ICML 2023 论文列表

In this paper, we show how the mixture components cooperate when they jointly adapt to maximize the ELBO. We build upon recent advances in the multiple and adaptive importance sampling literature. We then model the mixture components using separate encoder networks and show empirically that the ELBO is monotonically non-decreasing as a function of the number of mixture components. These results hold for a range of different VAE architectures on the MNIST, FashionMNIST, and CIFAR-10 datasets. In this work, we also demonstrate that increasing the number of mixture components improves the latent-representation capabilities of the VAE on both image and single-cell datasets. This cooperative behavior motivates that using Mixture VAEs should be considered a standard approach for obtaining more flexible variational approximations. Finally, Mixture VAEs are here, for the first time, compared and combined with normalizing flows, hierarchical models and/or the VampPrior in an extensive ablation study. Multiple of our Mixture VAEs achieve state-of-the-art log-likelihood results for VAE architectures on the MNIST and FashionMNIST datasets. The experiments are reproducible using our code, provided https://github.com/Lagergren-Lab/MixtureVAEs.

Explainability methods for NLP systems encounter a version of the fundamental problem of causal inference: for a given ground-truth input text, we never truly observe the counterfactual texts necessary for isolating the causal effects of model representations on outputs. In response, many explainability methods make no use of counterfactual texts, assuming they will be unavailable. In this paper, we show that robust causal explainability methods can be created using approximate counterfactuals, which can be written by humans to approximate a specific counterfactual or simply sampled using metadata-guided heuristics. The core of our proposal is the Causal Proxy Model (CPM). A CPM explains a black-box model $\mathcal{N}$ because it is trained to have the same *actual* input/output behavior as $\mathcal{N}$ while creating neural representations that can be intervened upon to simulate the *counterfactual* input/output behavior of $\mathcal{N}$. Furthermore, we show that the best CPM for $\mathcal{N}$ performs comparably to $\mathcal{N}$ in making factual predictions, which means that the CPM can simply replace $\mathcal{N}$, leading to more explainable deployed models.

The goal of automated feature generation is to liberate machine learning experts from the laborious task of manual feature generation, which is crucial for improving the learning performance of tabular data. The major challenge in automated feature generation is to efficiently and accurately identify effective features from a vast pool of candidate features. In this paper, we present OpenFE, an automated feature generation tool that provides competitive results against machine learning experts. OpenFE achieves high efficiency and accuracy with two components: 1) a novel feature boosting method for accurately evaluating the incremental performance of candidate features and 2) a two-stage pruning algorithm that performs feature pruning in a coarse-to-fine manner. Extensive experiments on ten benchmark datasets show that OpenFE outperforms existing baseline methods by a large margin. We further evaluate OpenFE in two Kaggle competitions with thousands of data science teams participating. In the two competitions, features generated by OpenFE with a simple baseline model can beat 99.3% and 99.6% data science teams respectively. In addition to the empirical results, we provide a theoretical perspective to show that feature generation can be beneficial in a simple yet representative setting.

Natural data is redundant yet predominant architectures tile computation uniformly across their input and output space. We propose the Recurrent Interface Network (RIN), an attention-based architecture that decouples its core computation from the dimensionality of the data, enabling adaptive computation for more scalable generation of high-dimensional data. RINs focus the bulk of computation (i.e. global self-attention) on a set of latent tokens, using cross-attention to read and write (i.e. route) information between latent and data tokens. Stacking RIN blocks allows bottom-up (data to latent) and top-down (latent to data) feedback, leading to deeper and more expressive routing. While this routing introduces challenges, this is less problematic in recurrent computation settings where the task (and routing problem) changes gradually, such as iterative generation with diffusion models. We show how to leverage recurrence by conditioning the latent tokens at each forward pass of the reverse diffusion process with those from prior computation, i.e. latent self-conditioning. RINs yield state-of-the-art pixel diffusion models for image and video generation, scaling to1024×1024 images without cascades or guidance, while being domain-agnostic and up to 10× more efficient than 2D and 3D U-Nets.

This paper demonstrates that language models are strong structure-based protein designers. We present LM-Design, a generic approach to reprogramming sequence-based protein language models (pLMs), that have learned massive sequential evolutionary knowledge from the universe of natural protein sequences, to acquire an immediate capability to design preferable protein sequences for given folds. We conduct a structural surgery on pLMs, where a lightweight structural adapter is implanted into pLMs and endows it with structural awareness. During inference, iterative refinement is performed to effectively optimize the generated protein sequences. Experiments show that LM-Design improves the state-of-the-art results by a large margin, leading to 4% to 12% accuracy gains in sequence recovery (e.g., 55.65%/56.63% on CATH 4.2/4.3 single-chain benchmarks, and >60% when designing protein complexes). We provide extensive and in-depth analyses, which verify that LM-Design can (1) indeed leverage both structural and sequential knowledge to accurately handle structurally non-deterministic regions, (2) benefit from scaling data and model size, and (3) generalize to other proteins (e.g., antibodies and de novo proteins).

Graph Transformer (GT) recently has emerged as a new paradigm of graph learning algorithms, outperforming the previously popular Message Passing Neural Network (MPNN) on multiple benchmarks. Previous work shows that with proper position embedding, GT can approximate MPNN arbitrarily well, implying that GT is at least as powerful as MPNN. In this paper, we study the inverse connection and show that MPNN with virtual node (VN), a commonly used heuristic with little theoretical understanding, is powerful enough to arbitrarily approximate the self-attention layer of GT. In particular, we first show that if we consider one type of linear transformer, the so-called Performer/Linear Transformer, then MPNN + VN with only $\mathcal{O}(1)$ depth and $\mathcal{O}(1)$ width can approximate a self-attention layer in Performer/Linear Transformer. Next, via a connection between MPNN + VN and DeepSets, we prove the MPNN + VN with $\mathcal{O}(n^d)$ width and $\mathcal{O}(1)$ depth can approximate the self-attention layer arbitrarily well, where $d$ is the input feature dimension. Lastly, under some assumptions, we provide an explicit construction of MPNN + VN with $\mathcal{O}(1)$ width and $\mathcal{O}(n)$ depth approximating the self-attention layer in GT arbitrarily well. On the empirical side, we demonstrate that 1) MPNN + VN is a surprisingly strong baseline, outperforming GT on the recently proposed Long Range Graph Benchmark (LRGB) dataset, 2) our MPNN + VN improves over early implementation on a wide range of OGB datasets and 3) MPNN + VN outperforms Linear Transformer and MPNN on the climate modeling task.

It has been recognized that the data generated by the denoising diffusion probabilistic model (DDPM) improves adversarial training. After two years of rapid development in diffusion models, a question naturally arises: can better diffusion models further improve adversarial training? This paper gives an affirmative answer by employing the most recent diffusion model which has higher efficiency ($\sim 20$ sampling steps) and image quality (lower FID score) compared with DDPM. Our adversarially trained models achieve state-of-the-art performance on RobustBench using only generated data (no external datasets). Under the $\ell_\infty$-norm threat model with $\epsilon=8/255$, our models achieve $70.69\\\%$ and $42.67\\\%$ robust accuracy on CIFAR-10 and CIFAR-100, respectively, i.e. improving upon previous state-of-the-art models by $+4.58\\\%$ and $+8.03\\\%$. Under the $\ell_2$-norm threat model with $\epsilon=128/255$, our models achieve $84.86\\\%$ on CIFAR-10 ($+4.44\\\%$). These results also beat previous works that use external data. We also provide compelling results on the SVHN and TinyImageNet datasets. Our code is at https://github.com/wzekai99/DM-Improves-AT.

In this paper, we use Prior-data Fitted Networks (PFNs) as a flexible surrogate for Bayesian Optimization (BO). PFNs are neural processes that are trained to approximate the posterior predictive distribution (PPD) through in-context learning on any prior distribution that can be efficiently sampled from. We describe how this flexibility can be exploited for surrogate modeling in BO. We use PFNs to mimic a naive Gaussian process (GP), an advanced GP, and a Bayesian Neural Network (BNN). In addition, we show how to incorporate further information into the prior, such as allowing hints about the position of optima (user priors), ignoring irrelevant dimensions, and performing non-myopic BO by learning the acquisition function. The flexibility underlying these extensions opens up vast possibilities for using PFNs for BO. We demonstrate the usefulness of PFNs for BO in a large-scale evaluation on artificial GP samples and three different hyperparameter optimization testbeds: HPO-B, Bayesmark, and PD1. We publish code alongside trained models at https://github.com/automl/PFNs4BO.

Exploration in environments which differ across episodes has received increasing attention in recent years. Current methods use some combination of global novelty bonuses, computed using the agent's entire training experience, and episodic novelty bonuses, computed using only experience from the current episode. However, the use of these two types of bonuses has been ad-hoc and poorly understood. In this work, we shed light on the behavior of these two types of bonuses through controlled experiments on easily interpretable tasks as well as challenging pixel-based settings. We find that the two types of bonuses succeed in different settings, with episodic bonuses being most effective when there is little shared structure across episodes and global bonuses being effective when more structure is shared. We develop a conceptual framework which makes this notion of shared structure precise by considering the variance of the value function across contexts, and which provides a unifying explanation of our empirical results. We furthermore find that combining the two bonuses can lead to more robust performance across different degrees of shared structure, and investigate different algorithmic choices for defining and combining global and episodic bonuses based on function approximation. This results in an algorithm which sets a new state of the art across 16 tasks from the MiniHack suite used in prior work, and also performs robustly on Habitat and Montezuma's Revenge.

Hamiltonian Monte Carlo (HMC) is a powerful algorithm to sample latent variables from Bayesian models. The advent of probabilistic programming languages (PPLs) frees users from writing inference algorithms and lets users focus on modeling. However, many models are difficult for HMC to solve directly, and often require tricks like model reparameterization. We are motivated by the fact that many of those models could be simplified by marginalization. We propose to use automatic marginalization as part of the sampling process using HMC in a graphical model extracted from a PPL, which substantially improves sampling from real-world hierarchical models.

Image inpainting refers to the task of generating a complete, natural image based on a partially revealed reference image. Recently, many research interests have been focused on addressing this problem using fixed diffusion models. These approaches typically directly replace the revealed region of the intermediate or final generated images with that of the reference image or its variants. However, since the unrevealed regions are not directly modified to match the context, it results in incoherence between revealed and unrevealed regions. To address the incoherence problem, a small number of methods introduce a rigorous Bayesian framework, but they tend to introduce mismatches between the generated and the reference images due to the approximation errors in computing the posterior distributions. In this paper, we propose CoPaint, which can coherently inpaint the whole image without introducing mismatches. CoPaint also uses the Bayesian framework to jointly modify both revealed and unrevealed regions but approximates the posterior distribution in a way that allows the errors to gradually drop to zero throughout the denoising steps, thus strongly penalizing any mismatches with the reference image. Our experiments verify that CoPaint can outperform the existing diffusion-based methods under both objective and subjective metrics.

Simulating rare events, such as the transformation of a reactant into a product in a chemical reaction typically requires enhanced sampling techniques that rely on heuristically chosen collective variables (CVs). We propose using differentiable simulations (DiffSim) for the discovery and enhanced sampling of chemical transformations without a need to resort to preselected CVs, using only a distance metric. Reaction path discovery and estimation of the biasing potential that enhances the sampling are merged into a single end-to-end problem that is solved by path-integral optimization. This is achieved by introducing multiple improvements over standard DiffSim such as partial backpropagation and graph mini-batching making DiffSim training stable and efficient. The potential of DiffSim is demonstrated in the successful discovery of transition paths for the Muller-Brown model potential as well as a benchmark chemical system - alanine dipeptide.

Clustering is a fundamental building block of modern statistical analysis pipelines. Fair clustering has seen much attention from the machine learning community in recent years. We are some of the first to study fairness in the context of hierarchical clustering, after the results of Ahmadian et al. from NeurIPS in 2020. We evaluate our results using Dasgupta's cost function, perhaps one of the most prevalent theoretical metrics for hierarchical clustering evaluation. Our work vastly improves the previous $O(n^{5/6}poly\log(n))$ fair approximation for cost to a near polylogarithmic $O(n^\delta poly\log(n))$ fair approximation for any constant $\delta\in(0,1)$. This result establishes a cost fairness tradeoff and extends to broader fairness constraints than the previous work. We also show how to alter existing hierarchical clusterings to guarantee fairness and cluster balance across any level in the hierarchy.

Motivated by concerns about making online decisions that incur undue amount of risk at each time step, in this paper, we formulate the probably anytime-safe stochastic combinatorial semi-bandits problem. In this problem, the agent is given the option to select a subset of size at most $K$ from a set of $L$ ground items. Each item is associated to a certain mean reward as well as a variance that represents its risk. To mitigate the risk that the agent incurs, we require that with probability at least $1-\delta$, over the entire horizon of time $T$, each of the choices that the agent makes should contain items whose sum of variances does not exceed a certain variance budget. We call this probably anytime-safe constraint. Under this constraint, we design and analyze an algorithm PASCombUCB that minimizes the regret over the horizon of time $T$. By developing accompanying information-theoretic lower bounds, we show that under both the problem-dependent and problem-independent paradigms, PASCombUCB is almost asymptotically optimal. Experiments are conducted to corroborate our theoretical findings. Our problem setup, the proposed PASCombUCB algorithm, and novel analyses are applicable to domains such as recommendation systems and transportation in which an agent is allowed to choose multiple items at a single time step and wishes to control the risk over the whole time horizon.

Tabular data is arguably one of the most commonly used data structures in various practical domains, including finance, healthcare and e-commerce. The inherent heterogeneity allows tabular data to store rich information. However, based on a recently published tabular benchmark, we can see deep neural networks still fall behind tree-based models on tabular datasets. In this paper, we propose Trompt--which stands for Tabular Prompt--a novel architecture inspired by prompt learning of language models. The essence of prompt learning is to adjust a large pre-trained model through a set of prompts outside the model without directly modifying the model. Based on this idea, Trompt separates the learning strategy of tabular data into two parts. The first part, analogous to pre-trained models, focus on learning the intrinsic information of a table. The second part, analogous to prompts, focus on learning the variations among samples. Trompt is evaluated with the benchmark mentioned above. The experimental results demonstrate that Trompt outperforms state-of-the-art deep neural networks and is comparable to tree-based models.

We consider the problem of learning the best possible policy from a fixed dataset, known as offline Reinforcement Learning (RL). A common taxonomy of existing offline RL works is policy regularization, which typically constrains the learned policy by distribution or support of the behavior policy. However, distribution and support constraints are overly conservative since they both force the policy to choose similar actions as the behavior policy when considering particular states. It will limit the learned policy's performance, especially when the behavior policy is sub-optimal. In this paper, we find that regularizing the policy towards the nearest state-action pair can be more effective and thus propose Policy Regularization with Dataset Constraint (PRDC). When updating the policy in a given state, PRDC searches the entire dataset for the nearest state-action sample and then restricts the policy with the action of this sample. Unlike previous works, PRDC can guide the policy with proper behaviors from the dataset, allowing it to choose actions that do not appear in the dataset along with the given state. It is a softer constraint but still keeps enough conservatism from out-of-distribution actions. Empirical evidence and theoretical analysis show that PRDC can alleviate offline RL's fundamentally challenging value overestimation issue with a bounded performance gap. Moreover, on a set of locomotion and navigation tasks, PRDC achieves state-of-the-art performance compared with existing methods. Code is available at https://github.com/LAMDA-RL/PRDC

Control variates are variance reduction tools for Monte Carlo estimators. They can provide significant variance reduction, but usually require a large number of samples, which can be prohibitive when sampling or evaluating the integrand is computationally expensive. Furthermore, there are many scenarios where we need to compute multiple related integrals simultaneously or sequentially, which can further exacerbate computational costs. In this paper, we propose vector-valued control variates, an extension of control variates which can be used to reduce the variance of multiple Monte Carlo estimators jointly. This allows for the transfer of information across integration tasks, and hence reduces the need for a large number of samples. We focus on control variates based on kernel interpolants and our novel construction is obtained through a generalised Stein identity and the development of novel matrix-valued Stein reproducing kernels. We demonstrate our methodology on a range of problems including multifidelity modelling, Bayesian inference for dynamical systems, and model evidence computation through thermodynamic integration.

Standard MSE or MAE loss function is commonly used in limited field-of-vision depth completion, treating each pixel equally under a basic assumption that all pixels have same contribution during optimization. Recently, with the rapid rise of panoramic photography, panoramic depth completion (PDC) has raised increasing attention in 3D computer vision. However, the assumption is inapplicable to panoramic data due to its latitude-wise distortion and high uncertainty nearby textures and edges. To handle these challenges, we propose distortion and uncertainty aware loss (DUL) that consists of a distortion-aware loss and an uncertainty-aware loss. The distortion-aware loss is designed to tackle the panoramic distortion caused by equirectangular projection, whose coordinate transformation relation is used to adaptively calculate the weight of the latitude-wise distortion, distributing uneven importance instead of the equal treatment for each pixel. The uncertainty-aware loss is presented to handle the inaccuracy in non-smooth regions. Specifically, we characterize uncertainty into PDC solutions under Bayesian deep learning framework, where a novel consistent uncertainty estimation constraint is designed to learn the consistency between multiple uncertainty maps of a single panorama. This consistency constraint allows model to produce more precise uncertainty estimation that is robust to feature deformation. Extensive experiments show the superiority of our method over standard loss functions, reaching the state of the art.

Motivated by the paradigm of reservoir computing, we consider randomly initialized controlled ResNets defined as Euler-discretizations of neural controlled differential equations (Neural CDEs), a unified architecture which enconpasses both RNNs and ResNets. We show that in the infinite-width-depth limit and under proper scaling, these architectures converge weakly to Gaussian processes indexed on some spaces of continuous paths and with kernels satisfying certain partial differential equations (PDEs) varying according to the choice of activation function $\varphi$, extending the results of Hayou (2022); Hayou & Yang (2023) to the controlled and homogeneous case. In the special, homogeneous, case where $\varphi$ is the identity, we show that the equation reduces to a linear PDE and the limiting kernel agrees with the signature kernel of Salvi et al. (2021a). We name this new family of limiting kernels neural signature kernels. Finally, we show that in the infinite-depth regime, finite-width controlled ResNets converge in distribution to Neural CDEs with random vector fields which, depending on whether the weights are shared across layers, are either time-independent and Gaussian or behave like a matrix-valued Brownian motion.