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General Machine Learning · Unsupervised and Semi-supervised Learning

Pan Du, Zhao, Xinai Lu, Nian Liu, Zhikai Li, Chaoyu Gong, Suyun Zhao, Hong Chen, Cuiping Li, Kai Wang 等

Class distribution mismatch (CDM) refers to the discrepancy between class distributions in training data and target tasks. Previous methods address this by designing classifiers to categorize classes known during training, while grouping unknown or new classes into an "other" category. However, they focus on semi-supervised scenarios and heavily rely on labeled data, limiting their applicability and performance. To address this, we propose Unsupervised Learning for Class Distribution Mismatch (UCDM), which constructs positive-negative pairs from unlabeled data for classifier training. Our approach randomly samples images and uses a diffusion model to add or erase semantic classes, synthesizing diverse training pairs. Additionally, we introduce a confidence-based labeling mechanism that iteratively assigns pseudo-labels to valuable real-world data and incorporates them into the training process. Extensive experiments on three datasets demonstrate UCDM’s superiority over previous semi-supervised methods. Specifically, with a 60\% mismatch proportion on Tiny-ImageNet dataset, our approach, without relying on labeled data, surpasses OpenMatch (with 40 labels per class) by 35.1%, 63.7%, and 72.5% in classifying known, unknown, and new classes.

Reinforcement Learning · Deep RL

Walter Mayor, Johan Obando-Ceron, Aaron Courville, Pablo Samuel Castro

The use of parallel actors for data collection has been an effective technique used in reinforcement learning (RL) algorithms. The manner in which data is collected in these algorithms, controlled via the number of parallel environments and the rollout length, induces a form of bias-variance trade-off; the number of training passes over the collected data, on the other hand, must strike a balance between sample efficiency and overfitting. We conduct an empirical analysis of these trade-offs on PPO, one of the most popular RL algorithms that uses parallel actors, and establish connections to network plasticity and, more generally, optimization stability. We examine its impact on network architectures, as well as the hyper-parameter sensitivity when scaling data. Our analyses indicate that larger dataset sizes can increase final performance across a variety of settings, and that scaling parallel environments is more effective than increasing rollout lengths. These findings highlight the critical role of data collection strategies in improving agent performance.

Applications · Everything Else

Vint Lee, Minh Nguyen, Leena Elzeiny, Chun Deng, Pieter Abbeel, Wawrzynek

Macro placement is a vital step in digital circuit design that defines the physical location of large collections of components, known as macros, on a 2D chip. Because key performance metrics of the chip are determined by the placement, optimizing it is crucial. Existing learning-based methods typically fall short because of their reliance on reinforcement learning (RL), which is slow and struggles to generalize, requiring online training on each new circuit. Instead, we train a diffusion model capable of placing new circuits zero-shot, using guided sampling in lieu of RL to optimize placement quality. To enable such models to train at scale, we designed a capable yet efficient architecture for the denoising model, and propose a novel algorithm to generate large synthetic datasets for pre-training. To allow zero-shot transfer to real circuits, we empirically study the design decisions of our dataset generation algorithm, and identify several key factors enabling generalization. When trained on our synthetic data, our models generate high-quality placements on unseen, realistic circuits, achieving competitive performance on placement benchmarks compared to state-of-the-art methods.

Social Aspects · Accountability, Transparency, and Interpretability

Feifei Li, Mi Zhang, Zhaoxiang Wang, Min Yang

Interpretability of point cloud (PC) models becomes imperative given their deployment in safety-critical scenarios such as autonomous vehicles. We focus on attributing PC model outputs to interpretable critical concepts, defined as meaningful subsets of the input point cloud.To enable human-understandable diagnostics of model failures, an ideal critical subset should be *faithful* (preserving points that causally influence predictions) and *conceptually coherent* (forming semantically meaningful structures that align with human perception).We propose InfoCons, an explanation framework that applies information-theoretic principles to decompose the point cloud into 3D concepts, enabling the examination of their causal effect on model predictions with learnable priors.We evaluate InfoCons on synthetic datasets for classification, comparing it qualitatively and quantitatively with four baselines. We further demonstrate its scalability and flexibility on two real-world datasets and in two applications that utilize critical scores of PC.

General Machine Learning · Evaluation

Roman Plaud, Alexandre Perez-Lebel, Matthieu Labeau, Antoine Saillenfest, Thomas Bonald

Hierarchical classification offers an approach to incorporate the concept of mistake severity by leveraging a structured, labeled hierarchy. However, decoding in such settings frequently relies on heuristic decision rules, which may not align with task-specific evaluation metrics. In this work, we propose a framework for the optimal decoding of an output probability distribution with respectto a target metric. We derive optimal decision rules for increasingly complex prediction settings, providing universal algorithms when candidates are limited to the set of nodes. In the most general case of predicting a *subset of nodes*, we focus on rules dedicated to the hierarchical $\mathrm{hF}_{\beta}$ scores, tailored to hierarchical settings. To demonstrate the practical utility of our approach, we conductextensive empirical evaluations, showcasing the superiority of our proposed optimal strategies, particularly in underdetermined scenarios. These results highlight the potential of our methods to enhance the performance and reliability of hierarchical classifiers in real-world applications.

Reinforcement Learning · Batch/Offline

Hongtu Zhou, Ruiling Yang, Yakun Zhu, Haoqi Zhao, Hai Zhang, Di Zhang, Junqiao Zhao, Chen Ye, Changjun Jiang

Existing context-based offline meta-reinforcement learning (COMRL) methods primarily focus on task representation learning and given-context adaptation performance. They often assume that the adaptation context is collected using task-specific behavior policies or through multiple rounds of collection. However, in real applications, the context should be collected by a policy in a one-shot manner to ensure efficiency and safety. We find that intrinsic context ambiguity across multiple tasks and out-of-distribution (OOD) issues due to distribution shift significantly affect the performance of one-shot adaptation, which has been largely overlooked in most COMRL research. To address this problem, we propose using heteroscedastic uncertainty in representation learning to identify ambiguous and OOD contexts, and train an uncertainty-aware context collecting policy for effective one-shot online adaptation. The proposed method can be integrated into various COMRL frameworks, including classifier-based, reconstrution-based and contrastive learning-based approaches. Empirical evaluations on benchmark tasks show that our method can improve one-shot adaptation performance by up to 36% and zero-shot adaptation performance by up to 34% compared to existing baseline COMRL methods.

General Machine Learning · Representation Learning

Juan L. Gamella, Simon Bing, Jakob Runge

We evaluate methods for causal representation learning (CRL) on a simple, real-world system where these methods are expected to work. The system consists of a controlled optical experiment specifically built for this purpose, which satisfies the core assumptions of CRL and where the underlying causal factors---the inputs to the experiment---are known, providing a ground truth. We select methods representative of different approaches to CRL and find that they all fail to recover the underlying causal factors. To understand the failure modes of the evaluated algorithms, we perform an ablation on the data by substituting the real data-generating process with a simpler synthetic equivalent. The results reveal a reproducibility problem, as most methods already fail on this synthetic ablation despite its simple data-generating process. Additionally, we observe that common assumptions on the mixing function are crucial for the performance of some of the methods but do not hold in the real data. Our efforts highlight the contrast between the theoretical promise of the state of the art and the challenges in its application. We hope the benchmark serves as a simple, real-world sanity check to further develop and validate methodology, bridging the gap towards CRL methods that work in practice. We make all code and datasets publicly available at <anonymized>.

Applications · Chemistry, Physics, and Earth Sciences

Peter Eckmann, Dongxia Wu, Germano Heinzelmann, Michael Gilson, Rose Yu

Current generative models for drug discovery primarily use molecular docking as an oracle to guide the generation of active compounds. However, such models are often not useful in practice because even compounds with high docking scores do not consistently show real-world experimental activity. More accurate methods for activity prediction exist, such as molecular dynamics based binding free energy calculations, but they are too computationally expensive to use in a generative model. To address this challenge, we propose Multi-Fidelity Latent space Active Learning (MF-LAL), a generative modeling framework that integrates a set of oracles with varying cost-accuracy tradeoffs. Using active learning, we train a surrogate model for each oracle and use these surrogates to guide generation of compounds with high predicted activity. Unlike previous approaches that separately learn the surrogate model and generative model, MF-LAL combines the generative and multi-fidelity surrogate models into a single framework, allowing for more accurate activity prediction and higher quality samples. Our experiments on two disease-relevant proteins show that MF-LAL produces compounds with significantly better binding free energy scores than other single and multi-fidelity approaches (~50% improvement in mean binding free energy score). The code is available at https://github.com/Rose-STL-Lab/MF-LAL.

Reinforcement Learning · Batch/Offline

Ke Kaiqiang, qian lin, Zongkai Liu, Shenghong He, Chao Yu

Offline goal-conditioned reinforcement learning (GCRL) learns a goal-conditioned value function to train policies for diverse goals with pre-collected datasets. Hindsight experience replay addresses the issue of sparse rewards by treating intermediate states as goals but fails to complete goal-stitching tasks where achieving goals requires stitching different trajectories. While cross-trajectory sampling is a potential solution that associates states and goals belonging to different trajectories, we demonstrate that this direct method degrades performance in goal-conditioned tasks due to the overestimation of values on unconnected pairs. To this end, we propose Conservative Goal-Conditioned Implicit Value Learning (CGCIVL), a novel algorithm that introduces a penalty term to penalize value estimation for unconnected state-goal pairs and leverages the quasimetric framework to accurately estimate values for connected pairs. Evaluations on OGBench, a benchmark for offline GCRL, demonstrate that CGCIVL consistently surpasses state-of-the-art methods across diverse tasks.

Deep Learning · Large Language Models

Anhao Zhao, Fanghua Ye, Yingqi Fan, Junlong Tong, Jing Xiong, Zhiwei Fei, Hui Su, Anhao Zhao

Large language models (LLMs) achieve remarkable performance across tasks but incur substantial computational costs due to their deep, multi-layered architectures. Layer pruning has emerged as a strategy to alleviate these inefficiencies, but conventional static pruning methods overlook two critical dynamics inherent to LLM inference: (1) *horizontal dynamics*, where token-level heterogeneity demands context-aware pruning decisions, and (2) *vertical dynamics*, where the distinct functional roles of MLP and self-attention layers necessitate component-specific pruning policies. We introduce **SkipGPT**, a dynamic layer pruning framework designed to optimize computational resource allocation through two core innovations: (1) global token-aware routing to prioritize critical tokens and (2) decoupled pruning policies for MLP and self-attention components. To mitigate training instability, we propose a two-stage optimization paradigm: first, a disentangled training phase that learns routing strategies via soft parameterization to avoid premature pruning decisions, followed by parameter-efficient LoRA fine-tuning to restore performance impacted by layer removal. Extensive experiments demonstrate that SkipGPT reduces over 40% model parameters while matching or exceeding the performance of the original dense model across benchmarks. By harmonizing dynamic efficiency with preserved expressivity, SkipGPT advances the practical deployment of scalable, resource-aware LLMs. Our code is publicly available at: https://github.com/EIT-NLP/SkipGPT.

Theory · Online Learning and Bandits

Bianca Marin Moreno, Khaled Eldowa, Pierre Gaillard, Margaux Brégère, Nadia Oudjane

We study online learning in episodic finite-horizon Markov decision processes (MDPs) with convex objective functions, known as the concave utility reinforcement learning (CURL) problem. This setting generalizes RL from linear to convex losses on the state-action distribution induced by the agent’s policy. The non-linearity of CURL invalidates classical Bellman equations and requires new algorithmic approaches. We introduce the first algorithm achieving near-optimal regret bounds for online CURL without any prior knowledge on the transition function. To achieve this, we use a novel online mirror descent algorithm with variable constraint sets and a carefully designed exploration bonus. We then address for the first time a bandit version of CURL, where the only feedback is the value of the objective function on the state-action distribution induced by the agent's policy. We achieve a sub-linear regret bound for this more challenging problem by adapting techniques from bandit convex optimization to the MDP setting.

Deep Learning · Algorithms

Kaiwen Tang, Zhanglu Yan, Weng-Fai Wong

For reasons such as privacy, there are use cases for language models at the edge. This has given rise to small language models targeted for deployment in resource-constrained devices where energy efficiency is critical. Spiking neural networks (SNNs) offer a promising solution due to their energy efficiency, and there are already works on realizing transformer-based models on SNNs. However, key operations like softmax and layer normalization (LN) are difficult to implement on neuromorphic hardware, and many of these early works sidestepped them. To address these challenges, we introduce Sorbet, a transformer-based spiking language model that is more neuromorphic hardware-compatible. Sorbet incorporates a novel shifting-based softmax called PTsoftmax and a BitShifting-based PowerNorm (BSPN), both designed to replace the respective energy-intensive operations. By leveraging knowledge distillation and model quantization, Sorbet achieved a highly compressed binary weight model that maintains competitive performance while achieving $27.16\times$ energy savings compared to BERT. We validate Sorbet through extensive testing on the GLUE benchmark and a series of ablation studies, demonstrating its potential as an energy-efficient solution for language model inference. Our code is publicly available at [https://github.com/Kaiwen-Tang/Sorbet](https://github.com/Kaiwen-Tang/Sorbet)

Deep Learning · Large Language Models

Penghao Wu, Lewei Lu, Ziwei Liu

Large multimodal models excel in multimodal tasks but face significant computational challenges due to excessive visual tokens. Unlike token reduction methods that focus on token-level redundancy, we identify and study the computation-level redundancy on vision tokens to ensure no information loss. Our key insight is that vision tokens from the pretrained vision encoder do not necessarily require all the heavy operations (e.g., self-attention, FFNs) in decoder-only LMMs and could be processed more lightly with proper designs. We designed a series of experiments to discover and progressively squeeze out the vision-related computation redundancy. Based on our findings, we propose ProxyV, a novel approach that utilizes proxy vision tokens to alleviate the computational burden on original vision tokens. ProxyV enhances efficiency without compromising performance and can even yield notable performance gains in scenarios with more moderate efficiency improvements. Furthermore, the flexibility of ProxyV is demonstrated through its combination with token reduction methods to boost efficiency further.

Reinforcement Learning · Batch/Offline

Qin-Wen Luo, Ming-Kun Xie, Ye-Wen Wang, Sheng-Jun Huang

Offline reinforcement learning (RL) aims to learn an effective policy from a static dataset.To alleviate extrapolation errors, existing studies often uniformly regularize the value function or policy updates across all states.However, due to substantial variations in data quality, the fixed regularization strength often leads to a dilemma: Weak regularization strength fails to address extrapolation errors and value overestimation, while strong regularization strength shifts policy learning toward behavior cloning, impeding potential performance enabled by Bellman updates.To address this issue, we propose the selective state-adaptive regularization method for offline RL. Specifically, we introduce state-adaptive regularization coefficients to trust state-level Bellman-driven results, while selectively applying regularization on high-quality actions, aiming to avoid performance degradation caused by tight constraints on low-quality actions.By establishing a connection between the representative value regularization method, CQL, and explicit policy constraint methods, we effectively extend selective state-adaptive regularization to these two mainstream offline RL approaches.Extensive experiments demonstrate that the proposed method significantly outperforms the state-of-the-art approaches in both offline and offline-to-online settings on the D4RL benchmark. The implementation is available at https://github.com/QinwenLuo/SSAR.

Optimization · Discrete and Combinatorial Optimization

Nathaniel Lahn, Sharath Raghvendra, Emma Saarinen, Pouyan Shirzadian

The $p$-Wasserstein distance measures the cost of optimally transporting one distribution to another, where the cost of moving a unit mass from $a$ to $b$ is the $p^{th}$ power of the ground distance $\mathrm{d}(a,b)$ between them. Despite its strong theoretical properties, its use in practice -- especially for $p \ge 2$ -- is limited due to two key challenges: sensitivity to noise and a lack of scalable algorithms.We identify noise sensitivity as a key reason why some existing approximation algorithms for $p=1$ fail to generalize to $p \ge 2$ and then present new algorithms for approximating the $p$-Wasserstein distance and its variant. First, when $\mathrm{d}(\cdot,\cdot)$ is a metric, for any constant $p \ge 2$, we present a novel relative $O(\log n)$-approximation algorithm to compute the $p$-Wasserstein distance between any two discrete distributions of size $n$. The algorithm runs in $O(n^2 \log U\log \Delta\log n)$ time, where $\log U$ is the bit-length of the input probabilities and $\Delta$ is the ratio of the largest to the smallest pairwise distance. We use $p$ hierarchically well-separated trees to define a distance that approximates the $p$-Wasserstein cost within a factor of $O(\log n)$ and then present a simple primal-dual algorithm to compute the $p$-Wasserstein cost with respect to this distance. Second, due to the noise sensitivity of the $p$-Wasserstein distance, we show that existing combinatorial approaches require $\Omega(n^2/\delta^p)$ time to approximate the $p$-Wasserstein distance within an additive error of $\delta$. In contrast, we show that, for any arbitrary distance $\mathrm{d}(\cdot,\cdot)$, a recent noise-resistant variant of the $p$-Wasserstein distance, called the $p$-RPW distance, can be approximated in $O(n^2/\delta^3)$ time.

Social Aspects · Accountability, Transparency, and Interpretability

Robert Geirhos, Priyank Jaini, Austin Stone, Sourabh Medapati, Xi Yi, George Toderici, Abhijit Ogale, Jonathon Shlens

Training a neural network is a monolithic endeavor, akin to carving knowledge into stone: once the process is completed, editing the knowledge in a network is nearly impossible, since all information is distributed across the network's weights. We here explore a simple, compelling alternative by marrying the representational power of deep neural networks with the flexibility of a database. Decomposing the task of image classification into image similarity (from a pre-trained embedding) and search (via fast nearest neighbor retrieval from a knowledge database), we build a simple and flexible visual memory that has the following key capabilities: (1.) The ability to flexibly add data across scales: from individual samples all the way to entire classes and billion-scale data; (2.) The ability to remove data through unlearning and memory pruning; (3.) An interpretable decision-mechanism on which we can intervene to control its behavior. Taken together, these capabilities comprehensively demonstrate the benefits of an explicit visual memory. We hope that it might contribute to a conversation on how knowledge should be represented in deep vision models---beyond carving it in "stone" weights.

General Machine Learning · Transfer, Multitask and Meta-learning

Yun Qu, Cheems Wang, Yixiu Mao, Yiqin Lv, Xiangyang Ji

Task robust adaptation is a long-standing pursuit in sequential decision-making.Some risk-averse strategies, e.g., the conditional value-at-risk principle, are incorporated in domain randomization or meta reinforcement learning to prioritize difficult tasks in optimization, which demand costly intensive evaluations.The efficiency issue prompts the development of robust active task sampling to train adaptive policies, where risk-predictive models can surrogate policy evaluation. This work characterizes robust active task sampling as a secret Markov decision process, posits theoretical and practical insights, and constitutes robustness concepts in risk-averse scenarios.Importantly, we propose an easy-to-implement method, referred to as Posterior and Diversity Synergized Task Sampling (PDTS), to accommodate fast and robust sequential decision-making.Extensive experiments show that PDTS unlocks the potential of robust active task sampling, significantly improves the zero-shot and few-shot adaptation robustness in challenging tasks, and even accelerates the learning process under certain scenarios.

Deep Learning · Foundation Models

Siqi Kou, Jiachun Jin, Zhihong Liu, Chang Liu, Ye Ma, jian jia, Quan Chen, Peng Jiang, Zhijie Deng

We introduce Orthus, a unified multimodal model that excels in generating interleaved images and text from mixed-modality inputs by simultaneously handling discrete text tokens and continuous image features under the \textbf{AR} modeling principle. The continuous treatment of visual signals minimizes the information loss while the fully AR formulation renders the characterization of the correlation between modalities straightforward. Orthus leverages these advantages through its modality-specific heads---one regular language modeling (LM) head predicts discrete text tokens and one diffusion head generates continuous image features. We devise an efficient strategy for building Orthus---by substituting the Vector Quantization (VQ) operation in the existing unified AR model with a soft alternative, introducing a diffusion head, and tuning the added modules to reconstruct images, we can create an Orthus-base model effortlessly (e.g., within 72 A100 GPU hours). Orthus-base can further embrace post-training to craft lengthy interleaved image-text, reflecting the potential for handling intricate real-world tasks. For visual understanding and generation, Orthus achieves a GenEval score of 0.58 and an MME-P score of 1265.8 using 7B parameters, outperforming competing baselines including Show-o and Chameleon.

Deep Learning · Generative Models and Autoencoders

Bowen Zheng, Tianming Yang

Diffusion distillation is a widely used technique to reduce the sampling cost of diffusion models, yet it often requires extensive training, and the student performance tends to be degraded. Recent studies show that incorporating a GAN objective may alleviate these issues, yet the underlying mechanism remains unclear. In this work, we first identify a key limitation of distillation: mismatched step sizes and parameter numbers between the teacher and the student model lead them to converge to different local minima, rendering direct imitation suboptimal. We further demonstrate that a standalone GAN objective, without relying a distillation loss, overcomes this limitation and is sufficient to convert diffusion models into efficient one-step generators. Based on this finding, we propose that diffusion training may be viewed as a form of generative pre-training, equipping models with capabilities that can be unlocked through lightweight GAN fine-tuning. Supporting this view, we create a one-step generation model by fine-tuning a pre-trained model with 85% of parameters frozen, achieving strong performance with only 0.2M images and near-SOTA results with 5M images. We further present a frequency-domain analysis that may explain the one-step generative capability gained in diffusion training. Overall, our work provides a new perspective for diffusion training, highlighting its role as a powerful generative pre-training process, which can be the basis for building efficient one-step generation models.

Applications · Health / Medicine

Alex Velez-Arce, Marinka Zitnik

Existing biomedical benchmarks do not provide end-to-end infrastructure for training, evaluation, and inference of models that integrate multimodal biological data and a broad range of machine learning tasks in therapeutics. We present PyTDC, an open-source machine-learning platform providing streamlined training, evaluation, and inference software for multimodal biological AI models. PyTDC unifies distributed, heterogeneous, continuously updated data sources and model weights and standardizes benchmarking and inference endpoints. This paper discusses the components of PyTDC's architecture and, to our knowledge, the first-of-its-kind case study on the introduced single-cell drug-target nomination ML task. We find state-of-the-art methods in graph representation learning and domain-specific methods from graph theory perform poorly on this task. Though we find a context-aware geometric deep learning method that outperforms the evaluated SoTA and domain-specific baseline methods, the model is unable to generalize to unseen cell types or incorporate additional modalities, highlighting PyTDC's capacity to facilitate an exciting avenue of research developing multimodal, context-aware, foundation models for open problems in biomedical AI.