ICML 2023 Papers

A burgeoning line of research has developed deep neural networks capable of approximating the solutions to high dimensional PDEs, opening related lines of theoretical inquiry focused on explaining how it is that these models appear to evade the curse of dimensionality. However, most theoretical analyses thus far have been limited to linear PDEs. In this work, we take a step towards studying the representational power of neural networks for approximating solutions to nonlinear PDEs. We focus on a class of PDEs known as *nonlinear elliptic variational PDEs*, whose solutions minimize an *Euler-Lagrange* energy functional $\mathcal{E}(u) = \int_\Omega L(x, u(x), \nabla u(x)) - f(x) u(x)dx$. We show that if composing a function with Barron norm $b$ with partial derivatives of $L$ produces a function of Barron norm at most $B_L b^p$, the solution to the PDE can be $\epsilon$-approximated in the $L^2$ sense by a function with Barron norm $O\left(\left(dB_L\right)^{\max\{p \log(1/ \epsilon), p^{\log(1/\epsilon)}\}}\right)$. By a classical result due to Barron (1993), this correspondingly bounds the size of a 2-layer neural network needed to approximate the solution. Treating $p, \epsilon, B_L$ as constants, this quantity is polynomial in dimension, thus showing neural networks can evade the curse of dimensionality. Our proof technique involves neurally simulating (preconditioned) gradient in an appropriate Hilbert space, which converges exponentially fast to the solution of the PDE, and such that we can bound the increase of the Barron norm at each iterate. Our results subsume and substantially generalize analogous prior results for linear elliptic PDEs over a unit hypercube.

Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each planning step and ignoring valuable context information along the synthetic route. In this work, we propose a novel framework that utilizes context information for improved retrosynthetic planning. We view synthetic routes as reaction graphs and propose to incorporate context through three principled steps: encode molecules into embeddings, aggregate information over routes, and readout to predict reactants. Our approach is the first attempt to utilize in-context learning for retrosynthesis prediction in retrosynthetic planning. The entire framework can be efficiently optimized in an end-to-end fashion and produce more practical and accurate predictions. Comprehensive experiments demonstrate that by fusing in the context information over routes, our model significantly improves the performance of retrosynthetic planning over baselines that are not context-aware, especially for long synthetic routes. Code is available at https://github.com/SongtaoLiu0823/FusionRetro.

In this paper, we propose a novel Hadamard Transform (HT)-based neural network layer for hybrid quantum-classical computing. It implements the regular convolutional layers in the Hadamard transform domain. The idea is based on the HT convolution theorem which states that the dyadic convolution between two vectors is equivalent to the element-wise multiplication of their HT representation. Computing the HT is simply the application of a Hadamard gate to each qubit individually, so the HT computations of our proposed layer can be implemented on a quantum computer. Compared to the regular Conv2D layer, the proposed HT-perceptron layer is computationally more efficient. Compared to a CNN with the same number of trainable parameters and 99.26% test accuracy, our HT network reaches 99.31% test accuracy with 57.1% MACs reduced in the MNIST dataset; and in our ImageNet-1K experiments, our HT-based ResNet-50 exceeds the accuracy of the baseline ResNet-50 by 0.59% center-crop top-1 accuracy using 11.5% fewer parameters with 12.6% fewer MACs.

Evaluating the performance of perception modules in autonomous driving is one of the most critical tasks in developing the complex intelligent system. While module-level unit test metrics adopted from traditional computer vision tasks are feasible to some extent, it remains far less explored to measure the impact of perceptual noise on the driving quality of autonomous vehicles in a consistent and holistic manner. In this work, we propose a principled framework that provides a coherent and systematic understanding of the impact an error in the perception module imposes on an autonomous agent's planning that actually controls the vehicle. Specifically, the planning process is formulated as expected utility maximisation, where all input signals from upstream modules jointly provide a world state description, and the planner strives for the optimal action by maximising the expected utility determined by both world states and actions. We show that, under practical conditions, the objective function can be represented as an inner product between the world state description and the utility function in a Hilbert space. This geometric interpretation enables a novel way to analyse the impact of noise in world state estimation on planning and leads to a universal metric for evaluating perception. The whole framework resembles the idea of transcendental idealism in the classical philosophical literature, which gives the name to our approach.

In this paper, we study representation learning in partially observable Markov Decision Processes (POMDPs), where the agent learns a decoder function that maps a series of high-dimensional raw observations to a compact representation and uses it for more efficient exploration and planning. We focus our attention on the sub-classes of *$\gamma$-observable* and *decodable POMDPs*, for which it has been shown that statistically tractable learning is possible, but there has not been any computationally efficient algorithm. We first present an algorithm for decodable PMMDPs that combines maximum likelihood estimation (MLE) and optimism in the face of uncertainty (OFU) to perform representation learning and achieve efficient sample complexity, while only calling supervised learning computational oracles. We then show how to adapt this algorithm to also work in the broader class of $\gamma$-observable POMDPs.

We propose a new method for optimistic planning in infinite-horizon discounted Markov decision processes based on the idea of adding regularization to the updates of an otherwise standard approximate value iteration procedure. This technique allows us to avoid contraction and monotonicity arguments typically required by existing analyses of approximate dynamic programming methods, and in particular to use approximate transition functions estimated via least-squares procedures in MDPs with linear function approximation. We use our method to recover known guarantees in tabular MDPs and to provide a computationally efficient algorithm for learning near-optimal policies in discounted linear mixture MDPs from a single stream of experience, and show it achieves near-optimal statistical guarantees.