论文检索

Reinforcement Learning · Deep RL

Bryan L. M. de Oliveira, Luana G. B. Martins, Bruno Brandão, Murilo L. da Luz, Telma Woerle de Lima Soares, Luckeciano C. Melo

Effective visual representation learning is crucial for reinforcement learning (RL) agents to extract task-relevant information from raw sensory inputs and generalize across diverse environments. However, existing RL benchmarks lack the ability to systematically evaluate representation learning capabilities in isolation from other learning challenges. To address this gap, we introduce the Sliding Puzzles Gym (SPGym), a novel benchmark that transforms the classic 8-tile puzzle into a visual RL task with images drawn from arbitrarily large datasets. SPGym's key innovation lies in its ability to precisely control representation learning complexity through adjustable grid sizes and image pools, while maintaining fixed environment dynamics, observation, and action spaces. This design enables researchers to isolate and scale the visual representation challenge independently of other learning components. Through extensive experiments with model-free and model-based RL algorithms, we uncover fundamental limitations in current methods' ability to handle visual diversity. As we increase the pool of possible images, all algorithms exhibit in- and out-of-distribution performance degradation, with sophisticated representation learning techniques often underperforming simpler approaches like data augmentation. These findings highlight critical gaps in visual representation learning for RL and establish SPGym as a valuable tool for driving progress in robust, generalizable decision-making systems.

Deep Learning · Large Language Models

Ali Modarressi, Hanieh Deilamsalehy, Franck Dernoncourt, Trung Bui, Ryan A Rossi, Seunghyun Yoon, Hinrich Schuetze

Recent large language models (LLMs) support long contexts ranging from 128K to 1M tokens. A popular method for evaluating these capabilities is the needle-in-a-haystack (NIAH) test, which involves retrieving a "needle" (relevant information) from a "haystack" (long irrelevant context). Extensions of this approach include increasing distractors, fact chaining, and in-context reasoning. However, in these benchmarks, models can exploit existing literal matches between the needle and haystack to simplify the task. To address this, we introduce NoLiMa, a benchmark extending NIAH with a carefully designed needle set, where questions and needles have minimal lexical overlap, requiring models to infer latent associations to locate the needle within the haystack. We evaluate 13 popular LLMs that claim to support contexts of at least 128K tokens. While they perform well in short contexts (<1K), performance degrades significantly as context length increases. At 32K, for instance, 11 models drop below 50% of their strong short-length baselines. Even GPT-4o, one of the top-performing exceptions, experiences a reduction from an almost-perfect baseline of 99.3% to 69.7%. Our analysis suggests these declines stem from the increased difficulty the attention mechanism faces in longer contexts when literal matches are absent, making it harder to retrieve relevant information. Even models enhanced with reasoning capabilities or CoT prompting struggle to maintain performance in long contexts.We publicly release the dataset and evaluation code at https://github.com/adobe-research/NoLiMa.

Applications · Health / Medicine

Kian Kenyon-Dean, Zitong Jerry Wang, John Urbanik, Konstantin Donhauser, Jason Hartford, Saber Saberian, Nil Sahin, Ihab Bendidi, Safiye Celik, Juan Vera 等

Deriving insights from experimentally generated datasets requires methods that can account for random and systematic measurement errors and remove them in order to accurately represent the underlying effects of the conditions being tested. Here we present a framework for pretraining on large-scale microscopy datasets that includes three steps: (1) curating a set of diverse and self-consistent training samples, (2) scaling training of an appropriate foundation model architecture on this dataset, (3) evaluating intermediate layers of the trained model to identify the best representation for downstream tasks. Using this strategy, we present the largest foundation model for cell microscopy data to our knowledge, a new 1.9 billion-parameter ViT-G/8 MAE trained on over 8 billion microscopy image crops. Compared to a previous published ViT-L/8 MAE, our new model achieves a 60\% improvement in linear separability of genetic perturbations and obtains the best overall performance on whole-genome relationship recall, batch correction replicate consistency, and compound-gene activity prediction benchmarks.

Deep Learning · Large Language Models

Minghao Wu, Thuy-Trang Vu, Lizhen Qu, Reza Haffari

The performance of large language models (LLMs) is strongly influenced by the quality and diversity of data used during supervised fine-tuning (SFT). However, current data selection methods often prioritize one aspect over the other, resulting in suboptimal training outcomes. To address this, we formulate data selection as a set cover problem and present GraphFilter, a novel approach that balances both quality and diversity in data selection. GraphFilter models the dataset as a bipartite graph connecting sentences to their constituent n-grams, then employs a priority function that combines quality and diversity metrics multiplicatively. GraphFilter iteratively selects sentences with the highest priority, removes covered n-grams from the bipartite graph, and recomputes priorities to reflect the changing data landscape. We validate GraphFilter using three model backbones across six widely-used benchmarks, demonstrating that it outperforms nine existing baselines in both model performance and computational efficiency. Further analysis shows that our design choices lead to more effective subset selection, underscores the value of instruction diversity, and provides insights into how quality and diversity interact with different subset sizes.

General Machine Learning · Supervised Learning

Kei Sen Fong, Mehul Motani

Symbolic Regression (SR) algorithms select expressions based on prediction performance while also keeping the expression lengths short to produce explainable white box models. In this context, SR algorithms can be evaluated by measuring the extent to which the expressions discovered are Pareto-optimal, in the sense of having the best R-squared score for a given expression length. This evaluation is most commonly done based on relative performance, in the sense that an SR algorithm is judged on whether it Pareto-dominates other SR algorithms selected in the analysis, without any indication on efficiency or attainable limits. In this paper, we explore absolute Pareto-optimal (APO) solutions instead, which have the optimal tradeoff between the multiple SR objectives, for 34 datasets in the widely-used SR benchmark, SRBench, by performing exhaustive search. Additionally, we include comparisons between eight numerical optimization methods. We extract, for every dataset, an APO front of expressions that can serve as a universal baseline for SR algorithms that informs researchers of the best attainable performance for selected sizes. The APO fronts provided serves as an important benchmark and performance limit for SR algorithms and is made publicly available at: https://github.com/kentridgeai/SRParetoFronts

Deep Learning · Other Representation Learning

Yafei YANG, Zihui Zhang, Bo Yang

We study the challenging problem of unsupervised multi-object segmentation on single images. Existing methods, which rely on image reconstruction objectives to learn objectness or leverage pretrained image features to group similar pixels, often succeed only in segmenting simple synthetic objects or discovering a limited number of real-world objects. In this paper, we introduce unMORE, a novel two-stage pipeline designed to identify many complex objects in real-world images. The key to our approach involves explicitly learning three levels of carefully defined object-centric representations in the first stage. Subsequently, our multi-object reasoning module utilizes these learned object priors to discover multiple objects in the second stage. Notably, this reasoning module is entirely network-free and does not require human labels. Extensive experiments demonstrate that unMORE significantly outperforms all existing unsupervised methods across 6 real-world benchmark datasets, including the challenging COCO dataset, achieving state-of-the-art object segmentation results. Remarkably, our method excels in crowded images where all baselines collapse. Our code and data are available at https://github.com/vLAR-group/unMORE.

Applications · Social Sciences

Rashid Mushkani, Perampalli Shravan Nayak, Hugo Berard, Allison Cohen, Shin Koseki, Hadrien Bertrand

We introduce the *Local Intersectional Visual Spaces* (LIVS) dataset, a benchmark for multi-criteria alignment, developed through a two-year participatory process with 30 community organizations to support the pluralistic alignment of text-to-image (T2I) models in inclusive urban planning. The dataset encodes 37,710 pairwise comparisons across 13,462 images, structured along six criteria—Accessibility, Safety, Comfort, Invitingness, Inclusivity, and Diversity—derived from 634 community-defined concepts. Using Direct Preference Optimization (DPO), we fine-tune Stable Diffusion XL to reflect multi-criteria spatial preferences and evaluate the LIVS dataset and the fine-tuned model through four case studies: (1) DPO increases alignment with annotated preferences, particularly when annotation volume is high; (2) preference patterns vary across participant identities, underscoring the need for intersectional data; (3) human-authored prompts generate more distinctive visual outputs than LLM-generated ones, influencing annotation decisiveness; and (4) intersectional groups assign systematically different ratings across criteria, revealing the limitations of single-objective alignment. While DPO improves alignment under specific conditions, the prevalence of neutral ratings indicates that community values are heterogeneous and often ambiguous. LIVS provides a benchmark for developing T2I models that incorporate local, stakeholder-driven preferences, offering a foundation for context-aware alignment in spatial design.

Applications · Everything Else

Pratinav Seth, Michelle Lin, BREFO YAW, Jade Boutot, Mary Kang, David Rolnick

Millions of abandoned oil and gas wells are scattered across the world, leaching methane into the atmosphere and toxic compounds into the groundwater. Many of these locations are unknown, preventing the wells from being plugged and their polluting effects averted. Remote sensing is a relatively unexplored tool for pinpointing abandoned wells at scale. We introduce the first large-scale Benchmark dataset for this problem, leveraging high-resolution multi-spectral satellite imagery from Planet Labs. Our curated Dataset comprises over 213,000 wells (abandoned, suspended, and active) from Alberta, a region with especially high well density, sourced from the Alberta Energy Regulator and verified by domain experts. We evaluate baseline algorithms for well detection and segmentation, showing the promise of computer vision approaches but also significant room for improvement.

General Machine Learning · Everything Else

Alessandro Licciardi, Davide Leo, Eros Fanì, Barbara Caputo, Marco Ciccone

Federated Learning (FL) emerged as a decentralized paradigm to train models while preserving privacy. However, conventional FL struggles with data heterogeneity and class imbalance, which degrade model performance.Clustered FL balances personalization and decentralized training by grouping clients with analogous data distributions, enabling improved accuracy while adhering to privacy constraints. This approach effectively mitigates the adverse impact of heterogeneity in FL.In this work, we propose a novel clustering method for FL, **FedGWC** (Federated Gaussian Weighting Clustering), which groups clients based on their data distribution, allowing training of a more robust and personalized model on the identified clusters. **FedGWC** identifies homogeneous clusters by transforming individual empirical losses to model client interactions with a Gaussian reward mechanism. Additionally, we introduce the *Wasserstein Adjusted Score*, a new clustering metric for FL to evaluate cluster cohesion with respect to the individual class distribution. Our experiments on benchmark datasets show that **FedGWC** outperforms existing FL algorithms in cluster quality and classification accuracy, validating the efficacy of our approach.

Deep Learning · Large Language Models

Bohan Lyu, Yadi Cao, Duncan Watson-Parris, Leon Bergen, Taylor Berg-Kirkpatrick, Rose Yu

Large Language Models (LLMs) demonstrate promising capabilities in solving scientific problems but often suffer from the issue of hallucination. While integrating LLMs with tools can mitigate this issue, models fine-tuned on tool usage become overreliant on them and incur unnecessary costs. Inspired by how human experts assess problem complexity before selecting solutions, we propose a novel two-component fine-tuning method, *Adapting while Learning* (AWL). In the first component *World Knowledge Learning* (WKL), LLMs internalize scientific knowledge by learning from tool-generated solutions. In the second component *Tool Usage Adaptation* (TUA), we categorize problems as easy or hard based on the model's accuracy, and train it to maintain direct reasoning for easy problems while switching to tools for hard ones. We validate our method on 6 scientific benchmark datasets across climate science, epidemiology, physics, and other domains. Compared to the original instruct model (8B), models post-trained with AWL achieve 29.11\% higher answer accuracy and 12.72\% better tool usage accuracy, even surpassing state-of-the-art models including GPT-4o and Claude-3.5 on 4 custom-created datasets. Our code is open-source at \url{https://github.com/Rose-STL-Lab/Adapting-While-Learning}.

Deep Learning · Large Language Models

Ping Yu, Weizhe Yuan, Olga Golovneva, Tianhao Wu, Sainbayar Sukhbaatar, JASON WESTON, Jing Xu

Training data quality is one of the most important drivers of final model quality. In this work, we introduce a method for evaluating data integrity based on the assumption that low-quality input prompts result in high variance and low quality responses. This is achieved by measuring the rejected response quality and the reward gap between the chosen and rejected preference pair. Our method, Rejecting Instruction Preferences (RIP) can be used to filter prompts from existing training sets, or to make high quality synthetic datasets, yielding large performance gains across various benchmarks compared to unfiltered data. Using Llama 3.1-8B-Instruct, RIP improves AlpacaEval2 LC Win Rate by 9.4%, Arena-Hard by 8.7%, and WildBench by 9.9%. Using Llama 3.3-70B-Instruct, RIP improves Arena-Hard from 67.5 to 82.9, from 18th place to 6th overall in the leaderboard.

Optimization · Large Scale, Parallel and Distributed

Niccolò Ajroldi, Antonio Orvieto, Jonas Geiping

Averaging checkpoints along the training trajectory is a simple yet powerful approach to improve the generalization performance of Machine Learning models and reduce training time. Motivated by these potential gains, and in an effort to fairly and thoroughly benchmark this technique, we present an extensive evaluation of averaging techniques in modern Deep Learning, which we perform using AlgoPerf, a large-scale benchmark for optimization algorithms. We investigate whether weight averaging can reduce training time, improve generalization, and replace learning rate decay, as suggested by recent literature. Our evaluation across seven architectures and datasets reveals that averaging significantly accelerates training and yields considerable efficiency gains across all considered workloads, at the price of a minimal implementation and memory cost, while mildly improving generalization. Finally, we explore the relationship between averaging and learning rate annealing and show that combining the two achieves optimal performance.

Deep Learning · Large Language Models

Changdae Oh, zhen fang, Shawn Im, Xuefeng Du, Sharon Li

Multimodal large language models (MLLMs) have shown promising capabilities but struggle under distribution shifts, where evaluation data differ from instruction tuning distributions. Although previous works have provided empirical evaluations, we argue that establishing a formal framework that can characterize and quantify the risk of MLLMs is necessary to ensure the safe and reliable application of MLLMs in the real world. By taking an information-theoretic perspective, we propose the first theoretical framework that enables the quantification of the maximum risk of MLLMs under distribution shifts. Central to our framework is the introduction of Effective Mutual Information (EMI), a principled metric that quantifies the relevance between input queries and model responses. We derive an upper bound for the EMI difference between in-distribution (ID) and out-of-distribution (OOD) data, connecting it to visual and textual distributional discrepancies.Extensive experiments on real benchmark datasets, spanning 61 shift scenarios, empirically validate our theoretical insights.

Deep Learning · Large Language Models

Hyeong Kyu Choi, Maxim Khanov, Hongxin Wei, Sharon Li

Dataset contamination, where evaluation datasets overlap with pre-training corpora, inflates performance metrics and undermines the reliability of model evaluations. Measuring dataset contamination thus becomes essential to ensure that performance evaluations genuinely reflect a model's ability to generalize to unseen data, rather than relying on memorized examples. To address this problem, we propose Kernel Divergence Score (KDS), a novel method that evaluates dataset contamination by computing the divergence between the kernel similarity matrix of sample embeddings, before and after fine-tuning on the benchmark dataset. Leveraging the insight that fine-tuning affects unseen samples more significantly than seen ones, KDS provides a reliable measure of contamination. Through extensive experiments on controlled contamination scenarios, KDS demonstrates a near-perfect correlation with contamination levels and outperforms existing baselines. Additionally, we perform comprehensive ablation studies to analyze the impact of key design choices, providing deeper insights into the components and effectiveness of KDS. These ablations highlight the importance of leveraging fine-grained kernel-based information and confirm the reliability of the proposed framework across diverse datasets and settings.Code is released in https://github.com/deeplearning-wisc/kernel-divergence-score.

Position · Methodology

Maya Bechler-Speicher, Ben Finkelshtein, Fabrizio Frasca, Luis Müller, Jan M Tönshoff, Antoine Siraudin, Viktor Zaverkin, Michael Bronstein, Mathias Niepert, Bryan Perozzi 等

While machine learning on graphs has demonstrated promise in drug design and molecular property prediction, significant benchmarking challenges hinder its further progress and relevance. Current benchmarking practices often lack focus on transformative, real-world applications, favoring narrow domains like two-dimensional molecular graphs over broader, impactful areas such as combinatorial optimization, databases, or chip design. Additionally, many benchmark datasets poorly represent the underlying data, leading to inadequate abstractions and misaligned use cases. Fragmented evaluations and an excessive focus on accuracy further exacerbate these issues, incentivizing overfitting rather than fostering generalizable insights. These limitations have prevented the development of truly useful graph foundation models. This position paper calls for a paradigm shift toward more meaningful benchmarks, rigorous evaluation protocols, and stronger collaboration with domain experts to drive impactful and reliable advances in graph learning research, unlocking the potential of graph learning.

Applications · Chemistry, Physics, and Earth Sciences

Benson Chen, Tomasz Danel, Gabriel Dreiman, Patrick McEnaney, Nikhil Jain, Kirill Novikov, Spurti Akki, Joshua L. Turnbull, Virja Pandya, Boris Belotserkovskii 等

DNA-Encoded Libraries (DELs) represent a transformative technology in drug discovery, facilitating the high-throughput exploration of vast chemical spaces. Despite their potential, the scarcity of publicly available DEL datasets presents a bottleneck for the advancement of machine learning methodologies in this domain. To address this gap, we introduce KinDEL, one of the largest publicly accessible DEL datasets and the first one that includes binding poses from molecular docking experiments. Focused on two kinases, Mitogen-Activated Protein Kinase 14 (MAPK14) and Discoidin Domain Receptor Tyrosine Kinase 1 (DDR1), KinDEL includes 81 million compounds, offering a rich resource for computational exploration. Additionally, we provide comprehensive biophysical assay validation data, encompassing both on-DNA and off-DNA measurements, which we use to evaluate a suite of machine learning techniques, including novel structure-based probabilistic models. We hope that our benchmark, encompassing both 2D and 3D structures, will help advance the development of machine learning models for data-driven hit identification using DELs.

General Machine Learning · Clustering

Yazhou Ren, Junlong Ke, Zichen Wen, Tianyi Wu, Yang Yang, Xiaorong Pu, Lifang He

Multi-view clustering has gained significant attention for integrating multi-view information in multimedia applications. With the growing complexity of graph data, multi-view graph clustering (MVGC) has become increasingly important. Existing methods primarily use Graph Neural Networks (GNNs) to encode structural and feature information, but applying GNNs within contrastive learning poses specific challenges, such as integrating graph data with node features and handling both homophilic and heterophilic graphs. To address these challenges, this paper introduces Node-Guided Contrastive Encoding (NGCE), a novel MVGC approach that leverages node features to guide embedding generation. NGCE enhances compatibility with GNN filtering, effectively integrates homophilic and heterophilic information, and strengthens contrastive learning across views. Extensive experiments demonstrate its robust performance on six homophilic and heterophilic multi-view benchmark datasets.

Deep Learning · Generative Models and Autoencoders

Zhicheng Zhang, Wuyou Xia, Chenxi Zhao, Zhou Yan, Xiaoqiang Liu, Yongjie Zhu, Wenyu Qin, Pengfei Wan, Di ZHANG, Jufeng Yang

Multimodal large language models (MLLMs) recently showed strong capacity in integrating data among multiple modalities, empowered by generalizable attention architecture. Advanced methods predominantly focus on language-centric tuning while less exploring multimodal tokens mixed through attention, posing challenges in high-level tasks that require fine-grained cognition and emotion understanding. In this work, we identify the attention deficit disorder problem in multimodal learning, caused by inconsistent cross-modal attention and layer-by-layer decayed attention activation. To address this, we propose a novel attention mechanism, termed MOdular Duplex Attention (MODA), simultaneously conducting the inner-modal refinement and inter-modal interaction. MODA employs a correct-after-align strategy to effectively decouple modality alignment from cross-layer token mixing. In the alignment phase, tokens are mapped to duplex modality spaces based on the basis vectors, enabling the interaction between visual and language modality. Further, the correctness of attention scores is ensured through adaptive masked attention, which enhances the model's flexibility by allowing customizable masking patterns for different modalities. Extensive experiments on 21 benchmark datasets verify the effectiveness of MODA in perception, cognition, and emotion tasks.

Deep Learning · Large Language Models

Yongchao Chen, Yilun Hao, Yueying Liu, Yang Zhang, Chuchu Fan

Existing methods fail to effectively steer Large Language Models (LLMs) between textual reasoning and code generation, leaving symbolic computing capabilities underutilized. We introduce CodeSteer, an effective method for guiding LLM code/text generation. We construct a comprehensive benchmark SymBench comprising 37 symbolic tasks with adjustable complexity and also synthesize datasets of 12k multi-turn guidance/generation trajectories and 5.5k guidance comparison pairs. We fine-tune the Llama-3-8B model with a newly designed multi-turn supervised fine-tuning (SFT) and direct preference optimization (DPO). The resulting model, CodeSteerLLM, augmented with the proposed symbolic and self-answer checkers, effectively guides the code/text generation of larger models. Augmenting GPT-4o with CodeSteer raises its average performance score from 53.3 to 86.4, even outperforming the existing best LLM OpenAI o1 (82.7), o1-preview (74.8), and DeepSeek R1 (76.8) across all 37 tasks (28 seen, 9 unseen). Trained for GPT-4o, CodeSteer demonstrates superior generalizability, providing an average 41.8 performance boost on Claude, Mistral, and GPT-3.5. CodeSteer-guided LLMs fully harness symbolic computing to maintain strong performance on highly complex tasks. Models, Datasets, and Codes are available at https://github.com/yongchao98/CodeSteer-v1.0 and https://huggingface.co/yongchao98.

Deep Learning · Graph Neural Networks

Nicolas Lell, Ansgar Scherp

Shallow node embeddings like node2vec (N2V) can be used for nodes without features or to supplement existing features with structure-based information.Embedding methods like N2V are limited in their application on new nodes, which restricts them to the transductive setting where the entire graph, including the test nodes, is available during training.We propose inductive node2vec (iN2V), which combines a post-hoc procedure to compute embeddings for nodes unseen during training and modifications to the original N2V training procedure to prepare the embeddings for this post-hoc procedure.We conduct experiments on several benchmark datasets and demonstrate that iN2V is an effective approach to bringing transductive embeddings to an inductive setting.Using iN2V embeddings improves node classification by 1 point on average, with up to 6 points of improvement depending on the dataset and the number of unseen nodes.Our iN2V is a plug-in approach to create new or enrich existing embeddings. It can also be combined with other embedding methods, making it a versatile approach for inductive node representation learning. Code to reproduce the results is available at https://github.com/Foisunt/iN2V.