernel avoiding the exponential complexity that would have been involved in a direct computation. Here we show that for continuously differentiable paths, the signature kernel solves a hyperbolic PDE and recognize the connection with a well known class of differential equations known in the literature as Goursat problems. This Goursat PDE only depends on the increments of the input sequences, does not require the explicit computation of signatures and can be solved efficiently using state-of-the-arthyperbolic PDE numerical solvers, giving a kernel trick for the untruncated signature kernel, with the same raw complexity as the method from "Kernels for sequentially ordered data", but with the advantage that the PDE numerical scheme is well suited for GPU parallelization, which effectively reduces the complexity by a full order of magnitude in the length of the input sequences. In addition, we extend the previous analysis to the space of geometric rough paths and establish, using classical results from rough path theory, that the rough version of the signature kernel solves a rough integral equation analogous to the aforementioned Goursat PDE. Finally, we empirically demonstrate the effectiveness of our PDE kernel as a machine learning tool in various machine learning applications dealing with sequential data. We release the library sigkernel publicly available at https://github.com/crispitagorico/sigkernel.

Sam McCallum, James Foster

Training Neural ODEs requires backpropagating through an ODE solve. The state-of-the-art backpropagation method is recursive checkpointing that balances recomputation with memory cost. Here, we introduce a class of algebraically reversible ODE solvers that significantly improve upon both the time and memory cost of recursive checkpointing. The reversible solvers presented calculate exact gradients, are high-order and numerically stable -- strictly improving on previous reversible architectures.

Maximilian Scott, Dáire O'Kane, Andraž Jelinčič et al.

In this paper, we propose a new numerical method for the underdamped Langevin diffusion (ULD) and present a non-asymptotic analysis of its sampling error in the 2-Wasserstein distance when the $d$-dimensional target distribution $p(x)\propto e^{-f(x)}$ is strongly log-concave and has varying degrees of smoothness. Precisely, under the assumptions that the gradient and Hessian of $f$ are Lipschitz continuous, our algorithm achieves a 2-Wasserstein error of $\varepsilon$ in $\mathcal{O}(\sqrt{d}/\varepsilon)$ and $\mathcal{O}(\sqrt{d}/\sqrt{\varepsilon})$ steps respectively. Therefore, our algorithm has a similar complexity as other popular Langevin MCMC algorithms under matching assumptions. However, if we additionally assume that the third derivative of $f$ is Lipschitz continuous, then our algorithm achieves a 2-Wasserstein error of $\varepsilon$ in $\mathcal{O}(\sqrt{d}/\varepsilon^{\frac{1}{3}})$ steps. To the best of our knowledge, this is the first gradient-only method for ULD with third order convergence. To support our theory, we perform Bayesian logistic regression across a range of real-world datasets, where our algorithm achieves competitive performance compared to an existing underdamped Langevin MCMC algorithm and the popular No U-Turn Sampler (NUTS).

Sam McCallum, Kamran Arora, James Foster

Deep Equilibrium Models (DEQs) are an interesting class of implicit model where the model output is implicitly defined as the fixed point of a learned function. These models have been shown to outperform explicit (fixed-depth) models in large-scale tasks by trading many deep layers for a single layer that is iterated many times. However, gradient calculation through DEQs is approximate. This often leads to unstable training dynamics and requires regularisation or many function evaluations to fix. Here, we introduce Reversible Deep Equilibrium Models (RevDEQs) that allow for exact gradient calculation, no regularisation and far fewer function evaluations than DEQs. We show that RevDEQs achieve state-of-the-art performance on language modelling and image classification tasks against comparable implicit and explicit models.

Patrick Kidger, James Foster, Xuechen Li et al.

Neural SDEs combine many of the best qualities of both RNNs and SDEs: memory efficient training, high-capacity function approximation, and strong priors on model space. This makes them a natural choice for modelling many types of temporal dynamics. Training a Neural SDE (either as a VAE or as a GAN) requires backpropagating through an SDE solve. This may be done by solving a backwards-in-time SDE whose solution is the desired parameter gradients. However, this has previously suffered from severe speed and accuracy issues, due to high computational cost and numerical truncation errors. Here, we overcome these issues through several technical innovations. First, we introduce the \textit{reversible Heun method}. This is a new SDE solver that is \textit{algebraically reversible}: eliminating numerical gradient errors, and the first such solver of which we are aware. Moreover it requires half as many function evaluations as comparable solvers, giving up to a $1.98\times$ speedup. Second, we introduce the \textit{Brownian Interval}: a new, fast, memory efficient, and exact way of sampling \textit{and reconstructing} Brownian motion. With this we obtain up to a $10.6\times$ speed improvement over previous techniques, which in contrast are both approximate and relatively slow. Third, when specifically training Neural SDEs as GANs (Kidger et al. 2021), we demonstrate how SDE-GANs may be trained through careful weight clipping and choice of activation function. This reduces computational cost (giving up to a $1.87\times$ speedup) and removes the numerical truncation errors associated with gradient penalty. Altogether, we outperform the state-of-the-art by substantial margins, with respect to training speed, and with respect to classification, prediction, and MMD test metrics. We have contributed implementations of all of our techniques to the torchsde library to help facilitate their adoption.

David Smith, Frederik Geth, Elliott Vercoe et al.

For the modeling, design and planning of future energy transmission networks, it is vital for stakeholders to access faithful and useful power flow data, while provably maintaining the privacy of business confidentiality of service providers. This critical challenge has recently been somewhat addressed in [1]. This paper significantly extends this existing work. First, we reduce the potential leakage information by proposing a fundamentally different post-processing method, using public information of grid losses rather than power dispatch, which achieve a higher level of privacy protection. Second, we protect more sensitive parameters, i.e., branch shunt susceptance in addition to series impedance (complete pi-model). This protects power flow data for the transmission high-voltage networks, using differentially private transformations that maintain the optimal power flow consistent with, and faithful to, expected model behaviour. Third, we tested our approach at a larger scale than previous work, using the PGLib-OPF test cases [10]. This resulted in the successful obfuscation of up to a 4700-bus system, which can be successfully solved with faithfulness of parameters and good utility to data analysts. Our approach addresses a more feasible and realistic scenario, and provides higher than state-of-the-art privacy guarantees, while maintaining solvability, fidelity and feasibility of the system.

Patrick Kidger, James Foster, Xuechen Li et al.

Stochastic differential equations (SDEs) are a staple of mathematical modelling of temporal dynamics. However, a fundamental limitation has been that such models have typically been relatively inflexible, which recent work introducing Neural SDEs has sought to solve. Here, we show that the current classical approach to fitting SDEs may be approached as a special case of (Wasserstein) GANs, and in doing so the neural and classical regimes may be brought together. The input noise is Brownian motion, the output samples are time-evolving paths produced by a numerical solver, and by parameterising a discriminator as a Neural Controlled Differential Equation (CDE), we obtain Neural SDEs as (in modern machine learning parlance) continuous-time generative time series models. Unlike previous work on this problem, this is a direct extension of the classical approach without reference to either prespecified statistics or density functions. Arbitrary drift and diffusions are admissible, so as the Wasserstein loss has a unique global minima, in the infinite data limit any SDE may be learnt. Example code has been made available as part of the \texttt{torchsde} repository.

James Morrill, Cristopher Salvi, Patrick Kidger et al.

Neural controlled differential equations (CDEs) are the continuous-time analogue of recurrent neural networks, as Neural ODEs are to residual networks, and offer a memory-efficient continuous-time way to model functions of potentially irregular time series. Existing methods for computing the forward pass of a Neural CDE involve embedding the incoming time series into path space, often via interpolation, and using evaluations of this path to drive the hidden state. Here, we use rough path theory to extend this formulation. Instead of directly embedding into path space, we instead represent the input signal over small time intervals through its \textit{log-signature}, which are statistics describing how the signal drives a CDE. This is the approach for solving \textit{rough differential equations} (RDEs), and correspondingly we describe our main contribution as the introduction of Neural RDEs. This extension has a purpose: by generalising the Neural CDE approach to a broader class of driving signals, we demonstrate particular advantages for tackling long time series. In this regime, we demonstrate efficacy on problems of length up to 17k observations and observe significant training speed-ups, improvements in model performance, and reduced memory requirements compared to existing approaches.

Patrick Kidger, James Morrill, James Foster et al.

Neural ordinary differential equations are an attractive option for modelling temporal dynamics. However, a fundamental issue is that the solution to an ordinary differential equation is determined by its initial condition, and there is no mechanism for adjusting the trajectory based on subsequent observations. Here, we demonstrate how this may be resolved through the well-understood mathematics of \emph{controlled differential equations}. The resulting \emph{neural controlled differential equation} model is directly applicable to the general setting of partially-observed irregularly-sampled multivariate time series, and (unlike previous work on this problem) it may utilise memory-efficient adjoint-based backpropagation even across observations. We demonstrate that our model achieves state-of-the-art performance against similar (ODE or RNN based) models in empirical studies on a range of datasets. Finally we provide theoretical results demonstrating universal approximation, and that our model subsumes alternative ODE models.