ICML 2024 Papers

Recent research has made significant progress in designing fusion modules for audio-visual speech separation. However, they predominantly focus on multi-modal fusion at a single temporal scale of auditory and visual features without employing selective attention mechanisms, which is in sharp contrast with the brain. To address this, We propose a novel model called intra- and inter-attention network (IIANet), which leverages the attention mechanism for efficient audio-visual feature fusion. IIANet consists of two types of attention blocks: intra-attention (IntraA) and inter-attention (InterA) blocks, where the InterA blocks are distributed at the top, middle and bottom of IIANet. Heavily inspired by the way how human brain selectively focuses on relevant content at various temporal scales, these blocks maintain the ability to learn modality-specific features and enable the extraction of different semantics from audio-visual features. Comprehensive experiments on three standard audio-visual separation benchmarks (LRS2, LRS3, and VoxCeleb2) demonstrate the effectiveness of IIANet, outperforming previous state-of-the-art methods while maintaining comparable inference time. In particular, the fast version of IIANet (IIANet-fast) has only 7% of CTCNet’s MACs and is 40% faster than CTCNet on CPUs while achieving better separation quality, showing the great potential of attention mechanism for efficient and effective multimodal fusion.

Maximum Inner Product Search (MIPS) is a ubiquitous task in machine learning applications. Given a query vector and $n$ other vectors in $d$ dimensions, the MIPS problem is to find the atom that has the highest inner product with the query vector. Existing MIPS algorithms scale at least as $O(\sqrt{d})$ with respect to $d$, which becomes computationally prohibitive in high-dimensional settings. In this work, we present BanditMIPS, a novel randomized algorithm that provably improves the state-of-the-art complexity from $O(\sqrt{d})$ to $O(1)$ with respect to $d$. We validate the scaling of BanditMIPS and demonstrate that BanditMIPS outperforms prior state-of-the-art MIPS algorithms in sample complexity, wall-clock time, and precision/speedup tradeoff across a variety of experimental settings. Furthermore, we propose a variant of our algorithm, named BanditMIPS-$\alpha$, which improves upon BanditMIPS by employing non-uniform sampling across coordinates. We also demonstrate the usefulness of BanditMIPS in problems for which MIPS is a subroutine, including Matching Pursuit and Fourier analysis. Finally, we demonstrate that BanditMIPS can be used in conjunction with preprocessing techniques to improve its complexity with respect to $n$. All of our experimental results are reproducible via a 1-line script at github.com/ThrunGroup/BanditMIPS.

Current solutions for efficiently constructing large vision-language (VL) models follow a two-step paradigm: projecting the output of pre-trained vision encoders to the input space of pre-trained language models as visual prompts; and then transferring the models to downstream VL tasks via end-to-end parameter-efficient fine-tuning (PEFT). However, this paradigm still exhibits inefficiency since it significantly increases the input length of the language models. In this paper, in contrast to integrating visual prompts into inputs, we regard visual prompts as additional knowledge that facilitates language models in addressing tasks associated with visual information. Motivated by the finding that Feed-Forward Network (FFN) of language models acts as "key-value memory", we introduce a novel approach termed memory-space visual prompting (MemVP), wherein visual prompts are concatenated with the weights of FFN for visual knowledge injection. Experimental results across various VL tasks and language models reveal that MemVP significantly reduces the training time and inference latency of the finetuned VL models and surpasses the performance of previous PEFT methods.

With the advancement of neural networks, diverse methods for neural Granger causality have emerged, which demonstrate proficiency in handling complex data, and nonlinear relationships. However, the existing framework of neural Granger causality has several limitations. It requires the construction of separate predictive models for each target variable, and the relationship depends on the sparsity on the weights of the first layer, resulting in challenges in effectively modeling complex relationships between variables as well as unsatisfied estimation accuracy of Granger causality. Moreover, most of them cannot grasp full-time Granger causality. To address these drawbacks, we propose a **J**acobian **R**egularizer-based **N**eural **G**ranger **C**ausality (**JRNGC**) approach, a straightforward yet highly effective method for learning multivariate summary Granger causality and full-time Granger causality by constructing a single model for all target variables. Specifically, our method eliminates the sparsity constraints of weights by leveraging an input-output Jacobian matrix regularizer, which can be subsequently represented as the weighted causal matrix in the post-hoc analysis. Extensive experiments show that our proposed approach achieves competitive performance with the state-of-the-art methods for learning summary Granger causality and full-time Granger causality while maintaining lower model complexity and high scalability.

This paper introduces Bespoke Non-Stationary (BNS) Solvers, a solver distillation approach to improve sample efficiency of Diffusion and Flow models. BNS solvers are based on a family of non-stationary solvers that provably subsumes existing numerical ODE solvers and consequently demonstrate considerable improvement in sample approximation (PSNR) over these baselines. Compared to model distillation, BNS solvers benefit from a tiny parameter space ($<$200 parameters), fast optimization (two orders of magnitude faster), maintain diversity of samples, and in contrast to previous solver distillation approaches nearly close the gap from standard distillation methods such as Progressive Distillation in the low-medium NFE regime. For example, BNS solver achieves 45 PSNR / 1.76 FID using 16 NFE in class-conditional ImageNet-64. We experimented with BNS solvers for conditional image generation, text-to-image generation, and text-2-audio generation showing significant improvement in sample approximation (PSNR) in all.

Predicting the future trajectory of surrounding objects is inherently uncertain and vital in the safe and reliable planning of autonomous systems such as in self-driving cars. Although trajectory prediction models have become increasingly sophisticated in dealing with the complexities of spatiotemporal data, the evaluation methods used to assess these models have not kept pace. "Minimum of N" is a common family of metrics used to assess the rich outputs of such models. We critically examine the Minimum of N within the proper scoring rules framework to show that it is not strictly proper and demonstrate how that could lead to a misleading assessment of multimodal trajectory predictions. As an alternative, we propose using Energy Score-based evaluation measures, leveraging their proven propriety for a more reliable evaluation of trajectory distribution predictions.

Textural Inversion, a prompt learning method, learns a singular text embedding for a new "word" to represent image style and appearance, allowing it to be integrated into natural language sentences to generate novel synthesised images. However, identifying multiple unknown object-level concepts within one scene remains a complex challenge. While recent methods have resorted to cropping or masking individual images to learn multiple concepts, these techniques often require prior knowledge of new concepts and are labour-intensive. To address this challenge, we introduce *Multi-Concept Prompt Learning (MCPL)*, where multiple unknown "words" are simultaneously learned from a single sentence-image pair, without any imagery annotations. To enhance the accuracy of word-concept correlation and refine attention mask boundaries, we propose three regularisation techniques: *Attention Masking*, *Prompts Contrastive Loss*, and *Bind Adjective*. Extensive quantitative comparisons with both real-world categories and biomedical images demonstrate that our method can learn new semantically disentangled concepts. Our approach emphasises learning solely from textual embeddings, using less than 10% of the storage space compared to others. The project page, code, and data are available at [https://astrazeneca.github.io/mcpl.github.io](https://astrazeneca.github.io/mcpl.github.io).

Given the black box nature of machine learning models, a plethora of explainability methods have been developed to decipher the factors behind individual decisions. In this paper, we introduce a novel problem of black box (probabilistic) explanation certification. We ask the question: Given a black box model with only query access, an explanation for an example and a quality metric (viz. fidelity, stability), can we find the largest hypercube (i.e., $\ell_{\infty}$ ball) centered at the example such that when the explanation is applied to all examples within the hypercube, (with high probability) a quality criterion is met (viz. fidelity greater than some value)? Being able to efficiently find such a *trust region* has multiple benefits: i) insight into model behavior in a *region*, with a *guarantee*; ii) ascertained *stability* of the explanation; iii) *explanation reuse*, which can save time, energy and money by not having to find explanations for every example; and iv) a possible *meta-metric* to compare explanation methods. Our contributions include formalizing this problem, proposing solutions, providing theoretical guarantees for these solutions that are computable, and experimentally showing their efficacy on synthetic and real data.

Interpretable graph neural networks (XGNNs ) are widely adopted in various scientific applications involving graph-structured data. Existing XGNNs predominantly adopt the attention-based mechanism to learn edge or node importance for extracting and making predictions with the interpretable subgraph. However, the representational properties and limitations of these methods remain inadequately explored. In this work, we present a theoretical framework that formulates interpretable subgraph learning with the multilinear extension of the subgraph distribution, coined as subgraph multilinear extension (SubMT). Extracting the desired interpretable subgraph requires an accurate approximation of SubMT, yet we find that the existing XGNNs can have a huge gap in fitting SubMT. Consequently, the SubMT approximation failure will lead to the degenerated interpretability of the extracted subgraphs. To mitigate the issue, we design a new XGNN architecture called Graph Multilinear neT (GMT), which is provably more powerful in approximating SubMT. We empirically validate our theoretical findings on a number of graph classification benchmarks. The results demonstrate that GMT outperforms the state-of-the-art up to 10% in terms of both interpretability and generalizability across 12 regular and geometric graph benchmarks.

The objective of drug discovery is to identify chemical compounds that possess specific pharmaceutical properties toward a binding target. Existing large language models (LLMS) can achieve high token matching scores in terms of likelihood for molecule generation. However, relying solely on LLM decoding often results in the generation of molecules that are either invalid due to a single misused token, or suboptimal due to unbalanced exploration and exploitation as a consequence of the LLM’s prior experience. Here we propose ERP, Entropy-Reinforced Planning for Transformer Decoding, which employs an entropy-reinforced planning algorithm to enhance the Transformer decoding process and strike a balance between exploitation and exploration. ERP aims to achieve improvements in multiple properties compared to direct sampling from the Transformer. We evaluated ERP on the SARS-CoV-2 virus (3CLPro) and human cancer cell target protein (RTCB) benchmarks and demonstrated that, in both benchmarks, ERP consistently outperforms the current state-of-the-art algorithm by 1-5 percent, and baselines by 5-10 percent, respectively. Moreover, such improvement is robust across Transformer models trained with different objectives. Finally, to further illustrate the capabilities of ERP, we tested our algorithm on three code generation benchmarks and outperformed the current state-of-the-art approach as well. Our code is publicly available at: https://github.com/xuefeng-cs/ERP.

As artificial intelligence (AI) / machine learning (ML) gain widespread adoption, practitioners are increasingly seeking means to quantify and control the risk these systems incur. This challenge is especially salient when such systems have autonomy to collect their own data, such as in black-box optimization and active learning, where their actions induce sequential feedback-loop shifts in the data distribution. Conformal prediction is a promising approach to uncertainty and risk quantification, but prior variants' validity guarantees have assumed some form of ``quasi-exchangeability'' on the data distribution, thereby excluding many types of sequential shifts. In this paper we prove that conformal prediction can theoretically be extended to *any* joint data distribution, not just exchangeable or quasi-exchangeable ones. Although the most general case is exceedingly impractical to compute, for concrete practical applications we outline a procedure for deriving specific conformal algorithms for any data distribution, and we use this procedure to derive tractable algorithms for a series of AI/ML-agent-induced covariate shifts. We evaluate the proposed algorithms empirically on synthetic black-box optimization and active learning tasks.

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 Vision 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.

In this work, we introduce **Libra**, a prototype model with a decoupled vision system on a large language model (LLM). The decoupled vision system decouples inner-modal modeling and cross-modal interaction, yielding unique visual information modeling and effective cross-modal comprehension. Libra is trained through discrete auto-regressive modeling on both vision and language inputs. Specifically, we incorporate a routed visual expert with a cross-modal bridge module into a pretrained LLM to route the vision and language flows during attention computing to enable different attention patterns in inner-modal modeling and cross-modal interaction scenarios. Experimental results demonstrate that the dedicated design of Libra achieves a strong MLLM baseline that rivals existing works in the image-to-text scenario with merely 50 million training data, providing a new perspective for future multimodal foundation models. Code is available at https://github.com/YifanXu74/Libra.

Collective action in machine learning is the study of the control that a coordinated group can have over machine learning algorithms. While previous research has concentrated on assessing the impact of collectives against Bayes (sub-)optimal classifiers, this perspective is limited in that it does not account for the choice of learning algorithm. Since classifiers seldom behave like Bayes classifiers and are influenced by the choice of learning algorithms along with their inherent biases, in this work we initiate the study of how the choice of the learning algorithm plays a role in the success of a collective in practical settings. Specifically, we focus on distributionally robust optimization (DRO), popular for improving a worst group error, and on the ubiquitous stochastic gradient descent (SGD), due to its inductive bias for "simpler" functions. Our empirical results, supported by a theoretical foundation, show that the effective size and success of the collective are highly dependent on properties of the learning algorithm. This highlights the necessity of taking the learning algorithm into account when studying the impact of collective action in machine learning.

Dense linear layers are the dominant computational bottleneck in foundation models. Identifying more efficient alternatives to dense matrices has enormous potential for building more compute-efficient models, as exemplified by the success of convolutional networks in the image domain. In this work, we systematically explore structured matrices as replacements for dense matrices. We show that different structures often require drastically different initialization scales and learning rates, which are crucial to performance, especially as models scale. Using insights from the Maximal Update Parameterization, we determine the optimal scaling for initialization and learning rates of these unconventional layers. Finally, we measure the scaling laws of different structures to compare how quickly their performance improves with compute. We propose a novel matrix family containing Monarch matrices, the Block Tensor-Train (BTT), which we show performs better than dense matrices for the same compute on multiple tasks. On CIFAR-10/100 with augmentation, BTT achieves exponentially lower training loss than dense when training MLPs and ViTs. BTT matches dense ViT-S/32 performance on ImageNet-1k with 3.8 times less compute and is more efficient than dense for training small GPT-2 language models.

Language models influence the external world: they query APIs that read and write to web pages, generate content that shapes human behavior, and run system commands as autonomous agents. These interactions form feedback loops: LLM outputs affect the world, which in turn affect subsequent LLM outputs. In this work, we show that feedback loops can cause in-context reward hacking (ICRH), where the LLM at test-time optimizes a (potentially implicit) objective but creates negative side effects in the process. For example, consider an LLM agent deployed to increase Twitter engagement; the LLM may retrieve its previous tweets into the context window and make them more controversial, increasing engagement but also toxicity. We identify and study two processes that lead to ICRH: output-refinement and policy-refinement. For these processes, evaluations on static datasets are insufficient---they miss the feedback effects and thus cannot capture the most harmful behavior. In response, we provide three recommendations for evaluation to capture more instances of ICRH. As AI development accelerates, the effects of feedback loops will proliferate, increasing the need to understand their role in shaping LLM behavior.

Hamiltonian Monte Carlo (HMC) samples from an unnormalized density by numerically integrating Hamiltonian dynamics. Girolami & Calderhead (2011) extend HMC to Riemannian manifolds, but the resulting method faces integration instability issues for practical usage. While previous works have tackled this challenge by using more robust metric tensors than Fisher's information metric, our work focuses on designing numerically stable Hamiltonian dynamics. To do so, we start with the idea from Lu et al. (2017), which designs momentum distributions to upper-bound the particle speed. Then, we generalize this Lu et al. (2017) method to Riemannian manifolds. In our generalization, the upper bounds of velocity norm become position-dependent, which intrinsically limits step sizes used in high curvature regions and, therefore, significantly reduces numerical errors. We also derive a more tractable algorithm to sample from relativistic momentum distributions without relying on the mean-field assumption.

Recent advances in powerful pre-trained diffusion models encourage the development of methods to improve the sampling performance under well-trained diffusion models. This paper introduces Diffusion Rejection Sampling (DiffRS), which uses a rejection sampling scheme that aligns the sampling transition kernels with the true ones at each timestep. The proposed method can be viewed as a mechanism that evaluates the quality of samples at each intermediate timestep and refines them with varying effort depending on the sample. Theoretical analysis shows that DiffRS can achieve a tighter bound on sampling error compared to pre-trained models. Empirical results demonstrate the state-of-the-art performance of DiffRS on the benchmark datasets and the effectiveness of DiffRS for fast diffusion samplers and large-scale text-to-image diffusion models. Our code is available at https://github.com/aailabkaist/DiffRS.

We propose MusicRL, the first music generation system finetuned from human feedback. Appreciation of text-to-music models is particularly subjective since the concept of musicality as well as the specific intention behind a caption are user-dependent (e.g. a caption such as “upbeat workout music” can map to a retro guitar solo or a technopop beat). Not only this makes supervised training of such models challenging, but it also calls for integrating continuous human feedback in their post-deployment finetuning. MusicRL is a pretrained autoregressive [MusicLM](https://arxiv.org/abs/2301.11325) model of discrete audio tokens finetuned with reinforcement learning to maximize sequence-level rewards. We design reward functions related specifically to text-adherence and audio quality with the help from selected raters, and use those to finetune MusicLM into MusicRL-R. We deploy MusicLM to users and collect a substantial dataset comprising 300,000 pairwise preferences. Using Reinforcement Learning from Human Feedback (RLHF), we train MusicRL-U, the first text-to-music model that incorporates human feedback at scale. Human evaluations show that both MusicRL-R and MusicRL-U are preferred to the baseline. Ultimately, MusicRL-RU combines the two approaches and results in the best model according to human raters. Ablation studies shed light on the musical attributes influencing human preferences, indicating that text adherence and quality only account for a part of it. This underscores the prevalence of subjectivity in musical appreciation and calls for further involvement of human listeners in the finetuning of music generation models. Samples can be found at google-research.github.io/seanet/musiclm/rlhf/.