mtybilly/Instruct2DS huggingface dataset:
Modeling Caption Diversity in Contrastive Vision-Language Pretraining
Authors: Samuel Lavoie, Polina Kirichenko, Mark Ibrahim, Mido Assran, Andrew Gordon Wilson, Aaron Courville, Nicolas Ballas
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: There are a thousand ways to caption an image. Contrastive Language Pretraining (CLIP) on the other hand, works by mapping an image and its caption to a single vector – limiting how well CLIP-like models can represent the diverse ways to describe an image. In this work, we introduce Llip, Latent Language Image Pretraining, which models the diversity of captions that could match an image. Llip’s vision encoder outputs a set of visual features that are mixed into a final representation by conditioning on information derived from the text. We show that Llip outperforms non-contextualized baselines like CLIP and SigLIP on a variety of tasks even with large-scale encoders. Llip improves zero-shot classification by an average of 2.9% zero-shot classification benchmarks with a ViT-G/14 encoder. Specifically, Llip attains a zero-shot top-1 accuracy of 83.5% on ImageNet outperforming a similarly sized CLIP by 1.4%. We also demonstrate improvement on zero-shot retrieval on MS-COCO by 6.0%. We provide a comprehensive analysis of the components introduced by the method and demonstrate that Llip leads to richer visual representations.
Offline Inverse RL: New Solution Concepts and Provably Efficient Algorithms
Authors: Filippo Lazzati, Mirco Mutti, Alberto Maria Metelli
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: <em>Inverse reinforcement learning</em> (IRL) aims to recover the reward function of an <em>expert</em> agent from demonstrations of behavior. It is well-known that the IRL problem is fundamentally ill-posed, i.e., many reward functions can explain the demonstrations. For this reason, IRL has been recently reframed in terms of estimating the <em>feasible reward set</em> (Metelli et al., 2021), thus, postponing the selection of a single reward. However, so far, the available formulations and algorithmic solutions have been proposed and analyzed mainly for the <em>online</em> setting, where the learner can interact with the environment and query the expert at will. This is clearly unrealistic in most practical applications, where the availability of an <em>offline</em> dataset is a much more common scenario. In this paper, we introduce a novel notion of feasible reward set capturing the opportunities and limitations of the offline setting and we analyze the complexity of its estimation. This requires the introduction an original learning framework that copes with the intrinsic difficulty of the setting, for which data coverage is not under control. Then, we propose two computationally and statistically efficient algorithms, IRLO and PIRLO, for addressing the problem. In particular, the latter adopts a specific form of <em>pessimism</em> to enforce the novel, desirable property of <em>inclusion monotonicity</em> of the delivered feasible set. With this work, we aim to provide a panorama of the challenges of the offline IRL problem and how they can be fruitfully addressed.
Generalized Sobolev Transport for Probability Measures on a Graph
Authors: Tam Le, Truyen Nguyen, Kenji Fukumizu
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We study the optimal transport (OT) problem for measures supported on a graph metric space. Recently, Le et al. (2022) leverage the graph structure and propose a variant of OT, namely Sobolev transport (ST), which yields a closed-form expression for a fast computation. However, ST is essentially coupled with the $L^p$ geometric structure within its definition which makes it nontrivial to utilize ST for other prior structures. In contrast, the classic OT has the flexibility to adapt to various geometric structures by modifying the underlying cost function. An important instance is the Orlicz-Wasserstein (OW) which moves beyond the $L^p$ structure by leveraging the <em>Orlicz geometric structure</em>. Comparing to the usage of standard $p$-order Wasserstein, OW remarkably helps to advance certain machine learning approaches. Nevertheless, OW brings up a new challenge on its computation due to its two-level optimization formulation. In this work, we leverage a specific class of convex functions for Orlicz structure to propose the generalized Sobolev transport (GST). GST encompasses the ST as its special case, and can be utilized for prior structures beyond the $L^p$ geometry. In connection with the OW, we show that one only needs to simply solve a univariate optimization problem to compute the GST, unlike the complex two-level optimization problem in OW. We empirically illustrate that GST is several-order faster than the OW. Moreover, we provide preliminary evidences on the advantages of GST for document classification and for several tasks in topological data analysis.
Robust Inverse Graphics via Probabilistic Inference
Authors: Tuan Anh Le, Pavel Sountsov, Matthew Douglas Hoffman, Ben Lee, Brian Patton, Rif A. Saurous
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: How do we infer a 3D scene from a single image in the presence of corruptions like rain, snow or fog? Straightforward domain randomization relies on knowing the family of corruptions ahead of time. Here, we propose a Bayesian approach—dubbed robust inverse graphics (RIG)—that relies on a strong scene prior and an uninformative uniform corruption prior, making it applicable to a wide range of corruptions. Given a single image, RIG performs posterior inference jointly over the scene and the corruption. We demonstrate this idea by training a neural radiance field (NeRF) scene prior and using a secondary NeRF to represent the corruptions over which we place an uninformative prior. RIG, trained only on clean data, outperforms depth estimators and alternative NeRF approaches that perform point estimation instead of full inference. The results hold for a number of scene prior architectures based on normalizing flows and diffusion models. For the latter, we develop reconstruction-guidance with auxiliary latents (ReGAL)—a diffusion conditioning algorithm that is applicable in the presence of auxiliary latent variables such as the corruption. RIG demonstrates how scene priors can be used beyond generation tasks.
Knowledge Graphs Can be Learned with Just Intersection Features
Authors: Duy Le, Shaochen Zhong, Zirui Liu, Shuai Xu, Vipin Chaudhary, Kaixiong Zhou, Zhaozhuo Xu
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Knowledge Graphs (KGs) are potent frameworks for knowledge representation and reasoning. Nevertheless, KGs are inherently incomplete, leaving numerous uncharted relationships and facts awaiting discovery. Deep learning methodologies have proven effective in enhancing KG completion by framing it as a link prediction task, where the goal is to discern the validity of a triple comprising a head, relation, and tail. The significance of structural information in assessing the validity of a triple within a KG is well-established. However, quantifying this structural information poses a challenge. We need to pinpoint the metric that encapsulates the structural information of a triple and smoothly incorporate this metric into the link prediction learning process. In this study, we recognize the critical importance of the intersection among the $k$-hop neighborhoods of the head, relation, and tail when determining the validity of a triple. To address this, we introduce a novel randomized algorithm designed to efficiently generate intersection features for candidate triples. Our experimental results demonstrate that a straightforward fully-connected network leveraging these intersection features can surpass the performance of established KG embedding models and even outperform graph neural network baselines. Additionally, we highlight the substantial training time efficiency gains achieved by our network trained on intersection features.
Improved Stability and Generalization Guarantees of the Decentralized SGD Algorithm
Authors: Batiste Le Bars, Aurélien Bellet, Marc Tommasi, Kevin Scaman, Giovanni Neglia
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: This paper presents a new generalization error analysis for Decentralized Stochastic Gradient Descent (D-SGD) based on algorithmic stability. The obtained results overhaul a series of recent works that suggested an increased instability due to decentralization and a detrimental impact of poorly-connected communication graphs on generalization. On the contrary, we show, for convex, strongly convex and non-convex functions, that D-SGD can always recover generalization bounds analogous to those of classical SGD, suggesting that the choice of graph does not matter. We then argue that this result is coming from a worst-case analysis, and we provide a refined optimization-dependent generalization bound for general convex functions. This new bound reveals that the choice of graph can in fact improve the worst-case bound in certain regimes, and that surprisingly, a poorly-connected graph can even be beneficial for generalization.
Run-Time Task Composition with Safety Semantics
Authors: Kevin Leahy, Makai Mann, Zachary Serlin
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Compositionality is a critical aspect of scalable system design. Here, we focus on Boolean composition of learned tasks as opposed to functional or sequential composition. Existing Boolean composition for Reinforcement Learning focuses on reaching a satisfying absorbing state in environments with discrete action spaces, but does not support composable safety (i.e., avoidance) constraints. We provide three contributions: i) introduce two distinct notions of compositional safety semantics; ii) show how to enforce either safety semantics, prove correctness, and analyze the trade-offs between the two safety notions; and iii) extend Boolean composition from discrete action spaces to continuous action spaces. We demonstrate these techniques using modified versions of value iteration in a grid world, Deep Q-Network (DQN) in a grid world with image observations, and Twin Delayed DDPG (TD3) in a continuous-observation and continuous-action Bullet physics environment
Chasing Convex Functions with Long-term Constraints
Authors: Adam Lechowicz, Nicolas Christianson, Bo Sun, Noman Bashir, Mohammad Hajiesmaili, Adam Wierman, Prashant Shenoy
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We introduce and study a family of online metric problems with long-term constraints. In these problems, an online player makes decisions $퐱_t$ in a metric space $(X,d)$ to simultaneously minimize their hitting cost $f_t(퐱_t)$ and switching cost as determined by the metric. Over the time horizon $T$, the player must satisfy a long-term demand constraint $∑_t c(퐱_t) ≥ 1$, where $c(퐱_t)$ denotes the fraction of demand satisfied at time $t$. Such problems can find a wide array of applications to online resource allocation in sustainable energy/computing systems. We devise optimal competitive and learning-augmented algorithms for the case of bounded hitting cost gradients and weighted $\ell_1$ metrics, and further show that our proposed algorithms perform well in numerical experiments.
Generalization Analysis of Deep Non-linear Matrix Completion
Authors: Antoine Ledent, Rodrigo Alves
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We provide generalization bounds for matrix completion with Schatten $p$ quasi-norm constraints, which is equivalent to deep matrix factorization with Frobenius constraints. In the uniform sampling regime, the sample complexity scales like $\widetildeOłeft( rni̊ght)$ where $n$ is the size of the matrix and $r$ is a constraint of the same order as the ground truth rank in the isotropic case. In the distribution-free setting, the bounds scale as $\widetildeOłeft(r^1-\fracp2n^1+\fracp2\g̊ht)$, which reduces to the familiar $\sqrtrn^\frac32$ for $p=1$. Furthermore, we provide an analogue of the weighted trace norm for this setting which brings the sample complexity down to $\widetildeO(nr)$ in all cases. We then present a non-linear model, Functionally Rescaled Matrix Completion (FRMC) which applies a single trainable function from $ℝ\rh̊tarrow ℝ$ to each entry of a latent matrix, and prove that this adds only negligible terms of the overall sample complexity, whilst experiments demonstrate that this simple model improvement already leads to significant gains on real data. We also provide extensions of our results to various neural architectures, thereby providing the first comprehensive uniform convergence PAC analysis of neural network matrix completion.
A Mechanistic Understanding of Alignment Algorithms: A Case Study on DPO and Toxicity
Authors: Andrew Lee, Xiaoyan Bai, Itamar Pres, Martin Wattenberg, Jonathan K. Kummerfeld, Rada Mihalcea
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: While alignment algorithms are commonly used to tune pre-trained language models towards user preferences, we lack explanations for the underlying mechanisms in which models become “aligned”, thus making it difficult to explain phenomena like jailbreaks. In this work we study a popular algorithm, direct preference optimization (DPO), and the mechanisms by which it reduces toxicity. Namely, we first study how toxicity is represented and elicited in pre-trained language models (GPT2-medium, Llama2-7b). We then apply DPO with a carefully crafted pairwise dataset to reduce toxicity. We examine how the resulting models avert toxic outputs, and find that capabilities learned from pre-training are not removed, but rather bypassed. We use this insight to demonstrate a simple method to un-align the models, reverting them back to their toxic behavior.
Stationary Latent Weight Inference for Unreliable Observations from Online Test-Time Adaptation
Authors: Jae-Hong Lee, Joon-Hyuk Chang
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: In the rapidly evolving field of online test-time adaptation (OTTA), effectively managing distribution shifts is a pivotal concern. State-of-the-art OTTA methodologies often face limitations such as an inadequate target domain information integration, leading to significant issues like catastrophic forgetting and a lack of adaptability in dynamically changing environments. In this paper, we introduce a stationary latent weight inference (SLWI) framework, a novel approach to overcome these challenges. The proposed SLWI uniquely incorporates Bayesian filtering to continually track and update the target model weights along with the source model weight in online settings, thereby ensuring that the adapted model remains responsive to ongoing changes in the target domain. The proposed framework has the peculiar property to identify and backtrack nonlinear weights that exhibit local non-stationarity, thereby mitigating error propagation, a common pitfall of previous approaches. By integrating and refining information from both source and target domains, SLWI presents a robust solution to the persistent issue of domain adaptation in OTTA, significantly improving existing methodologies. The efficacy of SLWI is demonstrated through various experimental setups, showcasing its superior performance in diverse distribution shift scenarios.
A Human-Inspired Reading Agent with Gist Memory of Very Long Contexts
Authors: Kuang-Huei Lee, Xinyun Chen, Hiroki Furuta, John Canny, Ian Fischer
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Current Large Language Models (LLMs) are not only limited to some maximum context length, but also are not able to robustly consume long inputs. To address these limitations, we propose ReadAgent, an LLM agent system that increases effective context length up to 20x in our experiments. Inspired by how humans interactively read long documents, we implement ReadAgent as a simple prompting system that uses the advanced language capabilities of LLMs to (1) decide what content to store together in a memory episode, (2) compress those memory episodes into short episodic memories called <em>gist memories</em>, and (3) take actions to look up passages in the original text if ReadAgent needs to remind itself of relevant details to complete a task. We evaluate ReadAgent against baselines using retrieval methods, using the original long contexts, and using the gist memories. These evaluations are performed on three long-document reading comprehension tasks: QuALITY, NarrativeQA, and QMSum. ReadAgent outperforms the baselines on all three tasks while extending the effective context window by 3.5-20x.
Slow and Steady Wins the Race: Maintaining Plasticity with Hare and Tortoise Networks
Authors: Hojoon Lee, Hyeonseo Cho, Hyunseung Kim, Donghu Kim, Dugki Min, Jaegul Choo, Clare Lyle
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: This study investigates the loss of generalization ability in neural networks, revisiting warm-starting experiments from Ash & Adams. Our empirical analysis reveals that common methods designed to enhance plasticity by maintaining trainability provide limited benefits to generalization. While reinitializing the network can be effective, it also risks losing valuable prior knowledge. To this end, we introduce the Hare & Tortoise, inspired by the brain’s complementary learning system. Hare & Tortoise consists of two components: the Hare network, which rapidly adapts to new information analogously to the hippocampus, and the Tortoise network, which gradually integrates knowledge akin to the neocortex. By periodically reinitializing the Hare network to the Tortoise’s weights, our method preserves plasticity while retaining general knowledge. Hare & Tortoise can effectively maintain the network’s ability to generalize, which improves advanced reinforcement learning algorithms on the Atari-100k benchmark. The code is available at https://github.com/dojeon-ai/hare-tortoise.
Fundamental Benefit of Alternating Updates in Minimax Optimization
Authors: Jaewook Lee, Hanseul Cho, Chulhee Yun
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: The Gradient Descent-Ascent (GDA) algorithm, designed to solve minimax optimization problems, takes the descent and ascent steps either simultaneously (Sim-GDA) or alternately (Alt-GDA). While Alt-GDA is commonly observed to converge faster, the performance gap between the two is not yet well understood theoretically, especially in terms of global convergence rates. To address this theory-practice gap, we present fine-grained convergence analyses of both algorithms for strongly-convex-strongly-concave and Lipschitz-gradient objectives. Our new iteration complexity upper bound of Alt-GDA is strictly smaller than the lower bound of Sim-GDA; i.e., Alt-GDA is provably faster. Moreover, we propose Alternating-Extrapolation GDA (Alex-GDA), a general algorithmic framework that subsumes Sim-GDA and Alt-GDA, for which the main idea is to alternately take gradients from extrapolations of the iterates. We show that Alex-GDA satisfies a smaller iteration complexity bound, identical to that of the Extra-gradient method, while requiring less gradient computations. We also prove that Alex-GDA enjoys linear convergence for bilinear problems, for which both Sim-GDA and Alt-GDA fail to converge at all.
DataFreeShield: Defending Adversarial Attacks without Training Data
Authors: Hyeyoon Lee, Kanghyun Choi, Dain Kwon, Sunjong Park, Mayoore Selvarasa Jaiswal, Noseong Park, Jonghyun Choi, Jinho Lee
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Recent advances in adversarial robustness rely on an abundant set of training data, where using external or additional datasets has become a common setting. However, in real life, the training data is often kept private for security and privacy issues, while only the pretrained weight is available to the public. In such scenarios, existing methods that assume accessibility to the original data become inapplicable. Thus we investigate the pivotal problem of data-free adversarial robustness, where we try to achieve adversarial robustness without accessing any real data. Through a preliminary study, we highlight the severity of the problem by showing that robustness without the original dataset is difficult to achieve, even with similar domain datasets. To address this issue, we propose DataFreeShield, which tackles the problem from two perspectives: surrogate dataset generation and adversarial training using the generated data. Through extensive validation, we show that DataFreeShield outperforms baselines, demonstrating that the proposed method sets the first entirely data-free solution for the adversarial robustness problem.
SelMatch: Effectively Scaling Up Dataset Distillation via Selection-Based Initialization and Partial Updates by Trajectory Matching
Authors: Yongmin Lee, Hye Won Chung
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Dataset distillation aims to synthesize a small number of images per class (IPC) from a large dataset to approximate full dataset training with minimal performance loss. While effective in very small IPC ranges, many distillation methods become less effective, even underperforming random sample selection, as IPC increases. Our examination of state-of-the-art trajectory-matching based distillation methods across various IPC scales reveals that these methods struggle to incorporate the complex, rare features of harder samples into the synthetic dataset even with the increased IPC, resulting in a persistent coverage gap between easy and hard test samples. Motivated by such observations, we introduce SelMatch, a novel distillation method that effectively scales with IPC. SelMatch uses selection-based initialization and partial updates through trajectory matching to manage the synthetic dataset’s desired difficulty level tailored to IPC scales. When tested on CIFAR-10/100 and TinyImageNet, SelMatch consistently outperforms leading selection-only and distillation-only methods across subset ratios from 5% to 30%.
Recurrent Early Exits for Federated Learning with Heterogeneous Clients
Authors: Royson Lee, Javier Fernandez-Marques, Shell Xu Hu, Da Li, Stefanos Laskaridis, Łukasz Dudziak, Timothy Hospedales, Ferenc Huszár, Nicholas Donald Lane
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Federated learning (FL) has enabled distributed learning of a model across multiple clients in a privacy-preserving manner. One of the main challenges of FL is to accommodate clients with varying hardware capacities; clients have differing compute and memory requirements. To tackle this challenge, recent state-of-the-art approaches leverage the use of early exits. Nonetheless, these approaches fall short of mitigating the challenges of joint learning multiple exit classifiers, often relying on hand-picked heuristic solutions for knowledge distillation among classifiers and/or utilizing additional layers for weaker classifiers. In this work, instead of utilizing multiple classifiers, we propose a recurrent early exit approach named ReeFL that fuses features from different sub-models into a single shared classifier. Specifically, we use a transformer-based early-exit module shared among sub-models to i) better exploit multi-layer feature representations for task-specific prediction and ii) modulate the feature representation of the backbone model for subsequent predictions. We additionally present a per-client self-distillation approach where the best sub-model is automatically selected as the teacher of the other sub-models at each client. Our experiments on standard image and speech classification benchmarks across various emerging federated fine-tuning baselines demonstrate ReeFL effectiveness over previous works.
PAC-Bayesian Generalization Bounds for Knowledge Graph Representation Learning
Authors: Jaejun Lee, Minsung Hwang, Joyce Jiyoung Whang
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: While a number of knowledge graph representation learning (KGRL) methods have been proposed over the past decade, very few theoretical analyses have been conducted on them. In this paper, we present the first PAC-Bayesian generalization bounds for KGRL methods. To analyze a broad class of KGRL models, we propose a generic framework named ReED (Relation-aware Encoder-Decoder), which consists of a relation-aware message passing encoder and a triplet classification decoder. Our ReED framework can express at least 15 different existing KGRL models, including not only graph neural network-based models such as R-GCN and CompGCN but also shallow-architecture models such as RotatE and ANALOGY. Our generalization bounds for the ReED framework provide theoretical grounds for the commonly used tricks in KGRL, e.g., parameter-sharing and weight normalization schemes, and guide desirable design choices for practical KGRL methods. We empirically show that the critical factors in our generalization bounds can explain actual generalization errors on three real-world knowledge graphs.
Learning to Continually Learn with the Bayesian Principle
Authors: Soochan Lee, Hyeonseong Jeon, Jaehyeon Son, Gunhee Kim
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: In the present era of deep learning, continual learning research is mainly focused on mitigating forgetting when training a neural network with stochastic gradient descent on a non-stationary stream of data. On the other hand, in the more classical literature of statistical machine learning, many models have sequential Bayesian update rules that yield the same learning outcome as the batch training, i.e., they are completely immune to catastrophic forgetting. However, they are often overly simple to model complex real-world data. In this work, we adopt the meta-learning paradigm to combine the strong representational power of neural networks and simple statistical models’ robustness to forgetting. In our novel meta-continual learning framework, continual learning takes place only in statistical models via ideal sequential Bayesian update rules, while neural networks are meta-learned to bridge the raw data and the statistical models. Since the neural networks remain fixed during continual learning, they are protected from catastrophic forgetting. This approach not only achieves significantly improved performance but also exhibits excellent scalability. Since our approach is domain-agnostic and model-agnostic, it can be applied to a wide range of problems and easily integrated with existing model architectures.
Graph Neural Networks with a Distribution of Parametrized Graphs
Authors: See Hian Lee, Feng Ji, Kelin Xia, Wee Peng Tay
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Traditionally, graph neural networks have been trained using a single observed graph. However, the observed graph represents only one possible realization. In many applications, the graph may encounter uncertainties, such as having erroneous or missing edges, as well as edge weights that provide little informative value. To address these challenges and capture additional information previously absent in the observed graph, we introduce latent variables to parameterize and generate multiple graphs. The parameters follow an unknown distribution to be estimated. We propose a formulation in terms of maximum likelihood estimation of the network parameters. Therefore, it is possible to devise an algorithm based on Expectation-Maximization (EM). Specifically, we iteratively determine the distribution of the graphs using a Markov Chain Monte Carlo (MCMC) method, incorporating the principles of PAC-Bayesian theory. Numerical experiments demonstrate improvements in performance against baseline models on node classification for both heterogeneous and homogeneous graphs.
Pausing Policy Learning in Non-stationary Reinforcement Learning
Authors: Hyunin Lee, Ming Jin, Javad Lavaei, Somayeh Sojoudi
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Real-time inference is a challenge of real-world reinforcement learning due to temporal differences in time-varying environments: the system collects data from the past, updates the decision model in the present, and deploys it in the future. We tackle a common belief that continually updating the decision is optimal to minimize the temporal gap. We propose forecasting an online reinforcement learning framework and show that strategically pausing decision updates yields better overall performance by effectively managing aleatoric uncertainty. Theoretically, we compute an optimal ratio between policy update and hold duration, and show that a non-zero policy hold duration provides a sharper upper bound on the dynamic regret. Our experimental evaluations on three different environments also reveal that a non-zero policy hold duration yields higher rewards compared to continuous decision updates.
Feature Distribution on Graph Topology Mediates the Effect of Graph Convolution: Homophily Perspective
Authors: Soo Yong Lee, Sunwoo Kim, Fanchen Bu, Jaemin Yoo, Jiliang Tang, Kijung Shin
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: How would randomly shuffling feature vectors among nodes from the same class affect graph neural networks (GNNs)? The feature shuffle, intuitively, perturbs the dependence between graph topology and features (A-X dependence) for GNNs to learn from. Surprisingly, we observe a consistent and significant improvement in GNN performance following the feature shuffle. Having overlooked the impact of A-X dependence on GNNs, the prior literature does not provide a satisfactory understanding of the phenomenon. Thus, we raise two research questions. First, how should A-X dependence be measured, while controlling for potential confounds? Second, how does A-X dependence affect GNNs? In response, we (i) propose a principled measure for A-X dependence, (ii) design a random graph model that controls A-X dependence, (iii) establish a theory on how A-X dependence relates to graph convolution, and (iv) present empirical analysis on real-world graphs that align with the theory. We conclude that A-X dependence mediates the effect of graph convolution, such that smaller dependence improves GNN-based node classification.
Neural Image Compression with Text-guided Encoding for both Pixel-level and Perceptual Fidelity
Authors: Hagyeong Lee, Minkyu Kim, Jun-Hyuk Kim, Seungeon Kim, Dokwan Oh, Jaeho Lee
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Recent advances in text-guided image compression have shown great potential to enhance the perceptual quality of reconstructed images. These methods, however, tend to have significantly degraded pixel-wise fidelity, limiting their practicality. To fill this gap, we develop a new text-guided image compression algorithm that achieves both high perceptual and pixel-wise fidelity. In particular, we propose a compression framework that leverages text information mainly by text-adaptive encoding and training with joint image-text loss. By doing so, we avoid decoding based on text-guided generative models—known for high generative diversity—and effectively utilize the semantic information of text at a global level. Experimental results on various datasets show that our method can achieve high pixel-level and perceptual quality, with either human- or machine-generated captions. In particular, our method outperforms all baselines in terms of LPIPS, with some room for even more improvements when we use more carefully generated captions.
Drug Discovery with Dynamic Goal-aware Fragments
Authors: Seul Lee, Seanie Lee, Kenji Kawaguchi, Sung Ju Hwang
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Fragment-based drug discovery is an effective strategy for discovering drug candidates in the vast chemical space, and has been widely employed in molecular generative models. However, many existing fragment extraction methods in such models do not take the target chemical properties into account or rely on heuristic rules. Additionally, the existing fragment-based generative models cannot update the fragment vocabulary with goal-aware fragments newly discovered during the generation. To this end, we propose a molecular generative framework for drug discovery, named <em>Goal-aware fragment Extraction, Assembly, and Modification</em> (GEAM). GEAM consists of three modules, each responsible for goal-aware fragment extraction, fragment assembly, and fragment modification. The fragment extraction module identifies important fragments contributing to the desired target properties with the information bottleneck principle, thereby constructing an effective goal-aware fragment vocabulary. Moreover, GEAM can explore beyond the initial vocabulary with the fragment modification module, and the exploration is further enhanced through the dynamic goal-aware vocabulary update. We experimentally demonstrate that GEAM effectively discovers drug candidates through the generative cycle of the three modules in various drug discovery tasks. Our code is available at https://github.com/SeulLee05/GEAM.
Supervised Matrix Factorization: Local Landscape Analysis and Applications
Authors: Joowon Lee, Hanbaek Lyu, Weixin Yao
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Supervised matrix factorization (SMF) is a classical machine learning method that seeks low-dimensional feature extraction and classification tasks at the same time. Training an SMF model involves solving a non-convex and factor-wise constrained optimization problem with at least three blocks of parameters. Due to the high non-convexity and constraints, theoretical understanding of the optimization landscape of SMF has been limited. In this paper, we provide an extensive local landscape analysis for SMF and derive several theoretical and practical applications. Analyzing diagonal blocks of the Hessian naturally leads to a block coordinate descent (BCD) algorithm with adaptive step sizes. We provide global convergence and iteration complexity guarantees for this algorithm. Full Hessian analysis gives minimum $L_2$-regularization to guarantee local strong convexity and robustness of parameters. We establish a local estimation guarantee under a statistical SMF model. We also propose a novel GPU-friendly neural implementation of the BCD algorithm and validate our theoretical findings through numerical experiments. Our work contributes to a deeper understanding of SMF optimization, offering insights into the optimization landscape and providing practical solutions to enhance its performance.
Defining Neural Network Architecture through Polytope Structures of Datasets
Authors: Sangmin Lee, Abbas Mammadov, Jong Chul Ye
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Current theoretical and empirical research in neural networks suggests that complex datasets require large network architectures for thorough classification, yet the precise nature of this relationship remains unclear. This paper tackles this issue by defining upper and lower bounds for neural network widths, which are informed by the polytope structure of the dataset in question. We also delve into the application of these principles to simplicial complexes and specific manifold shapes, explaining how the requirement for network width varies in accordance with the geometric complexity of the dataset. Moreover, we develop an algorithm to investigate a converse situation where the polytope structure of a dataset can be inferred from its corresponding trained neural networks. Through our algorithm, it is established that popular datasets such as MNIST, Fashion-MNIST, and CIFAR10 can be efficiently encapsulated using no more than two polytopes with a small number of faces.
Why Do Animals Need Shaping? A Theory of Task Composition and Curriculum Learning
Authors: Jin Hwa Lee, Stefano Sarao Mannelli, Andrew M Saxe
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Diverse studies in systems neuroscience begin with extended periods of curriculum training known as ‘shaping’ procedures. These involve progressively studying component parts of more complex tasks, and can make the difference between learning a task quickly, slowly or not at all. Despite the importance of shaping to the acquisition of complex tasks, there is as yet no theory that can help guide the design of shaping procedures, or more fundamentally, provide insight into its key role in learning. Modern deep reinforcement learning systems might implicitly learn compositional primitives within their multilayer policy networks. Inspired by these models, we propose and analyse a model of deep policy gradient learning of simple compositional reinforcement learning tasks. Using the tools of statistical physics, we solve for exact learning dynamics and characterise different learning strategies including primitives pre-training, in which task primitives are studied individually before learning compositional tasks. We find a complex interplay between task complexity and the efficacy of shaping strategies. Overall, our theory provides an analytical understanding of the benefits of shaping in a class of compositional tasks and a quantitative account of how training protocols can disclose useful task primitives, ultimately yielding faster and more robust learning.
3D Geometric Shape Assembly via Efficient Point Cloud Matching
Authors: Nahyuk Lee, Juhong Min, Junha Lee, Seungwook Kim, Kanghee Lee, Jaesik Park, Minsu Cho
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Learning to assemble geometric shapes into a larger target structure is a pivotal task in various practical applications. In this work, we tackle this problem by establishing local correspondences between point clouds of part shapes in both coarse- and fine-levels. To this end, we introduce Proxy Match Transform (PMT), an approximate high-order feature transform layer that enables reliable matching between mating surfaces of parts while incurring low costs in memory and compute. Building upon PMT, we introduce a new framework, dubbed Proxy Match TransformeR (PMTR), for the geometric assembly task. We evaluate the proposed PMTR on the large-scale 3D geometric shape assembly benchmark dataset of Breaking Bad and demonstrate its superior performance and efficiency compared to state-of-the-art methods. Project page: https://nahyuklee.github.io/pmtr
RLAIF vs. RLHF: Scaling Reinforcement Learning from Human Feedback with AI Feedback
Authors: Harrison Lee, Samrat Phatale, Hassan Mansoor, Thomas Mesnard, Johan Ferret, Kellie Ren Lu, Colton Bishop, Ethan Hall, Victor Carbune, Abhinav Rastogi, Sushant Prakash
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Reinforcement learning from human feedback (RLHF) has proven effective in aligning large language models (LLMs) with human preferences, but gathering high-quality preference labels is expensive. RL from AI Feedback (RLAIF), introduced in Bai et al. (2022b), offers a promising alternative that trains the reward model (RM) on preferences generated by an off-the-shelf LLM. Across the tasks of summarization, helpful dialogue generation, and harmless dialogue generation, we show that RLAIF achieves comparable performance to RLHF. Furthermore, we take a step towards "self-improvement" by demonstrating that RLAIF can outperform a supervised fine-tuned baseline even when the AI labeler is the same size as the policy, or even the exact same checkpoint as the initial policy. Finally, we introduce direct-RLAIF (d-RLAIF) - a technique that circumvents RM training by obtaining rewards directly from an off-the-shelf LLM during RL, which achieves superior performance to canonical RLAIF. Our results suggest that RLAIF can achieve performance on-par with using human feedback, offering a potential solution to the scalability limitations of RLHF.
StrWAEs to Invariant Representations
Authors: Hyunjong Lee, Yedarm Seong, Sungdong Lee, Joong-Ho Won
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Autoencoders have become an indispensable tool for generative modeling and representation learning in high dimensions. Imposing structural constraints such as conditional independence in order to capture invariance of latent variables to nuisance information has been attempted through adding <em>ad hoc</em> penalties to the loss function mostly in the variational autoencoder (VAE) context, often based on heuristics. This paper demonstrates that Wasserstein autoencoders (WAEs) are highly flexible in embracing such structural constraints. Well-known extensions of VAEs for this purpose are gracefully handled within the framework of WAEs. In particular, given a conditional independence structure of the generative model (decoder), corresponding encoder structure and penalties are derived from the functional constraints that define the WAE. These structural uses of WAEs, termed StrWAEs (“stairways”), open up a principled way of penalizing autoencoders to impose structural constraints. Utilizing these advantages, we present handful of results on semi-supervised classification, conditional generation, and invariant representation tasks.
Binning as a Pretext Task: Improving Self-Supervised Learning in Tabular Domains
Authors: Kyungeun Lee, Ye Seul Sim, Hyeseung Cho, Moonjung Eo, Suhee Yoon, Sanghyu Yoon, Woohyung Lim
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: The ability of deep networks to learn superior representations hinges on leveraging the proper inductive biases, considering the inherent properties of datasets. In tabular domains, it is critical to effectively handle heterogeneous features (both categorical and numerical) in a unified manner and to grasp irregular functions like piecewise constant functions. To address the challenges in the self-supervised learning framework, we propose a novel pretext task based on the classical binning method. The idea is straightforward: reconstructing the bin indices (either orders or classes) rather than the original values. This pretext task provides the encoder with an inductive bias to capture the irregular dependencies, mapping from continuous inputs to discretized bins, and mitigates the feature heterogeneity by setting all features to have category-type targets. Our empirical investigations ascertain several advantages of binning: capturing the irregular function, compatibility with encoder architecture and additional modifications, standardizing all features into equal sets, grouping similar values within a feature, and providing ordering information. Comprehensive evaluations across diverse tabular datasets corroborate that our method consistently improves tabular representation learning performance for a wide range of downstream tasks. The codes are available in https://github.com/kyungeun-lee/tabularbinning.
Training Greedy Policy for Proposal Batch Selection in Expensive Multi-Objective Combinatorial Optimization
Authors: Deokjae Lee, Hyun Oh Song, Kyunghyun Cho
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Active learning is increasingly adopted for expensive multi-objective combinatorial optimization problems, but it involves a challenging subset selection problem, optimizing the batch acquisition score that quantifies the goodness of a batch for evaluation. Due to the excessively large search space of the subset selection problem, prior methods optimize the batch acquisition on the latent space, which has discrepancies with the actual space, or optimize individual acquisition scores without considering the dependencies among candidates in a batch instead of directly optimizing the batch acquisition. To manage the vast search space, a simple and effective approach is the greedy method, which decomposes the problem into smaller subproblems, yet it has difficulty in parallelization since each subproblem depends on the outcome from the previous ones. To this end, we introduce a novel greedy-style subset selection algorithm that optimizes batch acquisition directly on the combinatorial space by sequential greedy sampling from the greedy policy, specifically trained to address all greedy subproblems concurrently. Notably, our experiments on the red fluorescent proteins design task show that our proposed method achieves the baseline performance in 1.69x fewer queries, demonstrating its efficiency.
Robust Optimization in Protein Fitness Landscapes Using Reinforcement Learning in Latent Space
Authors: Minji Lee, Luiz Felipe Vecchietti, Hyunkyu Jung, Hyun Joo Ro, Meeyoung Cha, Ho Min Kim
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Proteins are complex molecules responsible for different functions in nature. Enhancing the functionality of proteins and cellular fitness can significantly impact various industries. However, protein optimization using computational methods remains challenging, especially when starting from low-fitness sequences. We propose LatProtRL, an optimization method to efficiently traverse a latent space learned by an encoder-decoder leveraging a large protein language model. To escape local optima, our optimization is modeled as a Markov decision process using reinforcement learning acting directly in latent space. We evaluate our approach on two important fitness optimization tasks, demonstrating its ability to achieve comparable or superior fitness over baseline methods. Our findings and in vitro evaluation show that the generated sequences can reach high-fitness regions, suggesting a substantial potential of LatProtRL in lab-in-the-loop scenarios.