OpenRaiser/Intern-Atlas huggingface dataset:
Learning Controllable Adaptive Simulation for Multi-resolution Physics
Venue: Conference ICLR 2023
Year: 2023

Simulating the time evolution of physical systems is pivotal in many scientific and engineering problems. An open challenge in simulating such systems is their multi-resolution dynamics: a small fraction of the system is extremely dynamic, and requires very fine-grained resolution, while a majority of the system is changing slowly and can be modeled by coarser spatial scales. Typical learning-based surrogate models use a uniform spatial scale, which needs to resolve to the finest required scale and can waste a huge compute to achieve required accuracy. In this work, we introduce Learning controllable Adaptive simulation for Multi-resolution Physics (LAMP) as the first full deep learning-based surrogate model that jointly learns the evolution model and optimizes appropriate spatial resolutions that devote more compute to the highly dynamic regions. LAMP consists of a Graph Neural Network (GNN) for learning the forward evolution, and a GNN-based actor-critic for learning the policy of spatial refinement and coarsening. We introduce learning techniques that optimizes LAMP with weighted sum of error and computational cost as objective, allowing LAMP to adapt to varying relative importance of error vs. computation tradeoff at inference time. We evaluate our method in a 1D benchmark of nonlinear PDEs and a challenging 2D mesh-based simulation. We demonstrate that our LAMP outperforms state-of-the-art deep learning surrogate models, and can adaptively trade-off computation to improve long-term prediction error: it achieves an average of 33.7% error reduction for 1D nonlinear PDEs, and outperforms MeshGraphNets + classical Adaptive Mesh Refinement (AMR) in 2D mesh-based simulations. Project website with data and code can be found at: http://snap.stanford.edu/lamp.
Defending against Adversarial Audio via Diffusion Model
Venue: Conference ICLR 2023
Year: 2023

Deep learning models have been widely used in commercial acoustic systems in recent years. However, adversarial audio examples can cause abnormal behaviors for those acoustic systems, while being hard for humans to perceive. Various methods, such as transformation-based defenses and adversarial training, have been proposed to protect acoustic systems from adversarial attacks, but they are less effective against adaptive attacks. Furthermore, directly applying the methods from the image domain can lead to suboptimal results because of the unique properties of audio data. In this paper, we propose an adversarial purification-based defense pipeline, AudioPure, for acoustic systems via off-the-shelf diffusion models. Taking advantage of the strong generation ability of diffusion models, AudioPure first adds a small amount of noise to the adversarial audio and then runs the reverse sampling step to purify the noisy audio and recover clean audio. AudioPure is a plug-and-play method that can be directly applied to any pretrained classifier without any fine-tuning or re-training. We conduct extensive experiments on speech command recognition task to evaluate the robustness of AudioPure. Our method is effective against diverse adversarial attacks (e.g. $\mathcal{L}_2$ or $\mathcal{L}_\infty$-norm). It outperforms the existing methods under both strong adaptive white-box and black-box attacks bounded by $\mathcal{L}_2$ or $\mathcal{L}_\infty$-norm (up to +20\% in robust accuracy). Besides, we also evaluate the certified robustness for perturbations bounded by $\mathcal{L}_2$-norm via randomized smoothing. Our pipeline achieves a higher certified accuracy than baselines.
Voxurf: Voxel-based Efficient and Accurate Neural Surface Reconstruction
Venue: Conference ICLR 2023
Year: 2023

Neural surface reconstruction aims to reconstruct accurate 3D surfaces based on multi-view images. Previous methods based on neural volume rendering mostly train a fully implicit model with MLPs, which typically require hours of training for a single scene. Recent efforts explore the explicit volumetric representation to accelerate the optimization via memorizing significant information with learnable voxel grids. However, existing voxel-based methods often struggle in reconstructing fine-grained geometry, even when combined with an SDF-based volume rendering scheme. We reveal that this is because 1) the voxel grids tend to break the color-geometry dependency that facilitates fine-geometry learning, and 2) the under-constrained voxel grids lack spatial coherence and are vulnerable to local minima. In this work, we present Voxurf, a voxel-based surface reconstruction approach that is both efficient and accurate. Voxurf addresses the aforementioned issues via several key designs, including 1) a two-stage training procedure that attains a coherent coarse shape and recovers fine details successively, 2) a dual color network that maintains color-geometry dependency, and 3) a hierarchical geometry feature to encourage information propagation across voxels. Extensive experiments show that Voxurf achieves high efficiency and high quality at the same time. On the DTU benchmark, Voxurf achieves higher reconstruction quality with a 20x training speedup compared to previous fully implicit methods. Our code is available at https://github.com/wutong16/Voxurf.
Denoising Masked Autoencoders Help Robust Classification
Venue: Conference ICLR 2023
Year: 2023

In this paper, we propose a new self-supervised method, which is called Denoising Masked AutoEncoders (DMAE), for learning certified robust classifiers of images. In DMAE, we corrupt each image by adding Gaussian noises to each pixel value and randomly masking several patches. A Transformer-based encoder-decoder model is then trained to reconstruct the original image from the corrupted one. In this learning paradigm, the encoder will learn to capture relevant semantics for the downstream tasks, which is also robust to Gaussian additive noises. We show that the pre-trained encoder can naturally be used as the base classifier in Gaussian smoothed models, where we can analytically compute the certified radius for any data point. Although the proposed method is simple, it yields significant performance improvement in downstream classification tasks. We show that the DMAE ViT-Base model, which just uses 1/10 parameters of the model developed in recent work arXiv:2206.10550, achieves competitive or better certified accuracy in various settings. The DMAE ViT-Large model significantly surpasses all previous results, establishing a new state-of-the-art on ImageNet dataset. We further demonstrate that the pre-trained model has good transferability to the CIFAR-10 dataset, suggesting its wide adaptability. Models and code are available at https://github.com/quanlin-wu/dmae.
DIFFormer: Scalable (Graph) Transformers Induced by Energy Constrained Diffusion
Venue: Conference ICLR 2023
Year: 2023

Real-world data generation often involves complex inter-dependencies among instances, violating the IID-data hypothesis of standard learning paradigms and posing a challenge for uncovering the geometric structures for learning desired instance representations. To this end, we introduce an energy constrained diffusion model which encodes a batch of instances from a dataset into evolutionary states that progressively incorporate other instances' information by their interactions. The diffusion process is constrained by descent criteria w.r.t.~a principled energy function that characterizes the global consistency of instance representations over latent structures. We provide rigorous theory that implies closed-form optimal estimates for the pairwise diffusion strength among arbitrary instance pairs, which gives rise to a new class of neural encoders, dubbed as DIFFormer (diffusion-based Transformers), with two instantiations: a simple version with linear complexity for prohibitive instance numbers, and an advanced version for learning complex structures. Experiments highlight the wide applicability of our model as a general-purpose encoder backbone with superior performance in various tasks, such as node classification on large graphs, semi-supervised image/text classification, and spatial-temporal dynamics prediction.
Weakly Supervised Explainable Phrasal Reasoning with Neural Fuzzy Logic
Venue: Conference ICLR 2023
Year: 2023

Natural language inference (NLI) aims to determine the logical relationship between two sentences, such as Entailment, Contradiction, and Neutral. In recent years, deep learning models have become a prevailing approach to NLI, but they lack interpretability and explainability. In this work, we address the explainability of NLI by weakly supervised logical reasoning, and propose an Explainable Phrasal Reasoning (EPR) approach. Our model first detects phrases as the semantic unit and aligns corresponding phrases in the two sentences. Then, the model predicts the NLI label for the aligned phrases, and induces the sentence label by fuzzy logic formulas. Our EPR is almost everywhere differentiable and thus the system can be trained end to end. In this way, we are able to provide explicit explanations of phrasal logical relationships in a weakly supervised manner. We further show that such reasoning results help textual explanation generation.
Basic Binary Convolution Unit for Binarized Image Restoration Network
Venue: Conference ICLR 2023
Year: 2023

Lighter and faster image restoration (IR) models are crucial for the deployment on resource-limited devices. Binary neural network (BNN), one of the most promising model compression methods, can dramatically reduce the computations and parameters of full-precision convolutional neural networks (CNN). However, there are different properties between BNN and full-precision CNN, and we can hardly use the experience of designing CNN to develop BNN. In this study, we reconsider components in binary convolution, such as residual connection, BatchNorm, activation function, and structure, for IR tasks. We conduct systematic analyses to explain each component's role in binary convolution and discuss the pitfalls. Specifically, we find that residual connection can reduce the information loss caused by binarization; BatchNorm can solve the value range gap between residual connection and binary convolution; The position of the activation function dramatically affects the performance of BNN. Based on our findings and analyses, we design a simple yet efficient basic binary convolution unit (BBCU). Furthermore, we divide IR networks into four parts and specially design variants of BBCU for each part to explore the benefit of binarizing these parts. We conduct experiments on different IR tasks, and our BBCU significantly outperforms other BNNs and lightweight models, which shows that BBCU can serve as a basic unit for binarized IR networks. All codes and models will be released.
FluidLab: A Differentiable Environment for Benchmarking Complex Fluid Manipulation
Venue: Conference ICLR 2023
Year: 2023

Humans manipulate various kinds of fluids in their everyday life: creating latte art, scooping floating objects from water, rolling an ice cream cone, etc. Using robots to augment or replace human labors in these daily settings remain as a challenging task due to the multifaceted complexities of fluids. Previous research in robotic fluid manipulation mostly consider fluids governed by an ideal, Newtonian model in simple task settings (e.g., pouring). However, the vast majority of real-world fluid systems manifest their complexities in terms of the fluid's complex material behaviors and multi-component interactions, both of which were well beyond the scope of the current literature. To evaluate robot learning algorithms on understanding and interacting with such complex fluid systems, a comprehensive virtual platform with versatile simulation capabilities and well-established tasks is needed. In this work, we introduce FluidLab, a simulation environment with a diverse set of manipulation tasks involving complex fluid dynamics. These tasks address interactions between solid and fluid as well as among multiple fluids. At the heart of our platform is a fully differentiable physics simulator, FluidEngine, providing GPU-accelerated simulations and gradient calculations for various material types and their couplings. We identify several challenges for fluid manipulation learning by evaluating a set of reinforcement learning and trajectory optimization methods on our platform. To address these challenges, we propose several domain-specific optimization schemes coupled with differentiable physics, which are empirically shown to be effective in tackling optimization problems featured by fluid system's non-convex and non-smooth properties. Furthermore, we demonstrate reasonable sim-to-real transfer by deploying optimized trajectories in real-world settings.
A Unified Algebraic Perspective on Lipschitz Neural Networks
Venue: Conference ICLR 2023
Year: 2023

Important research efforts have focused on the design and training of neural networks with a controlled Lipschitz constant. The goal is to increase and sometimes guarantee the robustness against adversarial attacks. Recent promising techniques draw inspirations from different backgrounds to design 1-Lipschitz neural networks, just to name a few: convex potential layers derive from the discretization of continuous dynamical systems, Almost-Orthogonal-Layer proposes a tailored method for matrix rescaling. However, it is today important to consider the recent and promising contributions in the field under a common theoretical lens to better design new and improved layers. This paper introduces a novel algebraic perspective unifying various types of 1-Lipschitz neural networks, including the ones previously mentioned, along with methods based on orthogonality and spectral methods. Interestingly, we show that many existing techniques can be derived and generalized via finding analytical solutions of a common semidefinite programming (SDP) condition. We also prove that AOL biases the scaled weight to the ones which are close to the set of orthogonal matrices in a certain mathematical manner. Moreover, our algebraic condition, combined with the Gershgorin circle theorem, readily leads to new and diverse parameterizations for 1-Lipschitz network layers. Our approach, called SDP-based Lipschitz Layers (SLL), allows us to design non-trivial yet efficient generalization of convex potential layers. Finally, the comprehensive set of experiments on image classification shows that SLLs outperform previous approaches on certified robust accuracy. Code is available at https://github.com/araujoalexandre/Lipschitz-SLL-Networks.
The In-Sample Softmax for Offline Reinforcement Learning
Venue: Conference ICLR 2023
Year: 2023

Reinforcement learning (RL) agents can leverage batches of previously collected data to extract a reasonable control policy. An emerging issue in this offline RL setting, however, is that the bootstrapping update underlying many of our methods suffers from insufficient action-coverage: standard max operator may select a maximal action that has not been seen in the dataset. Bootstrapping from these inaccurate values can lead to overestimation and even divergence. There are a growing number of methods that attempt to approximate an \emph{in-sample} max, that only uses actions well-covered by the dataset. We highlight a simple fact: it is more straightforward to approximate an in-sample \emph{softmax} using only actions in the dataset. We show that policy iteration based on the in-sample softmax converges, and that for decreasing temperatures it approaches the in-sample max. We derive an In-Sample Actor-Critic (AC), using this in-sample softmax, and show that it is consistently better or comparable to existing offline RL methods, and is also well-suited to fine-tuning.
Energy-Based Test Sample Adaptation for Domain Generalization
Venue: Conference ICLR 2023
Year: 2023

In this paper, we propose energy-based sample adaptation at test time for domain generalization. Where previous works adapt their models to target domains, we adapt the unseen target samples to source-trained models. To this end, we design a discriminative energy-based model, which is trained on source domains to jointly model the conditional distribution for classification and data distribution for sample adaptation. The model is optimized to simultaneously learn a classifier and an energy function. To adapt target samples to source distributions, we iteratively update the samples by energy minimization with stochastic gradient Langevin dynamics. Moreover, to preserve the categorical information in the sample during adaptation, we introduce a categorical latent variable into the energy-based model. The latent variable is learned from the original sample before adaptation by variational inference and fixed as a condition to guide the sample update. Experiments on six benchmarks for classification of images and microblog threads demonstrate the effectiveness of our proposal.
Dirichlet-based Uncertainty Calibration for Active Domain Adaptation
Venue: Conference ICLR 2023
Year: 2023

Active domain adaptation (DA) aims to maximally boost the model adaptation on a new target domain by actively selecting limited target data to annotate, whereas traditional active learning methods may be less effective since they do not consider the domain shift issue. Despite active DA methods address this by further proposing targetness to measure the representativeness of target domain characteristics, their predictive uncertainty is usually based on the prediction of deterministic models, which can easily be miscalibrated on data with distribution shift. Considering this, we propose a \textit{Dirichlet-based Uncertainty Calibration} (DUC) approach for active DA, which simultaneously achieves the mitigation of miscalibration and the selection of informative target samples. Specifically, we place a Dirichlet prior on the prediction and interpret the prediction as a distribution on the probability simplex, rather than a point estimate like deterministic models. This manner enables us to consider all possible predictions, mitigating the miscalibration of unilateral prediction. Then a two-round selection strategy based on different uncertainty origins is designed to select target samples that are both representative of target domain and conducive to discriminability. Extensive experiments on cross-domain image classification and semantic segmentation validate the superiority of DUC.
Pushing the Limits of Fewshot Anomaly Detection in Industry Vision: Graphcore
Venue: Conference ICLR 2023
Year: 2023

In the area of fewshot anomaly detection (FSAD), efficient visual feature plays an essential role in memory bank M-based methods. However, these methods do not account for the relationship between the visual feature and its rotated visual feature, drastically limiting the anomaly detection performance. To push the limits, we reveal that rotation-invariant feature property has a significant impact in industrial-based FSAD. Specifically, we utilize graph representation in FSAD and provide a novel visual isometric invariant feature (VIIF) as anomaly measurement feature. As a result, VIIF can robustly improve the anomaly discriminating ability and can further reduce the size of redundant features stored in M by a large amount. Besides, we provide a novel model GraphCore via VIIFs that can fast implement unsupervised FSAD training and can improve the performance of anomaly detection. A comprehensive evaluation is provided for comparing GraphCore and other SOTA anomaly detection models under our proposed fewshot anomaly detection setting, which shows GraphCore can increase average AUC by 5.8%, 4.1%, 3.4%, and 1.6% on MVTec AD and by 25.5%, 22.0%, 16.9%, and 14.1% on MPDD for 1, 2, 4, and 8-shot cases, respectively.
How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules
Venue: Conference ICLR 2023
Year: 2023

Forming a molecular candidate set that contains a wide range of potentially effective compounds is crucial to the success of drug discovery. While most databases and machine-learning-based generation models aim to optimize particular chemical properties, there is limited literature on how to properly measure the coverage of the chemical space by those candidates included or generated. This problem is challenging due to the lack of formal criteria to select good measures of the chemical space. In this paper, we propose a novel evaluation framework for measures of the chemical space based on two analyses: an axiomatic analysis with three intuitive axioms that a good measure should obey, and an empirical analysis on the correlation between a measure and a proxy gold standard. Using this framework, we are able to identify #Circles, a new measure of chemical space coverage, which is superior to existing measures both analytically and empirically. We further evaluate how well the existing databases and generation models cover the chemical space in terms of #Circles. The results suggest that many generation models fail to explore a larger space over existing databases, which leads to new opportunities for improving generation models by encouraging exploration.
S-NeRF: Neural Radiance Fields for Street Views
Venue: Conference ICLR 2023
Year: 2023

Neural Radiance Fields (NeRFs) aim to synthesize novel views of objects and scenes, given the object-centric camera views with large overlaps. However, we conjugate that this paradigm does not fit the nature of the street views that are collected by many self-driving cars from the large-scale unbounded scenes. Also, the onboard cameras perceive scenes without much overlapping. Thus, existing NeRFs often produce blurs, 'floaters' and other artifacts on street-view synthesis. In this paper, we propose a new street-view NeRF (S-NeRF) that considers novel view synthesis of both the large-scale background scenes and the foreground moving vehicles jointly. Specifically, we improve the scene parameterization function and the camera poses for learning better neural representations from street views. We also use the the noisy and sparse LiDAR points to boost the training and learn a robust geometry and reprojection based confidence to address the depth outliers. Moreover, we extend our S-NeRF for reconstructing moving vehicles that is impracticable for conventional NeRFs. Thorough experiments on the large-scale driving datasets (e.g., nuScenes and Waymo) demonstrate that our method beats the state-of-the-art rivals by reducing 7% to 40% of the mean-squared error in the street-view synthesis and a 45% PSNR gain for the moving vehicles rendering.
Combinatorial Pure Exploration of Causal Bandits
Venue: Conference ICLR 2023
Year: 2023

The combinatorial pure exploration of causal bandits is the following online learning task: given a causal graph with unknown causal inference distributions, in each round we choose a subset of variables to intervene or do no intervention, and observe the random outcomes of all random variables, with the goal that using as few rounds as possible, we can output an intervention that gives the best (or almost best) expected outcome on the reward variable $Y$ with probability at least $1-δ$, where $δ$ is a given confidence level. We provide the first gap-dependent and fully adaptive pure exploration algorithms on two types of causal models -- the binary generalized linear model (BGLM) and general graphs. For BGLM, our algorithm is the first to be designed specifically for this setting and achieves polynomial sample complexity, while all existing algorithms for general graphs have either sample complexity exponential to the graph size or some unreasonable assumptions. For general graphs, our algorithm provides a significant improvement on sample complexity, and it nearly matches the lower bound we prove. Our algorithms achieve such improvement by a novel integration of prior causal bandit algorithms and prior adaptive pure exploration algorithms, the former of which utilize the rich observational feedback in causal bandits but are not adaptive to reward gaps, while the latter of which have the issue in reverse.