OpenRaiser/Intern-Atlas huggingface dataset:
Generative Modeling on Manifolds Through Mixture of Riemannian Diffusion Processes
Venue: Conference ICML 2024
Year: 2024

Learning the distribution of data on Riemannian manifolds is crucial for modeling data from non-Euclidean space, which is required by many applications in diverse scientific fields. Yet, existing generative models on manifolds suffer from expensive divergence computation or rely on approximations of heat kernel. These limitations restrict their applicability to simple geometries and hinder scalability to high dimensions. In this work, we introduce the Riemannian Diffusion Mixture, a principled framework for building a generative diffusion process on manifolds. Instead of following the denoising approach of previous diffusion models, we construct a diffusion process using a mixture of bridge processes derived on general manifolds without requiring heat kernel estimations. We develop a geometric understanding of the mixture process, deriving the drift as a weighted mean of tangent directions to the data points that guides the process toward the data distribution. We further propose a scalable training objective for learning the mixture process that readily applies to general manifolds. Our method achieves superior performance on diverse manifolds with dramatically reduced number of in-training simulation steps for general manifolds.
Graph Generation with Diffusion Mixture
Venue: Conference ICML 2024
Year: 2024

Generation of graphs is a major challenge for real-world tasks that require understanding the complex nature of their non-Euclidean structures. Although diffusion models have achieved notable success in graph generation recently, they are ill-suited for modeling the topological properties of graphs since learning to denoise the noisy samples does not explicitly learn the graph structures to be generated. To tackle this limitation, we propose a generative framework that models the topology of graphs by explicitly learning the final graph structures of the diffusion process. Specifically, we design the generative process as a mixture of endpoint-conditioned diffusion processes which is driven toward the predicted graph that results in rapid convergence. We further introduce a simple parameterization of the mixture process and develop an objective for learning the final graph structure, which enables maximum likelihood training. Through extensive experimental validation on general graph and 2D/3D molecule generation tasks, we show that our method outperforms previous generative models, generating graphs with correct topology with both continuous (e.g. 3D coordinates) and discrete (e.g. atom types) features. Our code is available at https://github.com/harryjo97/GruM.
Learning to Infer Generative Template Programs for Visual Concepts
Venue: Conference ICML 2024
Year: 2024

People grasp flexible visual concepts from a few examples. We explore a neurosymbolic system that learns how to infer programs that capture visual concepts in a domain-general fashion. We introduce Template Programs: programmatic expressions from a domain-specific language that specify structural and parametric patterns common to an input concept. Our framework supports multiple concept-related tasks, including few-shot generation and co-segmentation through parsing. We develop a learning paradigm that allows us to train networks that infer Template Programs directly from visual datasets that contain concept groupings. We run experiments across multiple visual domains: 2D layouts, Omniglot characters, and 3D shapes. We find that our method outperforms task-specific alternatives, and performs competitively against domain-specific approaches for the limited domains where they exist.
Learning Coverage Paths in Unknown Environments with Deep Reinforcement Learning
Venue: Conference ICML 2024
Year: 2024

Coverage path planning (CPP) is the problem of finding a path that covers the entire free space of a confined area, with applications ranging from robotic lawn mowing to search-and-rescue. When the environment is unknown, the path needs to be planned online while mapping the environment, which cannot be addressed by offline planning methods that do not allow for a flexible path space. We investigate how suitable reinforcement learning is for this challenging problem, and analyze the involved components required to efficiently learn coverage paths, such as action space, input feature representation, neural network architecture, and reward function. We propose a computationally feasible egocentric map representation based on frontiers, and a novel reward term based on total variation to promote complete coverage. Through extensive experiments, we show that our approach surpasses the performance of both previous RL-based approaches and highly specialized methods across multiple CPP variations.
IW-GAE: Importance weighted group accuracy estimation for improved calibration and model selection in unsupervised domain adaptation
Venue: Conference ICML 2024
Year: 2024

Distribution shifts pose significant challenges for model calibration and model selection tasks in the unsupervised domain adaptation problem -- a scenario where the goal is to perform well in a distribution shifted domain without labels. In this work, we tackle difficulties coming from distribution shifts by developing a novel importance weighted group accuracy estimator. Specifically, we present a new perspective of addressing the model calibration and model selection tasks by estimating the group accuracy. Then, we formulate an optimization problem for finding an importance weight that leads to an accurate group accuracy estimation with theoretical analyses. Our extensive experiments show that our approach improves state-of-the-art performances by 22% in the model calibration task and 14% in the model selection task.
Decoupling Feature Extraction and Classification Layers for Calibrated Neural Networks
Venue: Conference ICML 2024
Year: 2024

Deep Neural Networks (DNN) have shown great promise in many classification applications, yet are widely known to have poorly calibrated predictions when they are over-parametrized. Improving DNN calibration without comprising on model accuracy is of extreme importance and interest in safety critical applications such as in the health-care sector. In this work, we show that decoupling the training of feature extraction layers and classification layers in over-parametrized DNN architectures such as Wide Residual Networks (WRN) and Visual Transformers (ViT) significantly improves model calibration whilst retaining accuracy, and at a low training cost. In addition, we show that placing a Gaussian prior on the last hidden layer outputs of a DNN, and training the model variationally in the classification training stage, even further improves calibration. We illustrate these methods improve calibration across ViT and WRN architectures for several image classification benchmark datasets.
Position: Benchmarking is Limited in Reinforcement Learning Research
Venue: Conference ICML 2024
Year: 2024

Novel reinforcement learning algorithms, or improvements on existing ones, are commonly justified by evaluating their performance on benchmark environments and are compared to an ever-changing set of standard algorithms. However, despite numerous calls for improvements, experimental practices continue to produce misleading or unsupported claims. One reason for the ongoing substandard practices is that conducting rigorous benchmarking experiments requires substantial computational time. This work investigates the sources of increased computation costs in rigorous experiment designs. We show that conducting rigorous performance benchmarks will likely have computational costs that are often prohibitive. As a result, we argue for using an additional experimentation paradigm to overcome the limitations of benchmarking.
Hypergraph-enhanced Dual Semi-supervised Graph Classification
Venue: Conference ICML 2024
Year: 2024

In this paper, we study semi-supervised graph classification, which aims at accurately predicting the categories of graphs in scenarios with limited labeled graphs and abundant unlabeled graphs. Despite the promising capability of graph neural networks (GNNs), they typically require a large number of costly labeled graphs, while a wealth of unlabeled graphs fail to be effectively utilized. Moreover, GNNs are inherently limited to encoding local neighborhood information using message-passing mechanisms, thus lacking the ability to model higher-order dependencies among nodes. To tackle these challenges, we propose a Hypergraph-Enhanced DuAL framework named HEAL for semi-supervised graph classification, which captures graph semantics from the perspective of the hypergraph and the line graph, respectively. Specifically, to better explore the higher-order relationships among nodes, we design a hypergraph structure learning to adaptively learn complex node dependencies beyond pairwise relations. Meanwhile, based on the learned hypergraph, we introduce a line graph to capture the interaction between hyperedges, thereby better mining the underlying semantic structures. Finally, we develop a relational consistency learning to facilitate knowledge transfer between the two branches and provide better mutual guidance. Extensive experiments on real-world graph datasets verify the effectiveness of the proposed method against existing state-of-the-art methods.
Unsupervised Episode Generation for Graph Meta-learning
Venue: Conference ICML 2024
Year: 2024

We propose Unsupervised Episode Generation method called Neighbors as Queries (NaQ) to solve the Few-Shot Node-Classification (FSNC) task by unsupervised Graph Meta-learning. Doing so enables full utilization of the information of all nodes in a graph, which is not possible in current supervised meta-learning methods for FSNC due to the label-scarcity problem. In addition, unlike unsupervised Graph Contrastive Learning (GCL) methods that overlook the downstream task to be solved at the training phase resulting in vulnerability to class imbalance of a graph, we adopt the episodic learning framework that allows the model to be aware of the downstream task format, i.e., FSNC. The proposed NaQ is a simple but effective unsupervised episode generation method that randomly samples nodes from a graph to make a support set, followed by similarity-based sampling of nodes to make the corresponding query set. Since NaQ is model-agnostic, any existing supervised graph meta-learning methods can be trained in an unsupervised manner, while not sacrificing much of their performance or sometimes even improving them. Extensive experimental results demonstrate the effectiveness of our proposed unsupervised episode generation method for graph meta-learning towards the FSNC task. Our code is available at: https://github.com/JhngJng/NaQ-PyTorch.
PruNeRF: Segment-Centric Dataset Pruning via 3D Spatial Consistency
Venue: Conference ICML 2024
Year: 2024

Neural Radiance Fields (NeRF) have shown remarkable performance in learning 3D scenes. However, NeRF exhibits vulnerability when confronted with distractors in the training images -- unexpected objects are present only within specific views, such as moving entities like pedestrians or birds. Excluding distractors during dataset construction is a straightforward solution, but without prior knowledge of their types and quantities, it becomes prohibitively expensive. In this paper, we propose PruNeRF, a segment-centric dataset pruning framework via 3D spatial consistency, that effectively identifies and prunes the distractors. We first examine existing metrics for measuring pixel-wise distraction and introduce Influence Functions for more accurate measurements. Then, we assess 3D spatial consistency using a depth-based reprojection technique to obtain 3D-aware distraction. Furthermore, we incorporate segmentation for pixel-to-segment refinement, enabling more precise identification. Our experiments on benchmark datasets demonstrate that PruNeRF consistently outperforms state-of-the-art methods in robustness against distractors.
Private Gradient Descent for Linear Regression: Tighter Error Bounds and Instance-Specific Uncertainty Estimation
Venue: Conference ICML 2024
Year: 2024

We provide an improved analysis of standard differentially private gradient descent for linear regression under the squared error loss. Under modest assumptions on the input, we characterize the distribution of the iterate at each time step. Our analysis leads to new results on the algorithm's accuracy: for a proper fixed choice of hyperparameters, the sample complexity depends only linearly on the dimension of the data. This matches the dimension-dependence of the (non-private) ordinary least squares estimator as well as that of recent private algorithms that rely on sophisticated adaptive gradient-clipping schemes (Varshney et al., 2022; Liu et al., 2023). Our analysis of the iterates' distribution also allows us to construct confidence intervals for the empirical optimizer which adapt automatically to the variance of the algorithm on a particular data set. We validate our theorems through experiments on synthetic data.
Is Epistemic Uncertainty Faithfully Represented by Evidential Deep Learning Methods?
Venue: Conference ICML 2024
Year: 2024

Trustworthy ML systems should not only return accurate predictions, but also a reliable representation of their uncertainty. Bayesian methods are commonly used to quantify both aleatoric and epistemic uncertainty, but alternative approaches, such as evidential deep learning methods, have become popular in recent years. The latter group of methods in essence extends empirical risk minimization (ERM) for predicting second-order probability distributions over outcomes, from which measures of epistemic (and aleatoric) uncertainty can be extracted. This paper presents novel theoretical insights of evidential deep learning, highlighting the difficulties in optimizing second-order loss functions and interpreting the resulting epistemic uncertainty measures. With a systematic setup that covers a wide range of approaches for classification, regression and counts, it provides novel insights into issues of identifiability and convergence in second-order loss minimization, and the relative (rather than absolute) nature of epistemic uncertainty measures.
Leveraging VLM-Based Pipelines to Annotate 3D Objects
Venue: Conference ICML 2024
Year: 2024

Pretrained vision language models (VLMs) present an opportunity to caption unlabeled 3D objects at scale. The leading approach to summarize VLM descriptions from different views of an object (Luo et al., 2023) relies on a language model (GPT4) to produce the final output. This text-based aggregation is susceptible to hallucinations as it merges potentially contradictory descriptions. We propose an alternative algorithm to marginalize over factors such as the viewpoint that affect the VLM's response. Instead of merging text-only responses, we utilize the VLM's joint image-text likelihoods. We show our probabilistic aggregation is not only more reliable and efficient, but sets the SoTA on inferring object types with respect to human-verified labels. The aggregated annotations are also useful for conditional inference; they improve downstream predictions (e.g., of object material) when the object's type is specified as an auxiliary text-based input. Such auxiliary inputs allow ablating the contribution of visual reasoning over visionless reasoning in an unsupervised setting. With these supervised and unsupervised evaluations, we show how a VLM-based pipeline can be leveraged to produce reliable annotations for 764K objects from the Objaverse dataset.
PolySketchFormer: Fast Transformers via Sketching Polynomial Kernels
Venue: Conference ICML 2024
Year: 2024

The quadratic time and memory complexity inherent to self-attention mechanisms, with respect to sequence length, presents a critical computational bottleneck in the training and deployment of large-scale Transformer-based language models. Recent theoretical results indicate the intractability of sub-quadratic softmax attention approximation under reasonable complexity assumptions. This paper addresses this challenge by first demonstrating that polynomial attention with high degree can effectively replace softmax without sacrificing model quality. Next, we develop polynomial sketching techniques from numerical linear algebra to achieve linear-time polynomial attention with approximation guarantees. Crucially, our approach achieves this speedup without requiring the sparsification of attention matrices. We also present a block-based algorithm to apply causal masking efficiently. Combining these techniques, we provide \emph{PolySketchFormer}, a practical linear-time Transformer architecture for language modeling that offers provable guarantees. We validate PolySketchFormer empirically by training language models capable of handling long contexts. These experiments utilize both synthetic and real-world datasets (PG19, Wikipedia and C4) on Google Cloud TPUs. For context lengths of 32k and GPT-2 style models, our model achieves a 2.5-4x speedup in training compared to FlashAttention, with no observed degradation in quality across our experiments.
Surprisingly Strong Performance Prediction with Neural Graph Features
Venue: Conference ICML 2024
Year: 2024

Performance prediction has been a key part of the neural architecture search (NAS) process, allowing to speed up NAS algorithms by avoiding resource-consuming network training. Although many performance predictors correlate well with ground truth performance, they require training data in the form of trained networks. Recently, zero-cost proxies have been proposed as an efficient method to estimate network performance without any training. However, they are still poorly understood, exhibit biases with network properties, and their performance is limited. Inspired by the drawbacks of zero-cost proxies, we propose neural graph features (GRAF), simple to compute properties of architectural graphs. GRAF offers fast and interpretable performance prediction while outperforming zero-cost proxies and other common encodings. In combination with other zero-cost proxies, GRAF outperforms most existing performance predictors at a fraction of the cost.
EvTexture: Event-driven Texture Enhancement for Video Super-Resolution
Venue: Conference ICML 2024
Year: 2024

Event-based vision has drawn increasing attention due to its unique characteristics, such as high temporal resolution and high dynamic range. It has been used in video super-resolution (VSR) recently to enhance the flow estimation and temporal alignment. Rather than for motion learning, we propose in this paper the first VSR method that utilizes event signals for texture enhancement. Our method, called EvTexture, leverages high-frequency details of events to better recover texture regions in VSR. In our EvTexture, a new texture enhancement branch is presented. We further introduce an iterative texture enhancement module to progressively explore the high-temporal-resolution event information for texture restoration. This allows for gradual refinement of texture regions across multiple iterations, leading to more accurate and rich high-resolution details. Experimental results show that our EvTexture achieves state-of-the-art performance on four datasets. For the Vid4 dataset with rich textures, our method can get up to 4.67dB gain compared with recent event-based methods. Code: https://github.com/DachunKai/EvTexture.
Replicable Learning of Large-Margin Halfspaces
Venue: Conference ICML 2024
Year: 2024

We provide efficient replicable algorithms for the problem of learning large-margin halfspaces. Our results improve upon the algorithms provided by Impagliazzo, Lei, Pitassi, and Sorrell [STOC, 2022]. We design the first dimension-independent replicable algorithms for this task which runs in polynomial time, is proper, and has strictly improved sample complexity compared to the one achieved by Impagliazzo et al. [2022] with respect to all the relevant parameters. Moreover, our first algorithm has sample complexity that is optimal with respect to the accuracy parameter $ε$. We also design an SGD-based replicable algorithm that, in some parameters' regimes, achieves better sample and time complexity than our first algorithm. Departing from the requirement of polynomial time algorithms, using the DP-to-Replicability reduction of Bun, Gaboardi, Hopkins, Impagliazzo, Lei, Pitassi, Sorrell, and Sivakumar [STOC, 2023], we show how to obtain a replicable algorithm for large-margin halfspaces with improved sample complexity with respect to the margin parameter $τ$, but running time doubly exponential in $1/τ^2$ and worse sample complexity dependence on $ε$ than one of our previous algorithms. We then design an improved algorithm with better sample complexity than all three of our previous algorithms and running time exponential in $1/τ^{2}$.
A Geometric Explanation of the Likelihood OOD Detection Paradox
Venue: Conference ICML 2024
Year: 2024

Likelihood-based deep generative models (DGMs) commonly exhibit a puzzling behaviour: when trained on a relatively complex dataset, they assign higher likelihood values to out-of-distribution (OOD) data from simpler sources. Adding to the mystery, OOD samples are never generated by these DGMs despite having higher likelihoods. This two-pronged paradox has yet to be conclusively explained, making likelihood-based OOD detection unreliable. Our primary observation is that high-likelihood regions will not be generated if they contain minimal probability mass. We demonstrate how this seeming contradiction of large densities yet low probability mass can occur around data confined to low-dimensional manifolds. We also show that this scenario can be identified through local intrinsic dimension (LID) estimation, and propose a method for OOD detection which pairs the likelihoods and LID estimates obtained from a pre-trained DGM. Our method can be applied to normalizing flows and score-based diffusion models, and obtains results which match or surpass state-of-the-art OOD detection benchmarks using the same DGM backbones. Our code is available at https://github.com/layer6ai-labs/dgm_ood_detection.
Revisiting Scalable Hessian Diagonal Approximations for Applications in Reinforcement Learning
Venue: Conference ICML 2024
Year: 2024

Second-order information is valuable for many applications but challenging to compute. Several works focus on computing or approximating Hessian diagonals, but even this simplification introduces significant additional costs compared to computing a gradient. In the absence of efficient exact computation schemes for Hessian diagonals, we revisit an early approximation scheme proposed by Becker and LeCun (1989, BL89), which has a cost similar to gradients and appears to have been overlooked by the community. We introduce HesScale, an improvement over BL89, which adds negligible extra computation. On small networks, we find that this improvement is of higher quality than all alternatives, even those with theoretical guarantees, such as unbiasedness, while being much cheaper to compute. We use this insight in reinforcement learning problems where small networks are used and demonstrate HesScale in second-order optimization and scaling the step-size parameter. In our experiments, HesScale optimizes faster than existing methods and improves stability through step-size scaling. These findings are promising for scaling second-order methods in larger models in the future.