ICLR 2024 Papers

Numerous explainability methods have been proposed to shed light on the inner workings of GNNs. Despite the inclusion of empirical evaluations in all the proposed algorithms, the interrogative aspects of these evaluations lack diversity. As a result, various facets of explainability pertaining to GNNs, such as a comparative analysis of counterfactual reasoners, their stability to variational factors such as different GNN architectures, noise, stochasticity in non-convex loss surfaces, feasibility amidst domain constraints, and so forth, have yet to be formally investigated. Motivated by this need, we present a benchmarking study on perturbation-based explainability methods for GNNs, aiming to systematically evaluate and compare a wide range of explainability techniques. Among the key findings of our study, we identify the Pareto-optimal methods that exhibit superior efficacy and stability in the presence of noise. Nonetheless, our study reveals that all algorithms are affected by stability issues when faced with noisy data. Furthermore, we have established that the current generation of counterfactual explainers often fails to provide feasible recourses due to violations of topological constraints encoded by domain-specific considerations. Overall, this benchmarking study empowers stakeholders in the field of GNNs with a comprehensive understanding of the state-of-the-art explainability methods, potential research problems for further enhancement, and the implications of their application in real-world scenarios.

Large language models (LLM), such as Google's Minerva and OpenAI's GPT families, are becoming increasingly capable of solving mathematical quantitative reasoning problems. However, they still make unjustified logical and computational errors in their reasoning steps and answers. In this paper, we leverage the fact that if the training corpus of LLMs contained sufficiently many examples of formal mathematics (e.g. in Isabelle, a formal theorem proving environment), they can be prompted to translate i.e. autoformalize informal mathematical statements into formal Isabelle code --- which can be verified automatically for internal consistency. This provides a mechanism to automatically reject solutions whose formalized versions are inconsistent within themselves or with the formalized problem statement. We evaluate our method on GSM8K, MATH and MultiArith datasets and demonstrate that our approach provides a consistently better heuristic than vanilla majority voting --- the previously best method to identify correct answers, by more than 12\% on GSM8K. In our experiments it improves results consistently across all datasets and LLM model sizes. The code can be found at https://github.com/jinpz/dtv.

Federated Long-Tailed Learning (Fed-LT), a paradigm wherein data collected from decentralized local clients manifests a globally prevalent long-tailed distribution, has garnered considerable attention in recent times. In the context of Fed-LT, existing works have predominantly centered on addressing the data imbalance issue to enhance the efficacy of the generic global model while neglecting the performance at the local level. In contrast, conventional Personalized Federated Learning (pFL) techniques are primarily devised to optimize personalized local models under the presumption of a balanced global data distribution. This paper introduces an approach termed Federated Local and Generic Model Training in Fed-LT (FedLoGe), which enhances both local and generic model performance through the integration of representation learning and classifier alignment within a neural collapse framework. Our investigation reveals the feasibility of employing a shared backbone as a foundational framework for capturing overarching global trends, while concurrently employing individualized classifiers to encapsulate distinct refinements stemming from each client’s local features. Building upon this discovery, we establish the Static Sparse Equiangular Tight Frame Classifier (SSE-C), inspired by neural collapse principles that naturally prune extraneous noisy features and foster the acquisition of potent data representations. Furthermore, leveraging insights from imbalance neural collapse's classifier norm patterns, we develop Global and Local Adaptive Feature Realignment (GLA-FR) via an auxiliary global classifier and personalized Euclidean norm transfer to align global features with client preferences. Extensive experimental results on CIFAR-10/100-LT, ImageNet, and iNaturalist demonstrate the advantage of our method over state-of-the-art pFL and Fed-LT approaches.

Real-time recurrent learning (RTRL) for sequence-processing recurrent neural networks (RNNs) offers certain conceptual advantages over backpropagation through time (BPTT). RTRL requires neither caching past activations nor truncating context, and enables online learning. However, RTRL's time and space complexity make it impractical. To overcome this problem, most recent work on RTRL focuses on approximation theories, while experiments are often limited to diagnostic settings. Here we explore the practical promise of RTRL in more realistic settings. We study actor-critic methods that combine RTRL and policy gradients, and test them in several subsets of DMLab-30, ProcGen, and Atari-2600 environments. On DMLab memory tasks, our system trained on fewer than 1.2B environmental frames is competitive with or outperforms well-known IMPALA and R2D2 baselines trained on 10B frames. To scale to such challenging tasks, we focus on certain well-known neural architectures with element-wise recurrence, allowing for tractable RTRL without approximation. Importantly, we also discuss rarely addressed limitations of RTRL in real-world applications, such as its complexity in the multi-layer case.

Discovering the underlying relationships among variables from temporal observations has been a longstanding challenge in numerous scientific disciplines, including biology, finance, and climate science. The dynamics of such systems are often best described using continuous-time stochastic processes. Unfortunately, most existing structure learning approaches assume that the underlying process evolves in discrete-time and/or observations occur at regular time intervals. These mismatched assumptions can often lead to incorrect learned structures and models. In this work, we introduce a novel structure learning method, SCOTCH, which combines neural stochastic differential equations (SDE) with variational inference to infer a posterior distribution over possible structures. This continuous-time approach can naturally handle both learning from and predicting observations at arbitrary time points. Theoretically, we establish sufficient conditions for an SDE and SCOTCH to be structurally identifiable, and prove its consistency under infinite data limits. Empirically, we demonstrate that our approach leads to improved structure learning performance on both synthetic and real-world datasets compared to relevant baselines under regular and irregular sampling intervals.

Recent advances in 3D content creation mostly leverage optimization-based 3D generation via score distillation sampling (SDS). Though promising results have been exhibited, these methods often suffer from slow per-sample optimization, limiting their practical usage. In this paper, we propose DreamGaussian, a novel 3D content generation framework that achieves both efficiency and quality simultaneously. Our key insight is to design a generative 3D Gaussian Splatting model with companioned mesh extraction and texture refinement in UV space. In contrast to the occupancy pruning used in Neural Radiance Fields, we demonstrate that the progressive densification of 3D Gaussians converges significantly faster for 3D generative tasks. To further enhance the texture quality and facilitate downstream applications, we introduce an efficient algorithm to convert 3D Gaussians into textured meshes and apply a fine-tuning stage to refine the details. Extensive experiments demonstrate the superior efficiency and competitive generation quality of our proposed approach. Notably, DreamGaussian produces high-quality textured meshes in just 2 minutes from a single-view image, achieving approximately 10 times acceleration compared to existing methods.

We propose to extract meaning representations from autoregressive language models by considering the distribution of all possible trajectories extending an input text. This strategy is prompt-free, does not require fine-tuning, and is applicable to any pre-trained autoregressive model. Moreover, unlike vector-based representations, distribution-based representations can also model asymmetric relations (e.g., direction of logical entailment, hypernym/hyponym relations) by using algebraic operations between likelihood functions. These ideas are grounded in distributional perspectives on semantics and are connected to standard constructions in automata theory, but to our knowledge they have not been applied to modern language models. We empirically show that the representations obtained from large models align well with human annotations, outperform other zero-shot and prompt-free methods on semantic similarity tasks, and can be used to solve more complex entailment and containment tasks that standard embeddings cannot handle. Finally, we extend our method to represent data from different modalities (e.g., image and text) using multimodal autoregressive models. Our code is available at: https://github.com/tianyu139/meaning-as-trajectories

We propose a game-based formulation for learning dimensionality-reducing representations of feature vectors, when only a prior knowledge on future prediction tasks is available. In this game, the first player chooses a representation, and then the second player adversarially chooses a prediction task from a given class, representing the prior knowledge. The first player aims to minimize, and the second player to maximize, the regret: The minimal prediction loss using the representation, compared to the same loss using the original features. We consider the canonical setting in which the representation, the response to predict and the predictors are all linear functions, and the loss function is the mean squared error. We derive the theoretically optimal representation in pure strategies, which shows the effectiveness of the prior knowledge, and the optimal regret in mixed strategies, which shows the usefulness of randomizing the representation. For general representation, prediction and loss functions, we propose an efficient algorithm to optimize a randomized representation. The algorithm only requires the gradients of the loss function, and is based on incrementally adding a representation rule to a mixture of such rules.

Many complex robotic manipulation tasks can be decomposed as a sequence of pick and place actions. Training a robotic agent to learn this sequence over many different starting conditions typically requires many iterations or demonstrations, especially in 3D environments. In this work, we propose Fourier Transporter ($\text{FourTran}$), which leverages the two-fold $\mathrm{SE}(d)\times\mathrm{SE}(d)$ symmetry in the pick-place problem to achieve much higher sample efficiency. $\text{FourTran}$ is an open-loop behavior cloning method trained using expert demonstrations to predict pick-place actions on new configurations. $\text{FourTran}$ is constrained by the symmetries of the pick and place actions independently. Our method utilizes a fiber space Fourier transformation that allows for memory-efficient computation. Tests on the RLbench benchmark achieve state-of-the-art results across various tasks.

Learning neural operators for solving partial differential equations (PDEs) has attracted great attention due to its high inference efficiency. However, training such operators requires generating a substantial amount of labeled data, i.e., PDE problems together with their solutions. The data generation process is exceptionally time-consuming, as it involves solving numerous systems of linear equations to obtain numerical solutions to the PDEs. Many existing methods solve these systems independently without considering their inherent similarities, resulting in extremely redundant computations. To tackle this problem, we propose a novel method, namely **S**orting **K**rylov **R**ecycling (**SKR**), to boost the efficiency of solving these systems, thus significantly accelerating data generation for neural operators training. To the best of our knowledge, SKR is the first attempt to address the time-consuming nature of data generation for learning neural operators. The working horse of SKR is Krylov subspace recycling, a powerful technique for solving a series of interrelated systems by leveraging their inherent similarities. Specifically, SKR employs a sorting algorithm to arrange these systems in a sequence, where adjacent systems exhibit high similarities. Then it equips a solver with Krylov subspace recycling to solve the systems sequentially instead of independently, thus effectively enhancing the solving efficiency. Both theoretical analysis and extensive experiments demonstrate that SKR can significantly accelerate neural operator data generation, achieving a remarkable speedup of up to 13.9 times.

Preference-based reinforcement learning (PbRL) provides a natural way to align RL agents’ behavior with human desired outcomes, but is often restrained by costly human feedback. To improve feedback efficiency, most existing PbRL methods focus on selecting queries to maximally improve the overall quality of the reward model, but counter-intuitively, we find that this may not necessarily lead to improved performance. To unravel this mystery, we identify a long-neglected issue in the query selection schemes of existing PbRL studies: Query-Policy Misalignment. We show that the seemingly informative queries selected to improve the overall quality of reward model actually may not align with RL agents’ interests, thus offering little help on policy learning and eventually resulting in poor feedback efficiency. We show that this issue can be effectively addressed via policy-aligned query and a specially designed hybrid experience replay, which together enforce the bidirectional query-policy alignment. Simple yet elegant, our method can be easily incorporated into existing approaches by changing only a few lines of code. We showcase in comprehensive experiments that our method achieves substantial gains in both human feedback and RL sample efficiency, demonstrating the importance of addressing query-policy misalignment in PbRL tasks.

Time series forecasting holds significant importance in many real-world dynamic systems and has been extensively studied. Unlike natural language process (NLP) and computer vision (CV), where a single large model can tackle multiple tasks, models for time series forecasting are often specialized, necessitating distinct designs for different tasks and applications. While pre-trained foundation models have made impressive strides in NLP and CV, their development in time series domains has been constrained by data sparsity. Recent studies have revealed that large language models (LLMs) possess robust pattern recognition and reasoning abilities over complex sequences of tokens. However, the challenge remains in effectively aligning the modalities of time series data and natural language to leverage these capabilities. In this work, we present Time-LLM, a reprogramming framework to repurpose LLMs for general time series forecasting with the backbone language models kept intact. We begin by reprogramming the input time series with text prototypes before feeding it into the frozen LLM to align the two modalities. To augment the LLM's ability to reason with time series data, we propose Prompt-as-Prefix (PaP), which enriches the input context and directs the transformation of reprogrammed input patches. The transformed time series patches from the LLM are finally projected to obtain the forecasts. Our comprehensive evaluations demonstrate that \method is a powerful time series learner that outperforms state-of-the-art, specialized forecasting models. Moreover, Time-LLM excels in both few-shot and zero-shot learning scenarios. The code is made available at https://github.com/KimMeen/Time-LLM.

Code Large Language Models (Code LLMs), such as StarCoder, have demonstrated remarkable performance in various code-related tasks. However, different from their counterparts in the general language modeling field, the technique of instruction fine-tuning remains relatively under-researched in this domain. In this paper, we present Code Evol-Instruct, a novel approach that adapts the Evol-Instruct method to the realm of code, enhancing Code LLMs to create novel models, WizardCoder. Through comprehensive experiments on five prominent code generation benchmarks, namely HumanEval, HumanEval+, MBPP, DS-1000, and MultiPL-E, our models showcase outstanding performance. They consistently outperform all other open-source Code LLMs by a significant margin. Remarkably, WizardCoder 15B even surpasses the well-known closed-source LLMs, including Anthropic's Claude and Google's Bard, on the HumanEval and HumanEval+ benchmarks. Additionally, WizardCoder 34B not only achieves a HumanEval score comparable to GPT3.5 (ChatGPT) but also surpasses it on the HumanEval+ benchmark. Furthermore, our preliminary exploration highlights the pivotal role of instruction complexity in achieving exceptional coding performance.

This work introduces Video Diffusion Transformer (VDT), which pioneers the use of transformers in diffusion-based video generation. It features transformer blocks with modularized temporal and spatial attention modules to leverage the rich spatial-temporal representation inherited in transformers. Additionally, we propose a unified spatial-temporal mask modeling mechanism, seamlessly integrated with the model, to cater to diverse video generation scenarios. VDT offers several appealing benefits. (1) It excels at capturing temporal dependencies to produce temporally consistent video frames and even simulate the physics and dynamics of 3D objects over time. (2) It facilitates flexible conditioning information, e.g., simple concatenation in the token space, effectively unifying different token lengths and modalities. (3) Pairing with our proposed spatial-temporal mask modeling mechanism, it becomes a general-purpose video diffuser for harnessing a range of tasks, including unconditional generation, video prediction, interpolation, animation, and completion, etc. Extensive experiments on these tasks spanning various scenarios, including autonomous driving, natural weather, human action, and physics-based simulation, demonstrate the effectiveness of VDT. Moreover, we provide a comprehensive study on the capabilities of VDT in capturing accurate temporal dependencies, handling conditioning information, and the spatial-temporal mask modeling mechanism. Additionally, we present comprehensive studies on how VDT handles conditioning information with the mask modeling mechanism, which we believe will benefit future research and advance the field. Codes and models are available at the https://VDT-2023.github.io.

Diffusion models have demonstrated remarkable capabilities in image synthesis and related generative tasks. Nevertheless, their practicality for low-latency real-world applications is constrained by substantial computational costs and latency issues. Quantization is a dominant way to compress and accelerate diffusion models, where post-training quantization (PTQ) and quantization-aware training (QAT) are two main approaches, each bearing its own properties. While PTQ exhibits efficiency in terms of both time and data usage, it may lead to diminished performance in low bit-width settings. On the other hand, QAT can help alleviate performance degradation but comes with substantial demands on computational and data resources. To capitalize on the advantages while avoiding their respective drawbacks, we introduce a data-free, quantization-aware and parameter-efficient fine-tuning framework for low-bit diffusion models, dubbed EfficientDM, to achieve QAT-level performance with PTQ-like efficiency. Specifically, we propose a quantization-aware variant of the low-rank adapter (QALoRA) that can be merged with model weights and jointly quantized to low bit-width. The fine-tuning process distills the denoising capabilities of the full-precision model into its quantized counterpart, eliminating the requirement for training data. To further enhance performance, we introduce scale-aware optimization to address ineffective learning of QALoRA due to variations in weight quantization scales across different layers. We also employ temporal learned step-size quantization to handle notable variations in activation distributions across denoising steps. Extensive experimental results demonstrate that our method significantly outperforms previous PTQ-based diffusion models while maintaining similar time and data efficiency. Specifically, there is only a marginal $0.05$ sFID increase when quantizing both weights and activations of LDM-4 to 4-bit on ImageNet $256\times256$. Compared to QAT-based methods, our EfficientDM also boasts a $16.2\times$ faster quantization speed with comparable generation quality, rendering it a compelling choice for practical applications.

Accurate blind docking has the potential to lead to new biological breakthroughs, but for this promise to be realized, docking methods must generalize well across the proteome. Existing benchmarks, however, fail to rigorously assess generalizability. Therefore, we develop DockGen, a new benchmark based on the ligand-binding domains of proteins, and we show that existing machine learning-based docking models have very weak generalization abilities. We carefully analyze the scaling laws of ML-based docking and show that, by scaling data and model size, as well as integrating synthetic data strategies, we are able to significantly increase the generalization capacity and set new state-of-the-art performance across benchmarks. Further, we propose Confidence Bootstrapping, a new training paradigm that solely relies on the interaction between diffusion and confidence models and exploits the multi-resolution generation process of diffusion models. We demonstrate that Confidence Bootstrapping significantly improves the ability of ML-based docking methods to dock to unseen protein classes, edging closer to accurate and generalizable blind docking methods.

Text-to-3D generation has shown rapid progress in recent days with the advent of score distillation sampling (SDS), a methodology of using pretrained text-to-2D diffusion models to optimize a neural radiance field (NeRF) in a zero-shot setting. However, the lack of 3D awareness in the 2D diffusion model often destabilizes previous methods from generating a plausible 3D scene. To address this issue, we propose 3DFuse, a novel framework that incorporates 3D awareness into the pretrained 2D diffusion model, enhancing the robustness and 3D consistency of score distillation-based methods. Specifically, we introduce a consistency injection module which constructs a 3D point cloud from the text prompt and utilizes its projected depth map at given view as a condition for the diffusion model. The 2D diffusion model, through its generative capability, robustly infers dense structure from the sparse point cloud depth map and generates a geometrically consistent and coherent 3D scene. We also introduce a new technique called semantic coding that reduces semantic ambiguity of the text prompt for improved results. Our method can be easily adapted to various text-to-3D baselines, and we experimentally demonstrate how our method notably enhances the 3D consistency of generated scenes in comparison to previous baselines, achieving state-of-the-art performance in geometric robustness and fidelity.

Regularized reinforcement learning (RL), particularly the entropy-regularized kind, has gained traction in optimal control and inverse RL. While standard unregularized RL methods remain unaffected by changes in the number of actions, we show that it can severely impact their regularized counterparts. This paper demonstrates the importance of decoupling the regularizer from the action space: that is, to maintain a consistent level of regularization regardless of how many actions are involved to avoid over-regularization. Whereas the problem can be avoided by introducing a task-specific temperature parameter, it is often undesirable and cannot solve the problem when action spaces are state-dependent. In the state-dependent action context, different states with varying action spaces are regularized inconsistently. We introduce two solutions: a static temperature selection approach and a dynamic counterpart, universally applicable where this problem arises. Implementing these changes improves performance on the DeepMind control suite in static and dynamic temperature regimes and a biological design task.

The problem of speech separation, also known as the cocktail party problem, refers to the task of isolating a single speech signal from a mixture of speech signals. Previous work on source separation derived an upper bound for the source separation task in the domain of human speech. This bound is derived for deterministic models. Recent advancements in generative models challenge this bound. We show how the upper bound can be generalized to the case of random generative models. Applying a diffusion model Vocoder that was pretrained to model single-speaker voices on the output of a deterministic separation model leads to state-of-the-art separation results. It is shown that this requires one to combine the output of the separation model with that of the diffusion model. In our method, a linear combination is performed, in the frequency domain, using weights that are inferred by a learned model. We show state-of-the-art results on 2, 3, 5, 10, and 20 speakers on multiple benchmarks. In particular, for two speakers, our method is able to surpass what was previously considered the upper performance bound.