ICLR 2024 Papers

Bayesian optimization (BO) is a powerful approach for optimizing complex and expensive-to-evaluate black-box functions. Its importance is underscored in many applications, notably including hyperparameter tuning, but its efficacy depends on efficiently balancing exploration and exploitation. While there has been substantial progress in BO methods, striking this balance remains a delicate process. In this light, we present \texttt{LLAMBO}, a novel approach that integrates the capabilities of Large Language Models (LLM) within BO. At a high level, we frame the BO problem in natural language, enabling LLMs to iteratively \emph{propose} and \emph{evaluate} promising solutions conditioned on historical evaluations. More specifically, we explore how combining contextual understanding, few-shot learning proficiency, and domain knowledge of LLMs can improve model-based BO. Our findings illustrate that \texttt{LLAMBO} is effective at zero-shot warmstarting, and enhances surrogate modeling and candidate sampling, especially in the early stages of search when observations are sparse. Our approach is performed in context and does not require LLM finetuning. Additionally, it is modular by design, allowing individual components to be integrated into existing BO frameworks, or function cohesively as an end-to-end method. We empirically validate \texttt{LLAMBO}'s efficacy on the problem of hyperparameter tuning, highlighting strong empirical performance across a range of diverse benchmarks, proprietary, and synthetic tasks.

Self-supervised pre-training of language models usually consists in predicting probability distributions over extensive token vocabularies. In this study, we propose an innovative method that shifts away from probability prediction and instead focuses on reconstructing input embeddings in a contrastive fashion via Constrastive Weight Tying (CWT). We apply this approach to pretrain Headless Language Models in both monolingual and multilingual contexts. Our method offers practical advantages, substantially reducing training computational requirements by up to 20 times, while simultaneously enhancing downstream performance and data efficiency. We observe a significant +1.6 GLUE score increase and a notable +2.7 LAMBADA accuracy improvement compared to classical LMs within similar compute budgets.

MAP IT visualizes representations by taking a fundamentally different approach to dimensionality reduction. MAP IT aligns distributions over discrete marginal probabilities in the input space versus the target space, thus capturing information in local regions, as opposed to current methods which align based on individual probabilities between pairs of data points (states) only. The MAP IT theory reveals that alignment based on a projective divergence avoids normalization of weights (to obtain true probabilities) entirely, and further reveals a dual viewpoint via continuous densities and kernel smoothing. MAP IT is shown to produce visualizations which capture class structure better than the current state of the art while being inherently scalable.

We tackle the problem of sampling from intractable high-dimensional density functions, a fundamental task that often appears in machine learning and statistics. We extend recent sampling-based approaches that leverage controlled stochastic processes to model approximate samples from these target densities. The main drawback of these approaches is that the training objective requires full trajectories to compute, resulting in sluggish credit assignment issues due to use of entire trajectories and a learning signal present only at the terminal time. In this work, we present Diffusion Generative Flow Samplers (DGFS), a sampling-based framework where the learning process can be tractably broken down into short partial trajectory segments, via parameterizing an additional ``flow function''. Our method takes inspiration from the theory developed for generative flow networks (GFlowNets), allowing us to make use of intermediate learning signals. Through various challenging experiments, we demonstrate that DGFS achieves more accurate estimates of the normalization constant than closely-related prior methods.

Understanding the 3D structures of protein multimers is crucial, as they play a vital role in regulating various cellular processes. It has been empirically confirmed that the multimer structure prediction (MSP) can be well handled in a step-wise assembly fashion using provided dimer structures and predicted protein-protein interactions (PPIs). However, due to the biological gap in the formation of dimers and larger multimers, directly applying PPI prediction techniques can often cause a poor generalization to the MSP task. To address this challenge, we aim to extend the PPI knowledge to multimers of different scales (i.e., chain numbers). Specifically, we propose PromptMSP, a pre-training and Prompt tuning framework for Multimer Structure Prediction. First, we tailor the source and target tasks for effective PPI knowledge learning and efficient inference, respectively. We design PPI-inspired prompt learning to narrow the gaps of two task formats and generalize the PPI knowledge to multimers of different scales. We provide a meta-learning strategy to learn a reliable initialization of the prompt model, enabling our prompting framework to effectively adapt to limited data for large-scale multimers. Empirically, we achieve both significant accuracy (RMSD and TM-Score) and efficiency improvements compared to advanced MSP models.

Assigning importance weights to adversarial data has achieved great success in training adversarially robust networks under limited model capacity. However, existing instance-reweighted adversarial training (AT) methods heavily depend on heuristics and/or geometric interpretations to determine those importance weights, making these algorithms lack rigorous theoretical justification/guarantee. Moreover, recent research has shown that adversarial training suffers from a severe non-uniform robust performance across the training distribution, e.g., data points belonging to some classes can be much more vulnerable to adversarial attacks than others. To address both issues, in this paper, we propose a novel doubly-robust instance reweighted AT framework, which allows to obtain the importance weights via exploring distributionally robust optimization (DRO) techniques, and at the same time boosts the robustness on the most vulnerable examples. In particular, our importance weights are obtained by optimizing the KL-divergence regularized loss function, which allows us to devise new algorithms with a theoretical convergence guarantee. Experiments on standard classification datasets demonstrate that our proposed approach outperforms related state-of-the-art baseline methods in terms of average robust performance, and at the same time improves the robustness against attacks on the weakest data points. Codes can be found in the Supplement.

Relational learning has gained significant attention, led by the expressiveness of Graph Neural Networks (GNNs) on graph data. While the inherent biases in common graph data are involved in GNN training, it poses a serious challenge to constraining the GNN output perturbations induced by input biases, thereby safeguarding fairness during training. The Lipschitz bound, a technique from robust statistics, can limit the maximum changes in the output concerning the input, taking into account associated irrelevant biased factors. It is an efficient and provable method to examine the output stability of machine learning models without incurring additional computational costs. Recently, its use in controlling the stability of Euclidean neural networks, the calculation of the precise Lipschitz bound remains elusive for non-Euclidean neural networks like GNNs, especially within fairness contexts. However, no existing research has investigated Lipschitz bounds to shed light on stabilizing the GNN outputs, especially when working on graph data with implicit biases. To narrow this gap, we begin with the general GNNs operating on relational data, and formulate a Lipschitz bound to limit the changes in the output regarding biases associated with the input. Additionally, we theoretically analyze how the Lipschitz bound of a GNN model could constrain the output perturbations induced by biases learned from data for fairness training. We experimentally validate the Lipschitz bound's effectiveness in limiting biases of the model output. Finally, from a training dynamics perspective, we demonstrate why the theoretical Lipschitz bound can effectively guide the GNN training to better trade-off between accuracy and fairness.

Faithfully summarizing the knowledge encoded by a deep neural network (DNN) into a few symbolic primitive patterns without losing much information represents a core challenge in explainable AI. To this end, Ren et al. (2024) have derived a series of theorems to prove that the inference score of a DNN can be explained as a small set of interactions between input variables. However, the lack of generalization power makes it still hard to consider such interactions as faithful primitive patterns encoded by the DNN. Therefore, given different DNNs trained for the same task, we develop a new method to extract interactions that are shared by these DNNs. Experiments show that the extracted interactions can better reflect common knowledge shared by different DNNs.

Multivariate time series forecasting plays an important role in various applications ranging from meteorology study, traffic management to economics planning. In the past decades, many efforts have been made toward accurate and reliable forecasting methods development under the assumption of intact input data. However, the time series data from real-world scenarios is often partially observed due to device malfunction or costly data acquisition, which can seriously impede the performance of the existing approaches. A naive employment of imputation methods unavoidably involves error accumulation and leads to suboptimal solutions. Motivated by this, we propose a Biased Temporal Convolution Graph Network that jointly captures the temporal dependencies and spatial structure. In particular, we inject bias into the two carefully developed modules, the Multi-Scale Instance PartialTCN and Biased GCN, to account for missing patterns. The experimental results show that our proposed model is able to achieve up to $9.93$\% improvements over the existing methods on five real-world benchmark datasets. Our code is available at: https://github.com/chenxiaodanhit/BiTGraph.

Untrustworthy users can misuse image generators to synthesize high-quality deepfakes and engage in unethical activities. Watermarking deters misuse by marking generated content with a hidden message, enabling its detection using a secret watermarking key. A core security property of watermarking is robustness, which states that an attacker can only evade detection by substantially degrading image quality. Assessing robustness requires designing an adaptive attack for the specific watermarking algorithm. When evaluating watermarking algorithms and their (adaptive) attacks, it is challenging to determine whether an adaptive attack is optimal, i.e., the best possible attack. We solve this problem by defining an objective function and then approach adaptive attacks as an optimization problem. The core idea of our adaptive attacks is to replicate secret watermarking keys locally by creating surrogate keys that are differentiable and can be used to optimize the attack's parameters. We demonstrate for Stable Diffusion models that such an attacker can break all five surveyed watermarking methods at no visible degradation in image quality. Optimizing our attacks is efficient and requires less than 1 GPU hour to reduce the detection accuracy to 6.3% or less. Our findings emphasize the need for more rigorous robustness testing against adaptive, learnable attackers.

Shapelets and CNN are two typical approaches to model time series. Shapelets aim at finding a set of sub-sequences that extract feature-based interpretable shapes, but may suffer from accuracy and efficiency issues. CNN performs well by encoding sequences with a series of hidden representations, but lacks interpretability. In this paper, we demonstrate that shapelets are essentially equivalent to a specific type of CNN kernel with a squared norm and pooling. Based on this finding, we propose ShapeConv, an interpretable CNN layer with its kernel serving as shapelets to conduct time-series modeling tasks in both supervised and unsupervised settings. By incorporating shaping regularization, we enforce the similarity for maximum interpretability. We also find human knowledge can be easily injected to ShapeConv by adjusting its initialization and model performance is boosted with it. Experiments show that ShapeConv can achieve state-of-the-art performance on time-series benchmarks without sacrificing interpretability and controllability.

Vector drawings are innately interactive as they preserve creational cues. Despite this desirable property they remain relatively under explored due to the difficulties in modeling complex vector drawings. This is in part due to the primarily _sequential and auto-regressive nature_ of existing approaches failing to scale beyond simple drawings. In this paper, we define generative models over _highly complex_ vector drawings by first representing them as “stroke-clouds” – _sets_ of arbitrary cardinality comprised of semantically meaningful strokes. The dimensionality of the strokes is a design choice that allows the model to adapt to a range of complexities. We learn to encode these _set of strokes_ into compact latent codes by a probabilistic reconstruction procedure backed by _De-Finetti’s Theorem of Exchangability_. The parametric generative model is then defined over the latent vectors of the encoded stroke-clouds. The resulting “Latent stroke-cloud generator (LSG)” thus captures the distribution of complex vector drawings on an implicit _set space_. We demonstrate the efficacy of our model on complex drawings (a newly created Anime line-art dataset) through a range of generative tasks.

Recent text-to-3D generation methods achieve impressive 3D content creation capacity thanks to the advances in image diffusion models and optimizing strategies. However, current methods struggle to generate correct 3D content for a complex prompt in semantics, i.e., a prompt describing multiple interacted objects binding with different attributes. In this work, we propose a general framework named Progressive3D, which decomposes the entire generation into a series of locally progressive editing steps to create precise 3D content for complex prompts, and we constrain the content change to only occur in regions determined by user-defined region prompts in each editing step. Furthermore, we propose an overlapped semantic component suppression technique to encourage the optimization process to focus more on the semantic differences between prompts. Extensive experiments demonstrate that the proposed Progressive3D framework generates precise 3D content for prompts with complex semantics through progressive editing steps and is general for various text-to-3D methods driven by different 3D representations.

While generative diffusion models excel in producing high-quality images, they can also be misused to mimic authorized images, posing a significant threat to AI systems. Efforts have been made to add calibrated perturbations to protect images from diffusion-based mimicry pipelines. However, most of the existing methods are too ineffective and even impractical to be used by individual users due to their high computation and memory requirements. In this work, we present novel findings on attacking latent diffusion models (LDM) and propose new plug-and-play strategies for more effective protection. In particular, we explore the bottleneck in attacking an LDM, discovering that the encoder module rather than the denoiser module is the vulnerable point. Based on this insight, we present our strategy using Score Distillation Sampling (SDS) to double the speed of protection and reduce memory occupation by half without compromising its strength. Additionally, we provide a robust protection strategy by counterintuitively minimizing the semantic loss, which can assist in generating more natural perturbations. Finally, we conduct extensive experiments to substantiate our findings and comprehensively evaluate our newly proposed strategies. We hope our insights and protective measures can contribute to better defense against malicious diffusion-based mimicry, advancing the development of secure AI systems.

We introduce MAGNeT, a masked generative sequence modeling method that operates directly over several streams of audio tokens. Unlike prior work, MAGNeT is comprised of a single-stage, non-autoregressive transformer. During training, we predict spans of masked tokens obtained from a masking scheduler, while during inference we gradually construct the output sequence using several decoding steps. To further enhance the quality of the generated audio, we introduce a novel rescoring method in which, we leverage an external pre-trained model to rescore and rank predictions from MAGNeT, which will be then used for later decoding steps. Lastly, we explore a hybrid version of MAGNeT, in which we fuse between autoregressive and non-autoregressive models to generate the first few seconds in an autoregressive manner while the rest of the sequence is being decoded in parallel. We demonstrate the efficiency of MAGNeT for the task of text-to-music and text-to-audio generation and conduct an extensive empirical evaluation, considering both objective metrics and human studies. The proposed approach is comparable to the evaluated baselines, while being significantly faster (x$7$ faster than the autoregressive baseline). Through ablation studies and analysis, we shed light on the importance of each of the components comprising MAGNeT, together with pointing to the trade-offs between autoregressive and non-autoregressive modeling, considering latency, throughput, and generation quality. Samples are available on our demo page https://pages.cs.huji.ac.il/adiyoss-lab/MAGNeT.

In the battle against widespread online misinformation, a growing problem is text-image inconsistency, where images are misleadingly paired with texts with different intent or meaning. Existing classification-based methods for text-image inconsistency can identify contextual inconsistencies but fail to provide explainable justifications for their decisions that humans can understand. Although more nuanced, human evaluation is impractical at scale and susceptible to errors. To address these limitations, this study introduces D-TIIL (Diffusion-based Text-Image Inconsistency Localization), which employs text-to-image diffusion models to localize semantic inconsistencies in text and image pairs. These models, trained on large-scale datasets act as ``omniscient" agents that filter out irrelevant information and incorporate background knowledge to identify inconsistencies. In addition, D-TIIL uses text embeddings and modified image regions to visualize these inconsistencies. To evaluate D-TIIL's efficacy, we introduce a new TIIL dataset containing 14K consistent and inconsistent text-image pairs. Unlike existing datasets, TIIL enables assessment at the level of individual words and image regions and is carefully designed to represent various inconsistencies. D-TIIL offers a scalable and evidence-based approach to identifying and localizing text-image inconsistency, providing a robust framework for future research combating misinformation.

Generative pre-trained models have demonstrated remarkable effectiveness in language and vision domains by learning useful representations. In this paper, we extend the scope of this effectiveness by showing that visual robot manipulation can significantly benefit from large-scale video generative pre-training. We introduce GR-1, a GPT-style model designed for multi-task language-conditioned visual robot manipulation. GR-1 takes as inputs a language instruction, a sequence of observation images, and a sequence of robot states. It predicts robot actions as well as future images in an end-to-end manner. Thanks to a flexible design, GR-1 can be seamlessly finetuned on robot data after pre-trained on a large-scale video dataset. We perform extensive experiments on the challenging CALVIN benchmark and a real robot. On CALVIN benchmark, our method outperforms state-of-the-art baseline methods and improves the success rate from 88.9% to 94.9%. In the setting of zero-shot unseen scene generalization, GR-1 improves the success rate from 53.3% to 85.4%. In real robot experiments, GR-1 also outperforms baseline methods and shows strong potentials in generalization to unseen scenes and objects. We provide inaugural evidence that a unified GPT-style transformer, augmented with large-scale video generative pre-training, exhibits remarkable generalization to multi-task visual robot manipulation. Project page: https://GR1-Manipulation.github.io

Popular machine learning approaches forgo second-order information due to the difficulty of computing curvature in high dimensions. We present FOSI, a novel meta-algorithm that improves the performance of any base first-order optimizer by efficiently incorporating second-order information during the optimization process. In each iteration, FOSI implicitly splits the function into two quadratic functions defined on orthogonal subspaces, then uses a second-order method to minimize the first, and the base optimizer to minimize the other. We formally analyze FOSI's convergence and the conditions under which it improves a base optimizer. Our empirical evaluation demonstrates that FOSI improves the convergence rate and optimization time of first-order methods such as Heavy-Ball and Adam, and outperforms second-order methods (K-FAC and L-BFGS).

Recent advances in generative diffusion models have enabled text-controlled synthesis of realistic and diverse images with impressive quality. Despite these remarkable advances, the application of text-to-image generative models in computer vision for standard visual recognition tasks remains limited. The current de facto approach for these tasks is to design model architectures and loss functions that are tailored to the task at hand. In this paper, we develop a unified language interface for computer vision tasks that abstracts away task specific design choices and enables task execution by following natural language instructions. Our approach involves casting multiple computer vision tasks as text-to-image generation problems. Here, the text represents an instruction describing the task, and the resulting image is a visually-encoded task output. To train our model, we pool commonly-used computer vision datasets covering a range of tasks, including segmentation, object detection, depth estimation, and classification. We then use a large language model to paraphrase prompt templates that convey the specific tasks to be conducted on each image, and through this process, we create a multi-modal and multi-task training dataset comprising input and output images along with annotated instructions. Following the InstructPix2Pix architecture, we apply instruction-tuning to a text-to-image diffusion model using our constructed dataset, steering its functionality from a generative model to an instruction-guided multi-task vision learner. Experiments demonstrate that our model, dubbed InstructCV, performs competitively compared to other generalist and task-specific vision models. Moreover, it exhibits compelling generalization capabilities to unseen data, categories, and user instructions.