ICLR 2024 Papers

Building recommendation systems via federated learning (FL) is a new emerging challenge for next-generation Internet service. Existing FL models share item embedding across clients while keeping the user embedding private and local on the client side. However, identical item embedding cannot capture users' individual differences in perceiving the same item and may lead to poor personalization. Moreover, dense item embedding in FL results in expensive communication costs and latency. To address these challenges, we propose Federated Recommendation withAdditive Personalization (FedRAP), which learns a global view of items via FL and a personalized view locally on each user. FedRAP encourages a sparse global view to save FL's communication cost and enforces the two views to be complementary via two regularizers. We propose an effective curriculum to learn the local and global views progressively with increasing regularization weights. To produce recommendations for a user, FedRAP adds the two views together to obtain a personalized item embedding. FedRAP achieves the best performance in FL setting on multiple benchmarks. It outperforms recent federated recommendation methods and several ablation study baselines. Our code is available at https://github.com/mtics/FedRAP.

Protein design, a grand challenge of the day, involves optimization on a fitness landscape, and leading methods adopt a model-based approach where a model is trained on a training set (protein sequences and fitness) and proposes candidates to explore next. These methods are challenged by sparsity of high-fitness samples in the training set, a problem that has been in the literature. A less recognized but equally important problem stems from the distribution of training samples in the design space: leading methods are not designed for scenarios where the desired optimum is in a region that is not only poorly represented in training data, but also relatively far from the highly represented low-fitness regions. We show that this problem of “separation” in the design space is a significant bottleneck in existing model-based optimization tools and propose a new approach that uses a novel VAE as its search model to overcome the problem. We demonstrate its advantage over prior methods in robustly finding improved samples, regardless of the imbalance and separation between low- and high-fitness samples. Our comprehensive benchmark on real and semi-synthetic protein datasets as well as solution design for physics-informed neural networks, showcases the generality of our approach in discrete and continuous design spaces. Our implementation is available at https://github.com/sabagh1994/PGVAE.

Normalization layers are one of the key building blocks for deep neural networks. Several theoretical studies have shown that batch normalization improves the signal propagation, by avoiding the representations from becoming collinear across the layers. However, results on mean-field theory of batch normalization also conclude that this benefit comes at the expense of exploding gradients in depth. Motivated by these two aspects of batch normalization, in this study we pose the following question: *Can a batch-normalized network keep the optimal signal propagation properties, but avoid exploding gradients?* We answer this question in the affirmative by giving a particular construction of an *MLP with linear activations* and batch-normalization that provably has *bounded gradients* at any depth. Based on Weingarten calculus, we develop a rigorous and non-asymptotic theory for this constructed MLP that gives a precise characterization of forward signal propagation, while proving that gradients remain bounded for linearly independent input samples, which holds in most practical settings. Inspired by our theory, we also design an activation shaping scheme that empirically achieves the same properties for non-linear activations.

Discovering mutations enhancing protein-protein interactions (PPIs) is critical for advancing biomedical research and developing improved therapeutics. While machine learning approaches have substantially advanced the field, they often struggle to generalize beyond training data in practical scenarios. The contributions of this work are three-fold. First, we construct PPIRef, the largest and non-redundant dataset of 3D protein-protein interactions, enabling effective large-scale learning. Second, we leverage the PPIRef dataset to pre-train PPIformer, a new SE(3)-equivariant model generalizing across diverse protein-binder variants. We fine-tune PPIformer to predict effects of mutations on protein-protein interactions via a thermodynamically motivated adjustment of the pre-training loss function. Finally, we demonstrate the enhanced generalization of our new PPIformer approach by outperforming other state-of-the-art methods on new, non-leaking splits of standard labeled PPI mutational data and independent case studies optimizing a human antibody against SARS-CoV-2 and increasing the thrombolytic activity of staphylokinase.

Improving the alignment of language models with human preferences remains an active research challenge. Previous approaches have primarily utilized online Reinforcement Learning from Human Feedback (RLHF). Recently, offline methods such as Sequence Likelihood Calibration (SLiC) and Direct Preference Optimization (DPO) have emerged as attractive alternatives, offering improvements in stability and scalability while maintaining competitive performance. SLiC refines its loss function using sequence pairs sampled from a supervised fine-tuned (SFT) policy, while DPO directly optimizes language models based on preference data, foregoing the need for a separate reward model. However, the maximum likelihood estimator (MLE) of the target optimal policy requires labeled preference pairs sampled from that policy. The absence of a reward model in DPO constrains its ability to sample preference pairs from the optimal policy. Meanwhile, SLiC can only sample preference pairs from the SFT policy. To address these limitations, we introduce a novel approach called Statistical Rejection Sampling Optimization (RSO) designed to source preference data from the target optimal policy using rejection sampling, enabling a more accurate estimation of the optimal policy. We also propose a unified framework that enhances the loss functions used in both SLiC and DPO from a preference modeling standpoint. Through extensive experiments across diverse tasks, we demonstrate that RSO consistently outperforms both SLiC and DPO as evaluated by both Large Language Models (LLMs) and human raters.

In human-written articles, we often leverage the subtleties of text style, such as bold and italics, to guide the attention of readers. These textual emphases are vital for the readers to grasp the conveyed information. When interacting with large language models (LLMs), we have a similar need -- steering the model to pay closer attention to user-specified information, e.g., an instruction. Existing methods, however, are constrained to process plain text and do not support such a mechanism. This motivates us to introduce PASTA -- Post-hoc Attention STeering Approach, a method that allows LLMs to read text with user-specified emphasis marks. To this end, PASTA identifies a small subset of attention heads and applies precise attention reweighting on them, directing the model attention to user-specified parts. Like prompting, PASTA is applied at inference time and does not require changing any model parameters. Experiments demonstrate that PASTA can substantially enhance an LLM's ability to follow user instructions or integrate new knowledge from user inputs, leading to a significant performance improvement on a variety of tasks, e.g., an average accuracy improvement of 22\% for LLAMA-7B. Our code is publicly available at https://github.com/QingruZhang/PASTA .

Privacy amplification exploits randomness in data selection to provide tighter differential privacy (DP) guarantees. This analysis is key to DP-SGD's success in machine learning (ML), but, is not readily applicable to the newer state-of-the-art (SOTA) algorithms. This is because these algorithms, known as DP-FTRL, use the matrix mechanism to add correlated noise instead of independent noise as in DP-SGD. In this paper, we propose "MMCC'' (matrix mechanism conditional composition), the first algorithm to analyze privacy amplification via sampling for any generic matrix mechanism. MMCC is nearly tight in that it approaches a lower bound as $\epsilon\to0$. To analyze correlated outputs in MMCC, we prove that they can be analyzed as if they were independent, by conditioning them on prior outputs. Our "conditional composition theorem'' has broad utility: we use it to show that the noise added to binary-tree-DP-FTRL can asymptotically match the noise added to DP-SGD with amplification. Our algorithm also has practical empirical utility. We show that amplification leads to significant improvement in the privacy/utility trade-offs for DP-FTRL style algorithms for standard benchmark tasks.

Out-of-distribution (OOD) detection aims at identifying samples from unknown classes, playing a crucial role in trustworthy models against errors on unexpected inputs. Extensive research has been dedicated to exploring OOD detection in the vision modality. {Vision-language models (VLMs) can leverage both textual and visual information for various multi-modal applications, whereas few OOD detection methods take into account information from the text modality. In this paper, we propose a novel post hoc OOD detection method, called NegLabel, which takes a vast number of negative labels from extensive corpus databases. We design a novel scheme for the OOD score collaborated with negative labels. Theoretical analysis helps to understand the mechanism of negative labels. Extensive experiments demonstrate that our method NegLabel achieves state-of-the-art performance on various OOD detection benchmarks and generalizes well on multiple VLM architectures. Furthermore, our method NegLabel exhibits remarkable robustness against diverse domain shifts. The codes are available at https://github.com/tmlr-group/NegLabel.

Supervised Fine-Tuning (SFT) on response demonstrations combined with Reinforcement Learning from Human Feedback (RLHF) constitutes a powerful paradigm for aligning LLM-based AI agents. However, a significant limitation of such an approach is its dependency on high-quality human annotations, making its application to intricate tasks challenging due to difficulties in obtaining consistent response demonstrations and in-distribution response preferences. This paper presents a novel approach, namely SALMON, to align base language models with minimal human supervision, using only a small set of human-defined principles, yet achieving superior performance. Central to our approach is an instructable reward model. Trained on synthetic preference data, this model can generate reward scores based on arbitrary human-defined principles. By merely adjusting these principles during the RL training phase, we gain full control over the preferences with the instructable reward model, subsequently influencing the behavior of the RL-trained policy models, and reducing the reliance on the collection of online human preferences. Applying our method to the LLaMA-2-70b base language model, we developed an AI assistant named Dromedary-2. With only 6 exemplars for in-context learning and 31 human-defined principles, Dromedary-2 significantly surpasses the performance of several state-of-the-art AI systems, including LLaMA-2-Chat-70b, on various benchmark datasets. We have open-sourced the code and model weights to encourage further research into aligning LLM-based AI agents with enhanced supervision efficiency, improved controllability, and scalable oversight.

Integral reinforcement learning (IntRL) demands the precise computation of the utility function's integral at its policy evaluation (PEV) stage. This is achieved through quadrature rules, which are weighted sums of utility functions evaluated from state samples obtained in discrete time. Our research reveals a critical yet underexplored phenomenon: the choice of the computational method -- in this case, the quadrature rule -- can significantly impact control performance. This impact is traced back to the fact that computational errors introduced in the PEV stage can affect the policy iteration's convergence behavior, which in turn affects the learned controller. To elucidate how computation impacts control, we draw a parallel between IntRL's policy iteration and Newton's method applied to the Hamilton-Jacobi-Bellman equation. In this light, computational error in PEV manifests as an extra error term in each iteration of Newton's method, with its upper bound proportional to the computational error. Further, we demonstrate that when the utility function resides in a reproducing kernel Hilbert space (RKHS), the optimal quadrature is achievable by employing Bayesian quadrature with the RKHS-inducing kernel function. We prove that the local convergence rates for IntRL using the trapezoidal rule and Bayesian quadrature with a Matérn kernel to be $O(N^{-2})$ and $O(N^{-b})$, where $N$ is the number of evenly-spaced samples and $b$ is the Matérn kernel's smoothness parameter. These theoretical findings are finally validated by two canonical control tasks.

This paper presents a new approach and algorithm for solving a class of constrained Bi-Level Optimization (BLO) problems in which the lower-level problem involves constraints coupling both upper-level and lower-level variables. Such problems have recently gained significant attention due to their broad applicability in machine learning. However, conventional gradient-based methods unavoidably rely on computationally intensive calculations related to the Hessian matrix. To address this challenge, we devise a smooth proximal Lagrangian value function to handle the constrained lower-level problem. Utilizing this construct, we introduce a single-level reformulation for constrained BLOs that transforms the original BLO problem into an equivalent optimization problem with smooth constraints. Enabled by this reformulation, we develop a Hessian-free gradient-based algorithm—termed proximal Lagrangian Value function-based Hessian-free Bi-level Algorithm (LV-HBA)—that is straightforward to implement in a single loop manner. Consequently, LV-HBA is especially well-suited for machine learning applications. Furthermore, we offer non-asymptotic convergence analysis for LV-HBA, eliminating the need for traditional strong convexity assumptions for the lower-level problem while also being capable of accommodating non-singleton scenarios. Empirical results substantiate the algorithm's superior practical performance.

Mixture models are traditionally represented and learned by adding several distributions as components. Allowing mixtures to subtract probability mass or density can drastically reduce the number of components needed to model complex distributions. However, learning such subtractive mixtures while ensuring they still encode a non-negative function is challenging. We investigate how to learn and perform inference on deep subtractive mixtures by squaring them. We do this in the framework of probabilistic circuits, which enable us to represent tensorized mixtures and generalize several other subtractive models. We theoretically prove that the class of squared circuits allowing subtractions can be exponentially more expressive than traditional additive mixtures; and, we empirically show this increased expressiveness on a series of real-world distribution estimation tasks.

Language Models (LMs) have greatly influenced diverse domains. However, their inherent limitation in comprehending 3D molecular structures has considerably constrained their potential in the biomolecular domain. To bridge this gap, we focus on 3D molecule-text interpretation, and propose 3D-MoLM: 3D-Molecular Language Modeling. Specifically, 3D-MoLM enables an LM to interpret and analyze 3D molecules by equipping the LM with a 3D molecular encoder. This integration is achieved by a 3D molecule-text projector, bridging the 3D molecular encoder’s representation space and the LM’s input space. Moreover, to enhance 3DMoLM’s ability of cross-modal molecular understanding and instruction following, we meticulously curated a 3D molecule-centric instruction tuning dataset – 3D-MoIT. Through 3D molecule-text alignment and 3D molecule-centric instruction tuning, 3D-MoLM establishes an integration of 3D molecular encoder and LM. It significantly surpasses existing baselines on downstream tasks, including moleculetext retrieval, molecule captioning, and more challenging open-text molecular QA tasks, especially focusing on 3D-dependent properties. We will release our codes and datasets at https://github.com/lsh0520/3D-MoLM.

Differentially private learning algorithms inject noise into the learning process. While the most common private learning algorithm, DP-SGD, adds independent Gaussian noise in each iteration, recent work on matrix factorization mechanisms has shown empirically that introducing correlations in the noise can greatly improve their utility. We characterize the asymptotic learning utility for any choice of the correlation function, giving precise analytical bounds for linear regression and as the solution to a convex program for general convex functions. We show, using these bounds, how correlated noise provably improves upon vanilla DP-SGD as a function of problem parameters such as the effective dimension and condition number. Moreover, our analytical expression for the near-optimal correlation function circumvents the cubic complexity of the semi-definite program used to optimize the noise correlation matrix in previous work. We validate these theoretical results with experiments on private deep learning. Our work matches or outperforms prior work while being efficient both in terms of computation and memory.

This paper rigorously shows how over-parameterization dramatically changes the convergence behaviors of gradient descent (GD) for the matrix sensing problem, where the goal is to recover an unknown low-rank ground-truth matrix from near-isotropic linear measurements. First, we consider the symmetric setting with the symmetric parameterization where $M^* \in \mathbb{R}^{n \times n}$ is a positive semi-definite unknown matrix of rank $r \ll n$, and one uses a symmetric parameterization $XX^\top$ to learn $M^*$. Here $X \in \mathbb{R}^{n \times k}$ with $k > r$ is the factor matrix. We give a novel $\Omega\left(1/T^2\right)$ lower bound of randomly initialized GD for the over-parameterized case ($k >r$) where $T$ is the number of iterations. This is in stark contrast to the exact-parameterization scenario ($k=r$) where the convergence rate is $\exp\left(-\Omega\left(T\right)\right)$. Next, we study asymmetric setting where $M^* \in \mathbb{R}^{n_1 \times n_2}$ is the unknown matrix of rank $r \ll \min\{n_1,n_2\}$, and one uses an asymmetric parameterization $FG^\top$ to learn $M^*$ where $F \in \mathbb{R}^{n_1 \times k}$ and $G \in \mathbb{R}^{n_2 \times k}$. We give the first global exact convergence result of randomly initialized GD for the exact-parameterization case ($k=r$) with an $\exp\left(-\Omega\left(T\right)\right)$ rate. Furthermore, we give the first global exact convergence result for the over-parameterization case ($k>r$) with an $\exp\left(-\Omega\left(\alpha^2 T\right)\right)$ rate where $\alpha$ is the initialization scale. This linear convergence result in the over-parameterization case is especially significant because one can apply the asymmetric parameterization to the symmetric setting to speed up from $\Omega\left(1/T^2\right)$ to linear convergence. Therefore, we identify a surprising phenomenon: asymmetric parameterization can exponentially speed up convergence. Equally surprising is our analysis that highlights the importance of imbalance between $F$ and $G$. This is in sharp contrast to prior works which emphasize balance. We further give an example showing the dependency on $\alpha$ in the convergence rate is unavoidable in the worst case. On the other hand, we propose a novel method that only modifies one step of GD and obtains a convergence rate independent of $\alpha$, recovering the rate in the exact-parameterization case. We provide empirical studies to verify our theoretical findings.

Diffusion models have demonstrated impressive generative capabilities, but their exposure bias problem, described as the input mismatch between training and sampling, lacks in-depth exploration. In this paper, we investigate the exposure bias problem in diffusion models by first analytically modelling the sampling distribution, based on which we then attribute the prediction error at each sampling step as the root cause of the exposure bias issue. Furthermore, we discuss potential solutions to this issue and propose an intuitive metric for it. Along with the elucidation of exposure bias, we propose a simple, yet effective, training-free method called Epsilon Scaling to alleviate the exposure bias. We show that Epsilon Scaling explicitly moves the sampling trajectory closer to the vector field learned in the training phase by scaling down the network output, mitigating the input mismatch between training and sampling. Experiments on various diffusion frameworks (ADM, DDIM, EDM, LDM, DiT, PFGM++) verify the effectiveness of our method. Remarkably, our ADM-ES, as a state-of-the-art stochastic sampler, obtains 2.17 FID on CIFAR-10 under 100-step unconditional generation. The code is at https://github.com/forever208/ADM-ES

Recent developments in offline reinforcement learning have uncovered the immense potential of diffusion modeling, which excels at representing heterogeneous behavior policies. However, sampling from diffusion policies is considerably slow because it necessitates tens to hundreds of iterative inference steps for one action. To address this issue, we propose to extract an efficient deterministic inference policy from critic models and pretrained diffusion behavior models, leveraging the latter to directly regularize the policy gradient with the behavior distribution’s score function during optimization. Our method enjoys powerful generative capabilities of diffusion modeling while completely circumventing the computationally intensive and time-consuming diffusion sampling scheme, both during training and evaluation. Extensive results on D4RL tasks show that our method boosts action sampling speed by more than 25 times compared with various leading diffusion-based methods in locomotion tasks, while still maintaining state-of-the-art performance.

Advances in machine learning are closely tied to the creation of datasets. While data documentation is widely recognized as essential to the reliability, reproducibility, and transparency of ML, we lack a systematic empirical understanding of current dataset documentation practices. To shed light on this question, here we take Hugging Face - one of the largest platforms for sharing and collaborating on ML models and datasets - as a prominent case study. By analyzing all 7,433 dataset documentation on Hugging Face, our investigation provides an overview of the Hugging Face dataset ecosystem and insights into dataset documentation practices, yielding 5 main findings: (1) The dataset card completion rate shows marked heterogeneity correlated with dataset popularity: While 86.0\% of the top 100 downloaded dataset cards fill out all sections suggested by Hugging Face community, only 7.9\% of dataset cards with no downloads complete all these sections. (2) A granular examination of each section within the dataset card reveals that the practitioners seem to prioritize Dataset Description and Dataset Structure sections, accounting for 36.2\% and 33.6\% of the total card length, respectively, for the most downloaded datasets. In contrast, the Considerations for Using the Data section receives the lowest proportion of content, accounting for just 2.1\% of the text. (3) By analyzing the subsections within each section and utilizing topic modeling to identify key topics, we uncover what is discussed in each section, and underscore significant themes encompassing both technical and social impacts, as well as limitations within the Considerations for Using the Data section. (4) Our findings also highlight the need for improved accessibility and reproducibility of datasets in the Usage sections. (5) In addition, our human annotation evaluation emphasizes the pivotal role of comprehensive dataset content in shaping individuals' perceptions of a dataset card's overall quality. Overall, our study offers a unique perspective on analyzing dataset documentation through large-scale data science analysis and underlines the need for more thorough dataset documentation in machine learning research.

Diffusion models have attracted significant attention due to the remarkable ability to create content and generate data for tasks like image classification. However, the usage of diffusion models to generate the high-quality object detection data remains an underexplored area, where not only image-level perceptual quality but also geometric conditions such as bounding boxes and camera views are essential. Previous studies have utilized either copy-paste synthesis or layout-to-image (L2I) generation with specifically designed modules to encode the semantic layouts. In this paper, we propose the GeoDiffusion, a simple framework that can flexibly translate various geometric conditions into text prompts and empower pre-trained text-to-image (T2I) diffusion models for high-quality detection data generation. Unlike previous L2I methods, our GeoDiffusion is able to encode not only the bounding boxes but also extra geometric conditions such as camera views in self-driving scenes. Extensive experiments demonstrate GeoDiffusion outperforms previous L2I methods while maintaining 4x training time faster. To the best of our knowledge, this is the first work to adopt diffusion models for layout-to-image generation with geometric conditions and demonstrate that L2I-generated images can be beneficial for improving the performance of object detectors.