Operator Learning for Schrödinger Equation: Unitarity, Error Bounds, and Time Generalization

We consider the problem of learning the evolution operator for the time-dependent Schr\"{o}dinger equation, where the Hamiltonian may vary with time. Existing neural network-based surrogates often ignore fundamental properties of the Schr\"{o}dinger equation, such as linearity and unitarity, and lack theoretical guarantees on prediction error or time generalization. To address this, we introduce a linear estimator for the evolution operator that preserves a weak form of unitarity. We establish both upper and lower bounds on the prediction error that hold uniformly over all sufficiently smooth initial wave functions. Additionally, we derive time generalization bounds that quantify how the estimator extrapolates beyond the time points seen during training. Experiments across real-world Hamiltonians -- including hydrogen atoms, ion traps for qubit design, and optical lattices -- show that our estimator achieves relative errors $10^{-2}$ to $10^{-3}$ times smaller than state-of-the-art methods such as the Fourier Neural Operator and DeepONet.

Learning to Choose or Choosing to Learn: Best-of-N vs. Supervised Fine-Tuning for Bit String Generation

Using the bit string generation problem as a case study, we theoretically compare two standard methods for adapting large language models to new tasks. The first, referred to as supervised fine-tuning, involves training a new next token predictor on good generations. The second method, Best-of-N, trains a reward model to select good responses from a collection generated by an unaltered base model. If the learning setting is realizable, we find that supervised fine-tuning outperforms BoN through a better dependence on the response length in its rate of convergence. If realizability fails, then depending on the failure mode, BoN can enjoy a better rate of convergence in either n or a rate of convergence with better dependence on the response length.

Operator Learning: A Statistical Perspective

Operator learning has emerged as a powerful tool in scientific computing for approximating mappings between infinite-dimensional function spaces. A primary application of operator learning is the development of surrogate models for the solution operators of partial differential equations (PDEs). These methods can also be used to develop black-box simulators to model system behavior from experimental data, even without a known mathematical model. In this article, we begin by formalizing operator learning as a function-to-function regression problem and review some recent developments in the field. We also discuss PDE-specific operator learning, outlining strategies for incorporating physical and mathematical constraints into architecture design and training processes. Finally, we end by highlighting key future directions such as active data collection and the development of rigorous uncertainty quantification frameworks.

Multiclass Transductive Online Learning

We consider the problem of multiclass transductive online learning when the number of labels can be unbounded. Previous works by Ben-David et al. [1997] and Hanneke et al. [2023b] only consider the case of binary and finite label spaces, respectively. The latter work determined that their techniques fail to extend to the case of unbounded label spaces, and they pose the question of characterizing the optimal mistake bound for unbounded label spaces. We answer this question by showing that a new dimension, termed the Level-constrained Littlestone dimension, characterizes online learnability in this setting. Along the way, we show that the trichotomy of possible minimax rates of the expected number of mistakes established by Hanneke et al. [2023b] for finite label spaces in the realizable setting continues to hold even when the label space is unbounded. In particular, if the learner plays for $T \in \mathbb{N}$ rounds, its minimax expected number of mistakes can only grow like $\Theta(T)$, $\Theta(\log T)$, or $\Theta(1)$. To prove this result, we give another combinatorial dimension, termed the Level-constrained Branching dimension, and show that its finiteness characterizes constant minimax expected mistake-bounds. The trichotomy is then determined by a combination of the Level-constrained Littlestone and Branching dimensions. Quantitatively, our upper bounds improve upon existing multiclass upper bounds in Hanneke et al. [2023b] by removing the dependence on the label set size. In doing so, we explicitly construct learning algorithms that can handle extremely large or unbounded label spaces. A key and novel component of our algorithm is a new notion of shattering that exploits the sequential nature of transductive online learning. Finally, we complete our results by proving expected regret bounds in the agnostic setting, extending the result of Hanneke et al. [2023b].

On the Benefits of Active Data Collection in Operator Learning

We investigate active data collection strategies for operator learning when the target operator is linear and the input functions are drawn from a mean-zero stochastic process with continuous covariance kernels. With an active data collection strategy, we establish an error convergence rate in terms of the decay rate of the eigenvalues of the covariance kernel. Thus, with sufficiently rapid eigenvalue decay of the covariance kernels, arbitrarily fast error convergence rates can be achieved. This contrasts with the passive (i.i.d.) data collection strategies, where the convergence rate is never faster than $\sim n^{-1}$. In fact, for our setting, we establish a \emph{non-vanishing} lower bound for any passive data collection strategy, regardless of the eigenvalues decay rate of the covariance kernel. Overall, our results show the benefit of active over passive data collection strategies in operator learning.

Error Bounds for Learning Fourier Linear Operators

We investigate the problem of learning operators between function spaces, focusing on the linear layer of the Fourier Neural Operator. First, we identify three main errors that occur during the learning process: statistical error due to finite sample size, truncation error from finite rank approximation of the operator, and discretization error from handling functional data on a finite grid of domain points. Finally, we analyze a Discrete Fourier Transform (DFT) based least squares estimator, establishing both upper and lower bounds on the aforementioned errors.

Smoothed Online Classification can be Harder than Batch Classification

We study online classification under smoothed adversaries. In this setting, at each time point, the adversary draws an example from a distribution that has a bounded density with respect to a fixed base measure, which is known apriori to the learner. For binary classification and scalar-valued regression, previous works \citep{haghtalab2020smoothed, block2022smoothed} have shown that smoothed online learning is as easy as learning in the iid batch setting under PAC model. However, we show that smoothed online classification can be harder than the iid batch classification when the label space is unbounded. In particular, we construct a hypothesis class that is learnable in the iid batch setting under the PAC model but is not learnable under the smoothed online model. Finally, we identify a condition that ensures that the PAC learnability of a hypothesis class is sufficient for its smoothed online learnability.

The Complexity of Sequential Prediction in Dynamical Systems

We study the problem of learning to predict the next state of a dynamical system when the underlying evolution function is unknown. Unlike previous work, we place no parametric assumptions on the dynamical system, and study the problem from a learning theory perspective. We define new combinatorial measures and dimensions and show that they quantify the optimal mistake and regret bounds in the realizable and agnostic setting respectively.

Revisiting the Learnability of Apple Tasting

In online binary classification under \textit{apple tasting} feedback, the learner only observes the true label if it predicts "1". First studied by \cite{helmbold2000apple}, we revisit this classical partial-feedback setting and study online learnability from a combinatorial perspective. We show that the Littlestone dimension continues to prove a tight quantitative characterization of apple tasting in the agnostic setting, closing an open question posed by \cite{helmbold2000apple}. In addition, we give a new combinatorial parameter, called the Effective width, that tightly quantifies the minimax expected mistakes in the realizable setting. As a corollary, we use the Effective width to establish a \textit{trichotomy} of the minimax expected number of mistakes in the realizable setting. In particular, we show that in the realizable setting, the expected number of mistakes for any learner under apple tasting feedback can only be $\Theta(1), \Theta(\sqrt{T})$, or $\Theta(T)$.

Online Infinite-Dimensional Regression: Learning Linear Operators

We consider the problem of learning linear operators under squared loss between two infinite-dimensional Hilbert spaces in the online setting. We show that the class of linear operators with uniformly bounded $p$-Schatten norm is online learnable for any $p \in [1, \infty)$. On the other hand, we prove an impossibility result by showing that the class of uniformly bounded linear operators with respect to the operator norm is \textit{not} online learnable. Moreover, we show a separation between online uniform convergence and online learnability by identifying a class of bounded linear operators that is online learnable but uniform convergence does not hold. Finally, we prove that the impossibility result and the separation between uniform convergence and learnability also hold in the agnostic PAC setting.