OpenRaiser/Intern-Atlas huggingface dataset:
On the Power of the Weisfeiler-Leman Test for Graph Motif Parameters
Venue: Conference ICLR 2024
Year: 2024

Seminal research in the field of graph neural networks (GNNs) has revealed a direct correspondence between the expressive capabilities of GNNs and the $k$-dimensional Weisfeiler-Leman ($k$WL) test, a widely-recognized method for verifying graph isomorphism. This connection has reignited interest in comprehending the specific graph properties effectively distinguishable by the $k$WL test. A central focus of research in this field revolves around determining the least dimensionality $k$, for which $k$WL can discern graphs with different number of occurrences of a pattern graph $P$. We refer to such a least $k$ as the WL-dimension of this pattern counting problem. This inquiry traditionally delves into two distinct counting problems related to patterns: subgraph counting and induced subgraph counting. Intriguingly, despite their initial appearance as separate challenges with seemingly divergent approaches, both of these problems are interconnected components of a more comprehensive problem: "graph motif parameters". In this paper, we provide a precise characterization of the WL-dimension of labeled graph motif parameters. As specific instances of this result, we obtain characterizations of the WL-dimension of the subgraph counting and induced subgraph counting problem for every labeled pattern $P$. We additionally demonstrate that in cases where the $k$WL test distinguishes between graphs with varying occurrences of a pattern $P$, the exact number of occurrences of $P$ can be computed uniformly using only local information of the last layer of a corresponding GNN. We finally delve into the challenge of recognizing the WL-dimension of various graph parameters. We give a polynomial time algorithm for determining the WL-dimension of the subgraph counting problem for given pattern $P$, answering an open question from previous work.
Dynamic Sparse Training with Structured Sparsity
Venue: Conference ICLR 2024
Year: 2024

Dynamic Sparse Training (DST) methods achieve state-of-the-art results in sparse neural network training, matching the generalization of dense models while enabling sparse training and inference. Although the resulting models are highly sparse and theoretically less computationally expensive, achieving speedups with unstructured sparsity on real-world hardware is challenging. In this work, we propose a sparse-to-sparse DST method, Structured RigL (SRigL), to learn a variant of fine-grained structured N:M sparsity by imposing a constant fan-in constraint. Using our empirical analysis of existing DST methods at high sparsity, we additionally employ a neuron ablation method which enables SRigL to achieve state-of-the-art sparse-to-sparse structured DST performance on a variety of Neural Network (NN) architectures. Using a 90% sparse linear layer, we demonstrate a real-world acceleration of 3.4x/2.5x on CPU for online inference and 1.7x/13.0x on GPU for inference with a batch size of 256 when compared to equivalent dense/unstructured (CSR) sparse layers, respectively.
PINNACLE: PINN Adaptive ColLocation and Experimental points selection
Venue: Conference ICLR 2024
Year: 2024

Physics-Informed Neural Networks (PINNs), which incorporate PDEs as soft constraints, train with a composite loss function that contains multiple training point types: different types of collocation points chosen during training to enforce each PDE and initial/boundary conditions, and experimental points which are usually costly to obtain via experiments or simulations. Training PINNs using this loss function is challenging as it typically requires selecting large numbers of points of different types, each with different training dynamics. Unlike past works that focused on the selection of either collocation or experimental points, this work introduces PINN Adaptive ColLocation and Experimental points selection (PINNACLE), the first algorithm that jointly optimizes the selection of all training point types, while automatically adjusting the proportion of collocation point types as training progresses. PINNACLE uses information on the interaction among training point types, which had not been considered before, based on an analysis of PINN training dynamics via the Neural Tangent Kernel (NTK). We theoretically show that the criterion used by PINNACLE is related to the PINN generalization error, and empirically demonstrate that PINNACLE is able to outperform existing point selection methods for forward, inverse, and transfer learning problems.
Constrained Decoding for Cross-lingual Label Projection
Venue: Conference ICLR 2024
Year: 2024

Zero-shot cross-lingual transfer utilizing multilingual LLMs has become a popular learning paradigm for low-resource languages with no labeled training data. However, for NLP tasks that involve fine-grained predictions on words and phrases, the performance of zero-shot cross-lingual transfer learning lags far behind supervised fine-tuning methods. Therefore, it is common to exploit translation and label projection to further improve the performance by (1) translating training data that is available in a high-resource language (e.g., English) together with the gold labels into low-resource languages, and/or (2) translating test data in low-resource languages to a high-source language to run inference on, then projecting the predicted span-level labels back onto the original test data. However, state-of-the-art marker-based label projection methods suffer from translation quality degradation due to the extra label markers injected in the input to the translation model. In this work, we explore a new direction that leverages constrained decoding for label projection to overcome the aforementioned issues. Our new method not only can preserve the quality of translated texts but also has the versatility of being applicable to both translating training and translating test data strategies. This versatility is crucial as our experiments reveal that translating test data can lead to a considerable boost in performance compared to translating only training data. We evaluate on two cross-lingual transfer tasks, namely Named Entity Recognition and Event Argument Extraction, spanning 20 languages. The results demonstrate that our approach outperforms the state-of-the-art marker-based method by a large margin and also shows better performance than other label projection methods that rely on external word alignment.
CodeChain: Towards Modular Code Generation Through Chain of Self-revisions with Representative Sub-modules
Venue: Conference ICLR 2024
Year: 2024

Large Language Models (LLMs) have already become quite proficient at solving simpler programming tasks like those in HumanEval or MBPP benchmarks. However, solving more complex and competitive programming tasks is still quite challenging for these models - possibly due to their tendency to generate solutions as monolithic code blocks instead of decomposing them into logical sub-tasks and sub-modules. On the other hand, experienced programmers instinctively write modularized code with abstraction for solving complex tasks, often reusing previously developed modules. To address this gap, we propose CodeChain, a novel framework for inference that elicits modularized code generation through a chain of self-revisions, each being guided by some representative sub-modules generated in previous iterations. Concretely, CodeChain first instructs the LLM to generate modularized codes through chain-of-thought prompting. Then it applies a chain of self-revisions by iterating the two steps: 1) extracting and clustering the generated sub-modules and selecting the cluster representatives as the more generic and re-usable implementations, and 2) augmenting the original chain-of-thought prompt with these selected module-implementations and instructing the LLM to re-generate new modularized solutions. We find that by naturally encouraging the LLM to reuse the previously developed and verified sub-modules, CodeChain can significantly boost both modularity as well as correctness of the generated solutions, achieving relative pass@1 improvements of 35% on APPS and 76% on CodeContests. It is shown to be effective on both OpenAI LLMs as well as open-sourced LLMs like WizardCoder. We also conduct comprehensive ablation studies with different methods of prompting, number of clusters, model sizes, program qualities, etc., to provide useful insights that underpin CodeChain's success.
Diffeomorphic Mesh Deformation via Efficient Optimal Transport for Cortical Surface Reconstruction
Venue: Conference ICLR 2024
Year: 2024

Mesh deformation plays a pivotal role in many 3D vision tasks including dynamic simulations, rendering, and reconstruction. However, defining an efficient discrepancy between predicted and target meshes remains an open problem. A prevalent approach in current deep learning is the set-based approach which measures the discrepancy between two surfaces by comparing two randomly sampled point-clouds from the two meshes with Chamfer pseudo-distance. Nevertheless, the set-based approach still has limitations such as lacking a theoretical guarantee for choosing the number of points in sampled point-clouds, and the pseudo-metricity and the quadratic complexity of the Chamfer divergence. To address these issues, we propose a novel metric for learning mesh deformation. The metric is defined by sliced Wasserstein distance on meshes represented as probability measures that generalize the set-based approach. By leveraging probability measure space, we gain flexibility in encoding meshes using diverse forms of probability measures, such as continuous, empirical, and discrete measures via varifold representation. After having encoded probability measures, we can compare meshes by using the sliced Wasserstein distance which is an effective optimal transport distance with linear computational complexity and can provide a fast statistical rate for approximating the surface of meshes. To the end, we employ a neural ordinary differential equation (ODE) to deform the input surface into the target shape by modeling the trajectories of the points on the surface. Our experiments on cortical surface reconstruction demonstrate that our approach surpasses other competing methods in multiple datasets and metrics.
Prediction Error-based Classification for Class-Incremental Learning
Venue: Conference ICLR 2024
Year: 2024

Class-incremental learning (CIL) is a particularly challenging variant of continual learning, where the goal is to learn to discriminate between all classes presented in an incremental fashion. Existing approaches often suffer from excessive forgetting and imbalance of the scores assigned to classes that have not been seen together during training. In this study, we introduce a novel approach, Prediction Error-based Classification (PEC), which differs from traditional discriminative and generative classification paradigms. PEC computes a class score by measuring the prediction error of a model trained to replicate the outputs of a frozen random neural network on data from that class. The method can be interpreted as approximating a classification rule based on Gaussian Process posterior variance. PEC offers several practical advantages, including sample efficiency, ease of tuning, and effectiveness even when data are presented one class at a time. Our empirical results show that PEC performs strongly in single-pass-through-data CIL, outperforming other rehearsal-free baselines in all cases and rehearsal-based methods with moderate replay buffer size in most cases across multiple benchmarks.
A Poincaré Inequality and Consistency Results for Signal Sampling on Large Graphs
Venue: Conference ICLR 2024
Year: 2024

Large-scale graph machine learning is challenging as the complexity of learning models scales with the graph size. Subsampling the graph is a viable alternative, but sampling on graphs is nontrivial as graphs are non-Euclidean. Existing graph sampling techniques require not only computing the spectra of large matrices but also repeating these computations when the graph changes, e.g., grows. In this paper, we introduce a signal sampling theory for a type of graph limit -- the graphon. We prove a Poincaré inequality for graphon signals and show that complements of node subsets satisfying this inequality are unique sampling sets for Paley-Wiener spaces of graphon signals. Exploiting connections with spectral clustering and Gaussian elimination, we prove that such sampling sets are consistent in the sense that unique sampling sets on a convergent graph sequence converge to unique sampling sets on the graphon. We then propose a related graphon signal sampling algorithm for large graphs, and demonstrate its good empirical performance on graph machine learning tasks.
CrIBo: Self-Supervised Learning via Cross-Image Object-Level Bootstrapping
Venue: Conference ICLR 2024
Year: 2024

Leveraging nearest neighbor retrieval for self-supervised representation learning has proven beneficial with object-centric images. However, this approach faces limitations when applied to scene-centric datasets, where multiple objects within an image are only implicitly captured in the global representation. Such global bootstrapping can lead to undesirable entanglement of object representations. Furthermore, even object-centric datasets stand to benefit from a finer-grained bootstrapping approach. In response to these challenges, we introduce a novel Cross-Image Object-Level Bootstrapping method tailored to enhance dense visual representation learning. By employing object-level nearest neighbor bootstrapping throughout the training, CrIBo emerges as a notably strong and adequate candidate for in-context learning, leveraging nearest neighbor retrieval at test time. CrIBo shows state-of-the-art performance on the latter task while being highly competitive in more standard downstream segmentation tasks. Our code and pretrained models are publicly available at https://github.com/tileb1/CrIBo.
Time Fairness in Online Knapsack Problems
Venue: Conference ICLR 2024
Year: 2024

The online knapsack problem is a classic problem in the field of online algorithms. Its canonical version asks how to pack items of different values and weights arriving online into a capacity-limited knapsack so as to maximize the total value of the admitted items. Although optimal competitive algorithms are known for this problem, they may be fundamentally unfair, i.e., individual items may be treated inequitably in different ways. We formalize a practically-relevant notion of time fairness which effectively models a trade off between static and dynamic pricing in a motivating application such as cloud resource allocation, and show that existing algorithms perform poorly under this metric. We propose a parameterized deterministic algorithm where the parameter precisely captures the Pareto-optimal trade-off between fairness (static pricing) and competitiveness (dynamic pricing). We show that randomization is theoretically powerful enough to be simultaneously competitive and fair; however, it does not work well in experiments. To further improve the trade-off between fairness and competitiveness, we develop a nearly-optimal learning-augmented algorithm which is fair, consistent, and robust (competitive), showing substantial performance improvements in numerical experiments.
DreamSmooth: Improving Model-based Reinforcement Learning via Reward Smoothing
Venue: Conference ICLR 2024
Year: 2024

Model-based reinforcement learning (MBRL) has gained much attention for its ability to learn complex behaviors in a sample-efficient way: planning actions by generating imaginary trajectories with predicted rewards. Despite its success, we found that surprisingly, reward prediction is often a bottleneck of MBRL, especially for sparse rewards that are challenging (or even ambiguous) to predict. Motivated by the intuition that humans can learn from rough reward estimates, we propose a simple yet effective reward smoothing approach, DreamSmooth, which learns to predict a temporally-smoothed reward, instead of the exact reward at the given timestep. We empirically show that DreamSmooth achieves state-of-the-art performance on long-horizon sparse-reward tasks both in sample efficiency and final performance without losing performance on common benchmarks, such as Deepmind Control Suite and Atari benchmarks.
Compose and Conquer: Diffusion-Based 3D Depth Aware Composable Image Synthesis
Venue: Conference ICLR 2024
Year: 2024

Addressing the limitations of text as a source of accurate layout representation in text-conditional diffusion models, many works incorporate additional signals to condition certain attributes within a generated image. Although successful, previous works do not account for the specific localization of said attributes extended into the three dimensional plane. In this context, we present a conditional diffusion model that integrates control over three-dimensional object placement with disentangled representations of global stylistic semantics from multiple exemplar images. Specifically, we first introduce \textit{depth disentanglement training} to leverage the relative depth of objects as an estimator, allowing the model to identify the absolute positions of unseen objects through the use of synthetic image triplets. We also introduce \textit{soft guidance}, a method for imposing global semantics onto targeted regions without the use of any additional localization cues. Our integrated framework, \textsc{Compose and Conquer (CnC)}, unifies these techniques to localize multiple conditions in a disentangled manner. We demonstrate that our approach allows perception of objects at varying depths while offering a versatile framework for composing localized objects with different global semantics. Code: https://github.com/tomtom1103/compose-and-conquer/
Kernel Metric Learning for In-Sample Off-Policy Evaluation of Deterministic RL Policies
Venue: Conference ICLR 2024
Year: 2024

We consider off-policy evaluation (OPE) of deterministic target policies for reinforcement learning (RL) in environments with continuous action spaces. While it is common to use importance sampling for OPE, it suffers from high variance when the behavior policy deviates significantly from the target policy. In order to address this issue, some recent works on OPE proposed in-sample learning with importance resampling. Yet, these approaches are not applicable to deterministic target policies for continuous action spaces. To address this limitation, we propose to relax the deterministic target policy using a kernel and learn the kernel metrics that minimize the overall mean squared error of the estimated temporal difference update vector of an action value function, where the action value function is used for policy evaluation. We derive the bias and variance of the estimation error due to this relaxation and provide analytic solutions for the optimal kernel metric. In empirical studies using various test domains, we show that the OPE with in-sample learning using the kernel with optimized metric achieves significantly improved accuracy than other baselines.
Is attention required for ICL? Exploring the Relationship Between Model Architecture and In-Context Learning Ability
Venue: Conference ICLR 2024
Year: 2024

What is the relationship between model architecture and the ability to perform in-context learning? In this empirical study, we take the first steps toward answering this question. We evaluate thirteen model architectures capable of causal language modeling across a suite of synthetic in-context learning tasks. These selected architectures represent a broad range of paradigms, including recurrent and convolution-based neural networks, transformers, state space model inspired, and other emerging attention alternatives. We discover that all the considered architectures can perform in-context learning under a wider range of conditions than previously documented. Additionally, we observe stark differences in statistical efficiency and consistency by varying the number of in-context examples and task difficulty. We also measure each architecture's predisposition towards in-context learning when presented with the option to memorize rather than leverage in-context examples. Finally, and somewhat surprisingly, we find that several attention alternatives are sometimes competitive with or better in-context learners than transformers. However, no single architecture demonstrates consistency across all tasks, with performance either plateauing or declining when confronted with a significantly larger number of in-context examples than those encountered during gradient-based training.
Feature-aligned N-BEATS with Sinkhorn divergence
Venue: Conference ICLR 2024
Year: 2024

We propose Feature-aligned N-BEATS as a domain-generalized time series forecasting model. It is a nontrivial extension of N-BEATS with doubly residual stacking principle (Oreshkin et al. [45]) into a representation learning framework. In particular, it revolves around marginal feature probability measures induced by the intricate composition of residual and feature extracting operators of N-BEATS in each stack and aligns them stack-wise via an approximate of an optimal transport distance referred to as the Sinkhorn divergence. The training loss consists of an empirical risk minimization from multiple source domains, i.e., forecasting loss, and an alignment loss calculated with the Sinkhorn divergence, which allows the model to learn invariant features stack-wise across multiple source data sequences while retaining N-BEATS's interpretable design and forecasting power. Comprehensive experimental evaluations with ablation studies are provided and the corresponding results demonstrate the proposed model's forecasting and generalization capabilities.
TESTAM: A Time-Enhanced Spatio-Temporal Attention Model with Mixture of Experts
Venue: Conference ICLR 2024
Year: 2024

Accurate traffic forecasting is challenging due to the complex dependency on road networks, various types of roads, and the abrupt speed change due to the events. Recent works mainly focus on dynamic spatial modeling with adaptive graph embedding or graph attention having less consideration for temporal characteristics and in-situ modeling. In this paper, we propose a novel deep learning model named TESTAM, which individually models recurring and non-recurring traffic patterns by a mixture-of-experts model with three experts on temporal modeling, spatio-temporal modeling with static graph, and dynamic spatio-temporal dependency modeling with dynamic graph. By introducing different experts and properly routing them, TESTAM could better model various circumstances, including spatially isolated nodes, highly related nodes, and recurring and non-recurring events. For the proper routing, we reformulate a gating problem into a classification problem with pseudo labels. Experimental results on three public traffic network datasets, METR-LA, PEMS-BAY, and EXPY-TKY, demonstrate that TESTAM achieves a better indication and modeling of recurring and non-recurring traffic. We published the official code at https://github.com/HyunWookL/TESTAM