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Optimization · Stochastic

Yuan Gao, Anton Rodomanov, Sebastian Stich

The stochastic proximal gradient method is a powerful generalization of the widely used stochastic gradient descent (SGD) method and has found numerous applications in Machine Learning. However, it is notoriously known that this method fails to converge in non-convex settings where the stochastic noise is significant (i.e. when only small or bounded batch sizes are used). In this paper, we focus on the stochastic proximal gradient method with Polyak momentum. We prove this method attains an optimal convergence rate for non-convex composite optimization problems, regardless of batch size. Additionally, we rigorously analyze the variance reduction effect of the Polyak momentum in the composite optimization setting and we show the method also converges when the proximal step can only be solved inexactly. Finally, we provide numerical experiments to validate our theoretical results.

Applications · Chemistry and Drug Discovery

Bowen Gao, Minsi Ren, Yuyan Ni, Yanwen Huang, Bo Qiang, Zhiming Ma, Wei-Ying Ma, Yanyan Lan

In the field of Structure-based Drug Design (SBDD), deep learning-based generative models have achieved outstanding performance in terms of docking score. However, further study shows that the existing molecular generative methods and docking scores both have lacked consideration in terms of specificity, which means that generated molecules bind to almost every protein pocket with high affinity. To address this, we introduce the Delta Score, a new metric for evaluating the specificity of molecular binding. To further incorporate this insight for generation, we develop an innovative energy-guided approach using contrastive learning, with active compounds as decoys, to direct generative models toward creating molecules with high specificity. Our empirical results show that this method not only enhances the delta score but also maintains or improves traditional docking scores, successfully bridging the gap between SBDD and real-world needs.

Yuan Gao, Shuguo Jiang, Moran Li, Jin-Gang Yu, Gui-Song Xia

We aim to address Multi-Task Learning (MTL) with a large number of tasks by Multi-Task Grouping (MTG). Given $N$ tasks, we propose to **simultaneously identify the best task groups from $2^N$ candidates and train the model weights simultaneously in one-shot**, with **the high-order task-affinity fully exploited**. This is distinct from the pioneering methods which sequentially identify the groups and train the model weights, where the group identification often relies on heuristics. As a result, our method not only improves the training efficiency, but also mitigates the objective bias introduced by the sequential procedures that potentially leads to a suboptimal solution. Specifically, **we formulate MTG as a fully differentiable pruning problem on an adaptive network architecture determined by an unknown Categorical distribution**. To categorize $N$ tasks into $K$ groups (represented by $K$ encoder branches), we initially set up $KN$ task heads, where each branch connects to all $N$ task heads to exploit the high-order task-affinity. Then, we gradually prune the $KN$ heads down to $N$ by learning a relaxed differentiable Categorical distribution, ensuring that each task is exclusively and uniquely categorized into only one branch. Extensive experiments on CelebA and Taskonomy datasets with detailed ablations show the promising performance and efficiency of our method. The codes are available at https://github.com/ethanygao/DMTG.

Applications · Health

Riqiang Gao, Florin-Cristian Ghesu, Simon Arberet, Shahab Basiri, Esa Kuusela, Martin Kraus, Dorin Comaniciu, Ali Kamen

In contemporary radiotherapy planning (RTP), a key module leaf sequencing is predominantly addressed by optimization-based approaches. In this paper, we propose a novel deep reinforcement learning (DRL) model termed as *Reinforced Leaf Sequencer* (RLS) in a multi-agent framework for leaf sequencing. The RLS model offers improvements to time-consuming iterative optimization steps via large-scale training and can control movement patterns through the design of reward mechanisms. We have conducted experiments on four datasets with four metrics and compared our model with a leading optimization sequencer. Our findings reveal that the proposed RLS model can achieve reduced fluence reconstruction errors, and potential faster convergence when integrated in an optimization planner. Additionally, RLS has shown promising results in a full artificial intelligence RTP pipeline. We hope this pioneer multi-agent RL leaf sequencer can foster future research on machine learning for RTP.

Zhangyang Gao, Daize Dong, Cheng Tan, Jun Xia, Bozhen Hu, Stan Z Li

Can we model Non-Euclidean graphs as pure language or even Euclidean vectors while retaining their inherent information? The Non-Euclidean property have posed a long term challenge in graph modeling. Despite recent graph neural networks and graph transformers efforts encoding graphs as Euclidean vectors, recovering the original graph from vectors remains a challenge. In this paper, we introduce GraphsGPT, featuring an Graph2Seq encoder that transforms Non-Euclidean graphs into learnable Graph Words in the Euclidean space, along with a GraphGPT decoder that reconstructs the original graph from Graph Words to ensure information equivalence. We pretrain GraphsGPT on $100$M molecules and yield some interesting findings: (1) The pretrained Graph2Seq excels in graph representation learning, achieving state-of-the-art results on $8/9$ graph classification and regression tasks. (2) The pretrained GraphGPT serves as a strong graph generator, demonstrated by its strong ability to perform both few-shot and conditional graph generation. (3) Graph2Seq+GraphGPT enables effective graph mixup in the Euclidean space, overcoming previously known Non-Euclidean challenges. (4) The edge-centric pretraining framework GraphsGPT demonstrates its efficacy in graph domain tasks, excelling in both representation and generation. Code is available at https://github.com/A4Bio/GraphsGPT.

Theory · Optimization

Wenzhi Gao, Qi Deng

This paper considers stochastic weakly convex optimization without the standard Lipschitz continuity assumption. Based on new adaptive regularization (stepsize) strategies, we show that a wide class of stochastic algorithms, including the stochastic subgradient method, preserve the $\mathcal{O} ( 1 / \sqrt{K})$ convergence rate with constant failure rate. Our analyses rest on rather weak assumptions: the Lipschitz parameter can be either bounded by a general growth function of $\\|x\\|$ or locally estimated through independent random samples. Numerical experiments demonstrate the efficiency and robustness of our proposed stepsize policies.

Optimization · Large Scale, Parallel and Distributed

Hongchang Gao

Federated compositional optimization has been actively studied in the past few years. However, existing methods mainly focus on the two-level compositional optimization problem, which cannot be directly applied to the multi-level counterparts. Moreover, the convergence rate of existing federated two-level compositional optimization learning algorithms fails to achieve linear speedup with respect to the number of workers under heterogeneous settings. After identifying the reason for this failure, we developed a novel federated stochastic multi-level compositional optimization algorithm by introducing a novel Jacobian-vector product estimator. This innovation mitigates both the heterogeneity issue and the communication efficiency issue simultaneously. We then theoretically proved that our algorithm can achieve the level-independent and linear speedup convergence rate for nonconvex problems. To our knowledge, this is the first time that a federated learning algorithm can achieve such a favorable convergence rate for multi-level compositional problems. Moreover, experimental results confirm the efficacy of our algorithm.

Theory · Online Learning and Bandits

Aditya Gangrade, Aditya Gopalan, Venkatesh Saligrama, Clay Scott

While the recent literature has seen a surge in the study of constrained bandit problems, all existing methods for these begin by assuming the feasibility of the underlying problem. We initiate the study of testing such feasibility assumptions, and in particular address the problem in the linear bandit setting, thus characterising the costs of feasibility testing for an unknown linear program using bandit feedback. Concretely, we test if $\exists x: Ax \ge 0$ for an unknown $A \in \mathbb{R}^{m \times d}$, by playing a sequence of actions $x_t\in \mathbb{R}^d$, and observing $Ax_t + \mathrm{noise}$ in response. By identifying the hypothesis as determining the sign of the value of a minimax game, we construct a novel test based on low-regret algorithms and a nonasymptotic law of iterated logarithms. We prove that this test is reliable, and adapts to the `signal level,' $\Gamma,$ of any instance, with mean sample costs scaling as $\widetilde{O}(d^2/\Gamma^2)$. We complement this by a minimax lower bound of $\Omega(d/\Gamma^2)$ for sample costs of reliable tests, dominating prior asymptotic lower bounds by capturing the dependence on $d$, and thus elucidating a basic insight missing in the extant literature on such problems.

Yaozhong Gan, yan renye, zhe wu, Junliang Xing

On-policy reinforcement learning methods, like Trust Region Policy Optimization (TRPO) and Proximal Policy Optimization (PPO), often demand extensive data per update, leading to sample inefficiency. This paper introduces Reflective Policy Optimization (RPO), a novel on-policy extension that amalgamates past and future state-action information for policy optimization. This approach empowers the agent for introspection, allowing modifications to its actions within the current state. Theoretical analysis confirms that policy performance is monotonically improved and contracts the solution space, consequently expediting the convergence procedure. Empirical results demonstrate RPO's feasibility and efficacy in two reinforcement learning benchmarks, culminating in superior sample efficiency. The source code of this work is available at https://github.com/Edgargan/RPO.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Kai Gan, Tong Wei

Semi-supervised learning (SSL) has witnessed remarkable progress, resulting in the emergence of numerous method variations. However, practitioners often encounter challenges when attempting to deploy these methods due to their subpar performance. In this paper, we present a novel SSL approach named FineSSL that significantly addresses this limitation by adapting pre-trained foundation models. We identify the aggregated biases and cognitive deviation problems inherent in foundation models, and propose a simple yet effective solution by imposing balanced margin softmax and decoupled label smoothing. Through extensive experiments, we demonstrate that FineSSL sets a new state of the art for SSL on multiple benchmark datasets, reduces the training cost by over six times, and can seamlessly integrate various fine-tuning and modern SSL algorithms. The source code is available at https://github.com/Gank0078/FineSSL.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Artyom Gadetsky, Yulun Jiang, Maria Brbic

Foundation vision-language models have enabled remarkable zero-shot transferability of the pre-trained representations to a wide range of downstream tasks. However, to solve a new task, zero-shot transfer still necessitates human guidance to define visual categories that appear in the data. Here, we show that fully unsupervised transfer emerges when searching for the labeling of a dataset that induces maximal margin classifiers in representation spaces of different foundation models. We present TURTLE, a fully unsupervised method that effectively employs this guiding principle to uncover the underlying labeling of a downstream dataset without any supervision and task-specific representation learning. We evaluate TURTLE on a diverse benchmark suite of 26 datasets and show that it achieves new state-of-the-art unsupervised performance. Furthermore, TURTLE, although being fully unsupervised, outperforms zero-shot transfer baselines on a wide range of datasets. In particular, TURTLE matches the average performance of CLIP zero-shot on 26 datasets by employing the same representation space, spanning a wide range of architectures and model sizes. By guiding the search for the underlying labeling using the representation spaces of two foundation models, TURTLE surpasses zero-shot transfer and unsupervised prompt tuning baselines, demonstrating the surprising power and effectiveness of unsupervised transfer.

Deep Learning · Everything Else

Mateusz Gabor, Tomasz Piotrowski, Renato L. G. Cavalcante

Deep equilibrium (DEQ) models are widely recognized as a memory efficient alternative to standard neural networks, achieving state-of-the-art performance in language modeling and computer vision tasks. These models solve a fixed point equation instead of explicitly computing the output, which sets them apart from standard neural networks. However, existing DEQ models often lack formal guarantees of the existence and uniqueness of the fixed point, and the convergence of the numerical scheme used for computing the fixed point is not formally established. As a result, DEQ models are potentially unstable in practice. To address these drawbacks, we introduce a novel class of DEQ models called positive concave deep equilibrium (pcDEQ) models. Our approach, which is based on nonlinear Perron-Frobenius theory, enforces nonnegative weights and activation functions that are concave on the positive orthant. By imposing these constraints, we can easily ensure the existence and uniqueness of the fixed point without relying on additional complex assumptions commonly found in the DEQ literature, such as those based on monotone operator theory in convex analysis. Furthermore, the fixed point can be computed with the standard fixed point algorithm, and we provide theoretical guarantees of its geometric convergence, which, in particular, simplifies the training process. Experiments demonstrate the competitiveness of our pcDEQ models against other implicit models.

Deep Learning · Theory

Shi Fu, Sen Zhang, Yingjie Wang, Xinmei Tian, Dacheng Tao

This paper tackles the emerging challenge of training generative models within a self-consuming loop, wherein successive generations of models are recursively trained on mixtures of real and synthetic data from previous generations. We construct a theoretical framework to rigorously evaluate how this training procedure impacts the data distributions learned by future models, including parametric and non-parametric models. Specifically, we derive bounds on the total variation (TV) distance between the synthetic data distributions produced by future models and the original real data distribution under various mixed training scenarios for diffusion models with a one-hidden-layer neural network score function. Our analysis demonstrates that this distance can be effectively controlled under the condition that mixed training dataset sizes or proportions of real data are large enough. Interestingly, we further unveil a phase transition induced by expanding synthetic data amounts, proving theoretically that while the TV distance exhibits an initial ascent, it declines beyond a threshold point. Finally, we present results for kernel density estimation, delivering nuanced insights such as the impact of mixed data training on error propagation.

Applications · Language, Speech and Dialog

Han Fu, Jian Tan, Pinhan Zhang, Feifei Li, Jianling Sun

Automatically generating high-quality code descriptions greatly improves the readability and maintainability of the codebase. Recently, retrieval augmented code-to-text generation has proven to be an effective solution, which has achieved state-of-the-art results on various benchmarks. It brings out the potential to leverage large unlabeled code descriptions to further improve the generation quality. Despite the promising performance, retrieval-augmented models however suffer from being deluded by inconducive retrieved references, due to irrelevant or even misleading information contained therein. To this end, we design PinNet, a new framework for code-to-text generation. PinNet relies on a discriminator to measure how well the retrievals match the semantics of the input code. Remarkably, the hidden representation of the reference before the output layer of the discriminator can be leveraged to significantly improve the code-to-text generation by modifying the attention weights. It essentially pays high attention to valuable information and eliminates misleadingness. To effectively execute this idea, we also propose a novel contrastive learning method to quantify the semantical similarities between unlabeled references. Using extensive experiments on code summarization and SQL-to-text generation, we demonstrate that the proposed method can significantly outperform all of the baselines.

Reinforcement Learning

Haotian Fu, Pratyusha Sharma, Elias Stengel-Eskin, George Konidaris, Nicolas Le Roux, Marc-Alexandre Côté, Xingdi Yuan

We present an algorithm for skill discovery from expert demonstrations. The algorithm first utilizes Large Language Models (LLMs) to propose an initial segmentation of the trajectories. Following that, a hierarchical variational inference framework incorporates the LLM-generated segmentation information to discover reusable skills by merging trajectory segments. To further control the trade-off between compression and reusability, we introduce a novel auxiliary objective based on the Minimum Description Length principle that helps guide this skill discovery process. Our results demonstrate that agents equipped with our method are able to discover skills that help accelerate learning and outperform baseline skill learning approaches on new long-horizon tasks in BabyAI, a grid world navigation environment, as well as ALFRED, a household simulation environment.

Deep Learning · Generative Models and Autoencoders

Xingcheng Fu, Yisen Gao, Yuecen Wei, Qingyun Sun, Hao Peng, Jianxin Li, Xianxian Li

Diffusion models have made significant contributions to computer vision, sparking a growing interest in the community recently regarding the application of it to graph generation. The existing discrete graph diffusion models exhibit heightened computational complexity and diminished training efficiency. A preferable and natural way is to directly diffuse the graph within the latent space. However, due to the non-Euclidean structure of graphs is not isotropic in the latent space, the existing latent diffusion models effectively make it difficult to capture and preserve the topological information of graphs. To address the above challenges, we propose a novel geometrically latent diffusion framework HypDiff. Specifically, we first establish a geometrically latent space with interpretability measures based on hyperbolic geometry, to define anisotropic latent diffusion processes for graphs. Then, we propose a geometrically latent diffusion process that is constrained by both radial and angular geometric properties, thereby ensuring the preservation of the original topological properties in the generative graphs. Extensive experimental results demonstrate the superior effectiveness of HypDiff for graph generation with various topologies.

Social Aspects · Accountability, Transparency and Interpretability

Dan Friedman, Andrew Lampinen, Lucas Dixon, Danqi Chen, Asma Ghandeharioun

A common method to study deep learning systems is to use simplified model representations—for example, using singular value decomposition to visualize the model’s hidden states in a lower dimensional space. This approach assumes that the results of these simplifications are faithful to the original model. Here, we illustrate an important caveat to this assumption: even if the simplified representations can accurately approximate the full model on the training set, they may fail to accurately capture the model’s behavior out of distribution. We illustrate this by training Transformer models on controlled datasets with systematic generalization splits, including the Dyck balanced-parenthesis languages and a code completion task. We simplify these models using tools like dimensionality reduction and clustering, and then explicitly test how these simplified proxies match the behavior of the original model. We find consistent generalization gaps: cases in which the simplified proxies are more faithful to the original model on the in-distribution evaluations and less faithful on various tests of systematic generalization. This includes cases where the original model generalizes systematically but the simplified proxies fail, and cases where the simplified proxies generalize better. Together, our results raise questions about the extent to which mechanistic interpretations derived using tools like SVD can reliably predict what a model will do in novel situations.

Social Aspects · Trustworthy Machine Learning

Jesse Friedbaum, Sudarshan Adiga, Ravi Tandon

*Counterfactuals*, or modified inputs that lead to a different outcome, are an important tool for understanding the logic used by machine learning classifiers and how to change an undesirable classification. Even if a counterfactual changes a classifier's decision, however, it may not affect the true underlying class probabilities, i.e. the counterfactual may act like an adversarial attack and ``fool'' the classifier. We propose a new framework for creating modified inputs that change the true underlying probabilities in a beneficial way which we call *Trustworthy Actionable Perturbations* (TAP). This includes a novel verification procedure to ensure that TAP change the true class probabilities instead of acting adversarially. Our framework also includes new cost, reward, and goal definitions that are better suited to effectuating change in the real world. We present PAC-learnability results for our verification procedure and theoretically analyze our new method for measuring reward. We also develop a methodology for creating TAP and compare our results to those achieved by previous counterfactual methods.

Reinforcement Learning · Deep RL

Bernd Frauenknecht, Artur Eisele, Devdutt Subhasish, Friedrich Solowjow, Sebastian Trimpe

Dyna-style model-based reinforcement learning (MBRL) combines model-free agents with predictive transition models through model-based rollouts. This combination raises a critical question: “When to trust your model?”; i.e., which rollout length results in the model providing useful data? Janner et al. (2019) address this question by gradually increasing rollout lengths throughout the training. While theoretically tempting, uniform model accuracy is a fallacy that collapses at the latest when extrapolating. Instead, we propose asking the question “Where to trust your model?”. Using inherent model uncertainty to consider local accuracy, we obtain the Model-Based Actor-Critic with Uncertainty-Aware Rollout Adaption (MACURA) algorithm. We propose an easy-to-tune rollout mechanism and demonstrate substantial improvements in data efficiency and performance compared to state-of-the-art deep MBRL methods on the MuJoCo benchmark.

Reinforcement Learning · Deep RL

Kevin Frans, Seohong Park, Pieter Abbeel, Sergey Levine

Can we pre-train a generalist agent from a large amount of unlabeled offline trajectories such that it can be immediately adapted to any new downstream tasks in a zero-shot manner? In this work, we present a *functional* reward encoding (FRE) as a general, scalable solution to this *zero-shot RL* problem. Our main idea is to learn functional representations of any arbitrary tasks by encoding their state-reward samples using a transformer-based variational auto-encoder. This functional encoding not only enables the pre-training of an agent from a wide diversity of general unsupervised reward functions, but also provides a way to solve any new downstream tasks in a zero-shot manner, given a small number of reward-annotated samples. We empirically show that FRE agents trained on diverse random unsupervised reward functions can generalize to solve novel tasks in a range of simulated robotic benchmarks, often outperforming previous zero-shot RL and offline RL methods.