ICML 2023 Papers

We introduce InstaAug, a method for automatically learning input-specific augmentations from data. Previous methods for learning augmentations have typically assumed independence between the original input and the transformation applied to that input. This can be highly restrictive, as the invariances we hope our augmentation will capture are themselves often highly input dependent. InstaAug instead introduces a learnable invariance module that maps from inputs to tailored transformation parameters, allowing local invariances to be captured. This can be simultaneously trained alongside the downstream model in a fully end-to-end manner, or separately learned for a pre-trained model. We empirically demonstrate that InstaAug learns meaningful input-dependent augmentations for a wide range of transformation classes, which in turn provides better performance on both supervised and self-supervised tasks.

Pretraining a neural network on a large dataset is becoming a cornerstone in machine learning that is within the reach of only a few communities with large-resources. We aim at an ambitious goal of democratizing pretraining. Towards that goal, we train and release a single neural network that can predict high quality ImageNet parameters of other neural networks. By using predicted parameters for initialization we are able to boost training of diverse ImageNet models available in PyTorch. When transferred to other datasets, models initialized with predicted parameters also converge faster and reach competitive final performance.

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the potential to fuel a new era of data-driven automation in scientific discovery. However, specialized models are still typically required for each task, leading to the need for problem-specific fine-tuning and neglecting task interrelations. The main obstacle in this field is the lack of a unified representation between natural language and chemical representations, complicating and limiting human-machine interaction. Here, we propose the first multi-domain, multi-task language model that can solve a wide range of tasks in both the chemical and natural language domains. Our model can handle chemical and natural language concurrently, without requiring expensive pre-training on single domains or task-specific models. Interestingly, sharing weights across domains remarkably improves our model when benchmarked against state-of-the-art baselines on single-domain and cross-domain tasks. In particular, sharing information across domains and tasks gives rise to large improvements in cross-domain tasks, the magnitude of which increase with scale, as measured by more than a dozen of relevant metrics. Our work suggests that such models can robustly and efficiently accelerate discovery in physical sciences by superseding problem-specific fine-tuning and enhancing human-model interactions.

Non-local interactions play a vital role in boosting performance for image restoration. However, local window Transformer has been preferred due to its efficiency for processing high-resolution images. The superiority in efficiency comes at the cost of sacrificing the ability to model non-local interactions. In this paper, we present that local window Transformer can also function as modeling non-local interactions. The counterintuitive function is based on the permutation-equivariance of self-attention. The basic principle is quite simple: by *randomly shuffling* the input, local self-attention also has the potential to model non-local interactions without introducing extra parameters. Our random shuffle strategy enjoys elegant theoretical guarantees in extending the local scope. The resulting Transformer dubbed *ShuffleFormer* is capable of processing high-resolution images efficiently while modeling non-local interactions. Extensive experiments demonstrate the effectiveness of ShuffleFormer across a variety of image restoration tasks, including image denoising, deraining, and deblurring. Code is available at https://github.com/jiexiaou/ShuffleFormer.

Bayesian inference offers principled tools to tackle many critical problems with modern neural networks such as poor calibration and generalization, and data inefficiency. However, scaling Bayesian inference to large architectures is challenging and requires restrictive approximations. Monte Carlo Dropout has been widely used as a relatively cheap way to approximate inference and estimate uncertainty with deep neural networks. Traditionally, the dropout mask is sampled independently from a fixed distribution. Recent research shows that the dropout mask can be seen as a latent variable, which can be inferred with variational inference. These methods face two important challenges: (a) the posterior distribution over masks can be highly multi-modal which can be difficult to approximate with standard variational inference and (b) it is not trivial to fully utilize sample-dependent information and correlation among dropout masks to improve posterior estimation. In this work, we propose GFlowOut to address these issues. GFlowOut leverages the recently proposed probabilistic framework of Generative Flow Networks (GFlowNets) to learn the posterior distribution over dropout masks. We empirically demonstrate that GFlowOut results in predictive distributions that generalize better to out-of-distribution data and provide uncertainty estimates which lead to better performance in downstream tasks.

This paper considers the unlabeled sparse recovery under multiple measurements, i.e., ${\mathbf{Y}} = {\mathbf{\Pi}}^{\natural} {\mathbf{X}} {\mathbf{B}}^{\natural} + {\mathbf{W}}$, where ${\mathbf{Y}} \in \mathbb{R}^{n\times m}, {\mathbf{\Pi}}^{\natural}\in \mathbb{R}^{n\times n}, {\mathbf{X}} \in \mathbb{R}^{n\times p}, {\mathbf{B}} ^{\natural}\in \mathbb{R}^{p\times m}, {\mathbf{W}}\in \mathbb{R}^{n\times m}$ represents the observations, missing (or incomplete) correspondence information, sensing matrix, sparse signals, and additive sensing noise, respectively. Different from the previous works on multiple measurements ($m > 1$) which all focus on the sufficient samples regime, namely, $n > p$, we consider a sparse matrix $\mathbf{B}^{\natural}$ and investigate the insufficient samples regime (i.e., $n \ll p$) for the first time. To begin with, we establish the lower bound on the sample number and *signal-to-noise ratio* ($ {\mathsf{SNR}}$) for the correct permutation recovery. Moreover, we present a simple yet effective estimator. Under mild conditions, we show that our estimator can restore the correct correspondence information with high probability. Numerical experiments are presented to corroborate our theoretical claims.

In time-series analysis, nonlinear temporal misalignment is a major problem that forestalls even simple averaging. An effective learning-based solution for this problem is the Diffeomorphic Temporal Alignment Net (DTAN), that, by relying on a diffeomorphic temporal transformer net and the amortization of the joint-alignment task, eliminates drawbacks of traditional alignment methods. Unfortunately, existing DTAN formulations crucially depend on a regularization term whose optimal hyperparameters are dataset-specific and usually searched via a large number of experiments. Here we propose a regularization-free DTAN that obviates the need to perform such an expensive, and often impractical, search. Concretely, we propose a new well-behaved loss that we call the Inverse Consistency Averaging Error (ICAE), as well as a related new triplet loss. Extensive experiments on 128 UCR datasets show that the proposed method outperforms contemporary methods despite not using a regularization. Moreover, ICAE also gives rise to the first DTAN that supports variable-length signals. Our code is available at https://github.com/BGU-CS-VIL/RF-DTAN.

Language models (LMs) are increasingly being used in open-ended contexts, where the opinions they reflect in response to subjective queries can have a profound impact, both on user satisfaction, and shaping the views of society at large. We put forth a quantitative framework to investigate the opinions reflected by LMs -- by leveraging high-quality public opinion polls. Using this framework, we create OpinionQA, a dataset for evaluating the alignment of LM opinions with those of 60 US demographic groups over topics ranging from abortion to automation. Across topics, we find substantial misalignment between the views reflected by current LMs and those of US demographic groups: on par with the Democrat-Republican divide on climate change. Notably, this misalignment persists even after explicitly steering the LMs towards particular groups. Our analysis not only confirms prior observations about the left-leaning tendencies of some human feedback-tuned LMs, but also surfaces groups whose opinions are poorly reflected by current LMs (e.g., 65+ and widowed individuals).

The Variational Autoencoder (VAE) is a seminal approach in deep generative modeling with latent variables. Interpreting its reconstruction process as a nonlinear transformation of samples from the latent posterior distribution, we apply the Unscented Transform (UT) -- a well-known distribution approximation used in the Unscented Kalman Filter (UKF) from the field of filtering. A finite set of statistics called sigma points, sampled deterministically, provides a more informative and lower-variance posterior representation than the ubiquitous noise-scaling of the reparameterization trick, while ensuring higher-quality reconstruction. We further boost the performance by replacing the Kullback-Leibler (KL) divergence with the Wasserstein distribution metric that allows for a sharper posterior. Inspired by the two components, we derive a novel, deterministic-sampling flavor of the VAE, the Unscented Autoencoder (UAE), trained purely with regularization-like terms on the per-sample posterior. We empirically show competitive performance in Fréchet Inception Distance scores over closely-related models, in addition to a lower training variance than the VAE.

We propose a hybrid neural network (NN) and PDE approach for learning generalizable PDE dynamics from motion observations. Many NN approaches learn an end-to-end model that implicitly models both the governing PDE and constitutive models (or material models). Without explicit PDE knowledge, these approaches cannot guarantee physical correctness and have limited generalizability. We argue that the governing PDEs are often well-known and should be explicitly enforced rather than learned. Instead, constitutive models are particularly suitable for learning due to their data-fitting nature. To this end, we introduce a new framework termed "Neural Constitutive Laws" (NCLaw), which utilizes a network architecture that strictly guarantees standard constitutive priors, including rotation equivariance and undeformed state equilibrium. We embed this network inside a differentiable simulation and train the model by minimizing a loss function based on the difference between the simulation and the motion observation. We validate NCLaw on various large-deformation dynamical systems, ranging from solids to fluids. After training on a single motion trajectory, our method generalizes to new geometries, initial/boundary conditions, temporal ranges, and even multi-physics systems. On these extremely out-of-distribution generalization tasks, NCLaw is orders-of-magnitude more accurate than previous NN approaches. Real-world experiments demonstrate our method's ability to learn constitutive laws from videos.

We study streaming algorithms in the white-box adversarial stream model, where the internal state of the streaming algorithm is revealed to an adversary who adaptively generates the stream updates, but the algorithm obtains fresh randomness unknown to the adversary at each time step. We incorporate cryptographic assumptions to construct robust algorithms against such adversaries. We propose efficient algorithms for sparse recovery of vectors, low rank recovery of matrices and tensors, as well as low rank plus sparse recovery of matrices, i.e., robust PCA. Unlike deterministic algorithms, our algorithms can report when the input is not sparse or low rank even in the presence of such an adversary. We use these recovery algorithms to improve upon and solve new problems in numerical linear algebra and combinatorial optimization on white-box adversarial streams. For example, we give the first efficient algorithm for outputting a matching in a graph with insertions and deletions to its edges provided the matching size is small, and otherwise we declare the matching size is large. We also improve the approximation versus memory tradeoff of previous work for estimating the number of non-zero elements in a vector and computing the matrix rank.

Coarse-graining (CG) accelerates molecular simulations of protein dynamics by simulating sets of atoms as singular beads. Backmapping is the opposite operation of bringing lost atomistic details back from the CG representation. While machine learning (ML) has produced accurate and efficient CG simulations of proteins, fast and reliable backmapping remains a challenge. Rule-based methods produce poor all-atom geometries, needing computationally costly refinement through additional simulations. Recently proposed ML approaches outperform traditional baselines but are not transferable between proteins and sometimes generate unphysical atom placements with steric clashes and implausible torsion angles. This work addresses both issues to build a fast, transferable, and reliable generative backmapping tool for CG protein representations. We achieve generalization and reliability through a combined set of innovations: representation based on internal coordinates; an equivariant encoder/prior; a custom loss function that helps ensure local structure, global structure, and physical constraints; and expert curation of high-quality out-of-equilibrium protein data for training. Our results pave the way for out-of-the-box backmapping of coarse-grained simulations for arbitrary proteins.

Many learning algorithms used as normative models in neuroscience or as candidate approaches for learning on neuromorphic chips learn by contrasting one set of network states with another. These Contrastive Learning (CL) algorithms are traditionally implemented with rigid, temporally non-local, and periodic learning dynamics, that could limit the range of physical systems capable of harnessing CL. In this study, we build on recent work exploring how CL might be implemented by biological or neurmorphic systems and show that this form of learning can be made temporally local, and can still function even if many of the dynamical requirements of standard training procedures are relaxed. Thanks to a set of general theorems corroborated by numerical experiments across several CL models, our results provide theoretical foundations for the study and development of CL methods for biological and neuromorphic neural networks.

Implicit Neural Spatial Representation (INSR) has emerged as an effective representation of spatially-dependent vector fields. This work explores solving time-dependent PDEs with INSR. Classical PDE solvers introduce both temporal and spatial discretizations. Common spatial discretizations include meshes and meshless point clouds, where each degree-of-freedom corresponds to a location in space. While these explicit spatial correspondences are intuitive to model and understand, these representations are not necessarily optimal for accuracy, memory usage, or adaptivity. Keeping the classical temporal discretization unchanged (e.g., explicit/implicit Euler), we explore INSR as an alternative spatial discretization, where spatial information is implicitly stored in the neural network weights. The network weights then evolve over time via time integration. Our approach does not require any training data generated by existing solvers because our approach is the solver itself. We validate our approach on various PDEs with examples involving large elastic deformations, turbulent fluids, and multi-scale phenomena. While slower to compute than traditional representations, our approach exhibits higher accuracy and lower memory consumption. Whereas classical solvers can dynamically adapt their spatial representation only by resorting to complex remeshing algorithms, our INSR approach is intrinsically adaptive. By tapping into the rich literature of classic time integrators, e.g., operator-splitting schemes, our method enables challenging simulations in contact mechanics and turbulent flows where previous neural-physics approaches struggle. Videos and codes are available on the project page: http://www.cs.columbia.edu/cg/INSR-PDE/

Population Based Training (PBT) is an efficient hyperparameter optimization algorithm. PBT is a single-objective algorithm, but many real-world hyperparameter optimization problems involve two or more conflicting objectives. In this work, we therefore introduce a multi-objective version of PBT, MO-PBT. Our experiments on diverse multi-objective hyperparameter optimization problems (Precision/Recall, Accuracy/Fairness, Accuracy/Adversarial Robustness) show that MO-PBT outperforms random search, single-objective PBT, and the state-of-the-art multi-objective hyperparameter optimization algorithm MO-ASHA.

Continuous monitoring with an ever-increasing number of sensors has become ubiquitous across many application domains. However, acquired time series are typically high-dimensional and difficult to interpret. Expressive deep learning (DL) models have gained popularity for dimensionality reduction, but the resulting latent space often remains difficult to interpret. In this work we propose SOM-CPC, a model that visualizes data in an organized 2D manifold, while preserving higher-dimensional information. We address a largely unexplored and challenging set of scenarios comprising high-rate time series, and show on both synthetic and real-life data (physiological data and audio recordings) that SOM-CPC outperforms strong baselines like DL-based feature extraction, followed by conventional dimensionality reduction techniques, and models that jointly optimize a DL model and a Self-Organizing Map (SOM). SOM-CPC has great potential to acquire a better understanding of latent patterns in high-rate data streams.

The studies on adversarial attacks and defenses have greatly improved the robustness of Deep Neural Networks (DNNs). Most advanced approaches have been overwhelmingly designed for continuous data such as images. However, these achievements are still hard to be generalized to categorical data. To bridge this gap, we propose a novel framework, Probabilistic Categorical Adversarial Attack (or PCAA). It transfers the discrete optimization problem of finding categorical adversarial examples to a continuous problem that can be solved via gradient-based methods. We analyze the optimality (attack success rate) and time complexity of PCAA to demonstrate its significant advantage over current search-based attacks. More importantly, through extensive empirical studies, we demonstrate that the well-established defenses for continuous data, such as adversarial training and TRADES, can be easily accommodated to defend DNNs for categorical data.

We propose global context vision transformer (GC ViT), a novel architecture that enhances parameter and compute utilization for computer vision. Our method leverages global context self-attention modules, joint with standard local self-attention, to effectively and efficiently model both long and short-range spatial interactions, without the need for expensive operations such as computing attention masks or shifting local windows. In addition, we address the lack of the inductive bias in ViTs, and propose to leverage a modified fused inverted residual blocks in our architecture. Our proposed GC ViT achieves state-of-the-art results across image classification, object detection and semantic segmentation tasks. On ImageNet-1K dataset for classification, the variants of GC ViT with 51M, 90M and 201M parameters achieve 84.3%, 85.0% and 85.7% Top-1 accuracy, respectively, at 224 image resolution and without any pre-training, hence surpassing comparably-sized prior art such as CNN-based ConvNeXt and ViT-based MaxViT and Swin Transformer by a large margin. Pre-trained GC ViT backbones in downstream tasks of object detection, instance segmentation, and semantic segmentation using MS COCO and ADE20K datasets outperform prior work consistently. Specifically, GC ViT with a 4-scale DINO detection head achieves a box AP of 58.3 on MS COCO dataset.

Training data is always finite, making it unclear how to generalise to unseen situations. But, animals do generalise, wielding Occam's razor to select a parsimonious explanation of their observations. How they do this is called their inductive bias, and it is implicitly built into the operation of animals' neural circuits. This relationship between an observed circuit and its inductive bias is a useful explanatory window for neuroscience, allowing design choices to be understood normatively. However, it is generally very difficult to map circuit structure to inductive bias. Here, we present a neural network tool to bridge this gap. The tool meta-learns the inductive bias by learning functions that a neural circuit finds easy to generalise, since easy-to-generalise functions are exactly those the circuit chooses to explain incomplete data. In systems with analytically known inductive bias, i.e. linear and kernel regression, our tool recovers it. Generally, we show it can flexibly extract inductive biases from supervised learners, including spiking neural networks, and show how it could be applied to real animals. Finally, we use our tool to interpret recent connectomic data illustrating our intended use: understanding the role of circuit features through the resulting inductive bias.