Daily Papers

We introduce a Three-Dimensional Convolutional Variational Autoencoder (3D-CVAE) for automated anomaly detection in Electron Energy Loss Spectroscopy Spectrum Imaging (EELS-SI) data. Our approach leverages the full three-dimensional structure of EELS-SI data to detect subtle spectral anomalies while preserving both spatial and spectral correlations across the datacube. By employing negative log-likelihood loss and training on bulk spectra, the model learns to reconstruct bulk features characteristic of the defect-free material. In exploring methods for anomaly detection, we evaluated both our 3D-CVAE approach and Principal Component Analysis (PCA), testing their performance using Fe L-edge peak shifts designed to simulate material defects. Our results show that 3D-CVAE achieves superior anomaly detection and maintains consistent performance across various shift magnitudes. The method demonstrates clear bimodal separation between normal and anomalous spectra, enabling reliable classification. Further analysis verifies that lower dimensional representations are robust to anomalies in the data. While performance advantages over PCA diminish with decreasing anomaly concentration, our method maintains high reconstruction quality even in challenging, noise-dominated spectral regions. This approach provides a robust framework for unsupervised automated detection of spectral anomalies in EELS-SI data, particularly valuable for analyzing complex material systems.

Proteins are essential macromolecules defined by their amino acid sequences, which determine their three-dimensional structures and, consequently, their functions in all living organisms. Therefore, generative protein modeling necessitates a multimodal approach to simultaneously model, understand, and generate both sequences and structures. However, existing methods typically use separate models for each modality, limiting their ability to capture the intricate relationships between sequence and structure. This results in suboptimal performance in tasks that requires joint understanding and generation of both modalities. In this paper, we introduce DPLM-2, a multimodal protein foundation model that extends discrete diffusion protein language model (DPLM) to accommodate both sequences and structures. To enable structural learning with the language model, 3D coordinates are converted to discrete tokens using a lookup-free quantization-based tokenizer. By training on both experimental and high-quality synthetic structures, DPLM-2 learns the joint distribution of sequence and structure, as well as their marginals and conditionals. We also implement an efficient warm-up strategy to exploit the connection between large-scale evolutionary data and structural inductive biases from pre-trained sequence-based protein language models. Empirical evaluation shows that DPLM-2 can simultaneously generate highly compatible amino acid sequences and their corresponding 3D structures eliminating the need for a two-stage generation approach. Moreover, DPLM-2 demonstrates competitive performance in various conditional generation tasks, including folding, inverse folding, and scaffolding with multimodal motif inputs, as well as providing structure-aware representations for predictive tasks.

3D reconstruction, which aims to recover the dense three-dimensional structure of a scene, is a cornerstone technology for numerous applications, including augmented/virtual reality, autonomous driving, and robotics. While traditional pipelines like Structure from Motion (SfM) and Multi-View Stereo (MVS) achieve high precision through iterative optimization, they are limited by complex workflows, high computational cost, and poor robustness in challenging scenarios like texture-less regions. Recently, deep learning has catalyzed a paradigm shift in 3D reconstruction. A new family of models, exemplified by DUSt3R, has pioneered a feed-forward approach. These models employ a unified deep network to jointly infer camera poses and dense geometry directly from an Unconstrained set of images in a single forward pass. This survey provides a systematic review of this emerging domain. We begin by dissecting the technical framework of these feed-forward models, including their Transformer-based correspondence modeling, joint pose and geometry regression mechanisms, and strategies for scaling from two-view to multi-view scenarios. To highlight the disruptive nature of this new paradigm, we contrast it with both traditional pipelines and earlier learning-based methods like MVSNet. Furthermore, we provide an overview of relevant datasets and evaluation metrics. Finally, we discuss the technology's broad application prospects and identify key future challenges and opportunities, such as model accuracy and scalability, and handling dynamic scenes.

Transformer architectures have proven to learn useful representations for protein classification and generation tasks. However, these representations present challenges in interpretability. In this work, we demonstrate a set of methods for analyzing protein Transformer models through the lens of attention. We show that attention: (1) captures the folding structure of proteins, connecting amino acids that are far apart in the underlying sequence, but spatially close in the three-dimensional structure, (2) targets binding sites, a key functional component of proteins, and (3) focuses on progressively more complex biophysical properties with increasing layer depth. We find this behavior to be consistent across three Transformer architectures (BERT, ALBERT, XLNet) and two distinct protein datasets. We also present a three-dimensional visualization of the interaction between attention and protein structure. Code for visualization and analysis is available at https://github.com/salesforce/provis.

Predicting which proteins interact together from amino-acid sequences is an important task. We develop a method to pair interacting protein sequences which leverages the power of protein language models trained on multiple sequence alignments, such as MSA Transformer and the EvoFormer module of AlphaFold. We formulate the problem of pairing interacting partners among the paralogs of two protein families in a differentiable way. We introduce a method called DiffPALM that solves it by exploiting the ability of MSA Transformer to fill in masked amino acids in multiple sequence alignments using the surrounding context. MSA Transformer encodes coevolution between functionally or structurally coupled amino acids. We show that it captures inter-chain coevolution, while it was trained on single-chain data, which means that it can be used out-of-distribution. Relying on MSA Transformer without fine-tuning, DiffPALM outperforms existing coevolution-based pairing methods on difficult benchmarks of shallow multiple sequence alignments extracted from ubiquitous prokaryotic protein datasets. It also outperforms an alternative method based on a state-of-the-art protein language model trained on single sequences. Paired alignments of interacting protein sequences are a crucial ingredient of supervised deep learning methods to predict the three-dimensional structure of protein complexes. DiffPALM substantially improves the structure prediction of some eukaryotic protein complexes by AlphaFold-Multimer, without significantly deteriorating any of those we tested. It also achieves competitive performance with using orthology-based pairing.

Knot diagrams are among the most common visual tools in topology. Computer programs now make it possible to draw, manipulate and render them digitally, which proves to be useful in knot theory teaching and research. Still, an openly available tool to manipulate knot diagrams in a real-time, interactive way is yet to be developed. We introduce a method of operating on the geometry of the knot diagram itself without any underlying three-dimensional structure that can underpin such an application. This allows us to directly interact with vector graphics knot diagrams while at the same time computing knot invariants in ways proposed by previous work. An implementation of this method is provided.

Protein folding is the intricate process by which a linear sequence of amino acids self-assembles into a unique three-dimensional structure. Protein folding kinetics is the study of pathways and time-dependent mechanisms a protein undergoes when it folds. Understanding protein kinetics is essential as a protein needs to fold correctly for it to perform its biological functions optimally, and a misfolded protein can sometimes be contorted into shapes that are not ideal for a cellular environment giving rise to many degenerative, neuro-degenerative disorders and amyloid diseases. Monitoring at-risk individuals and detecting protein discrepancies in a protein's folding kinetics at the early stages could majorly result in public health benefits, as preventive measures can be taken. This research proposes an efficient pipeline for predicting protein folding kinetics with high accuracy and low memory footprint. The deployed machine learning (ML) model outperformed the state-of-the-art ML models by 4.8% in terms of accuracy while consuming 327x lesser memory and being 7.3% faster.

The regulation of various cellular processes heavily relies on the protein complexes within a living cell, necessitating a comprehensive understanding of their three-dimensional structures to elucidate the underlying mechanisms. While neural docking techniques have exhibited promising outcomes in binary protein docking, the application of advanced neural architectures to multimeric protein docking remains uncertain. This study introduces SyNDock, an automated framework that swiftly assembles precise multimeric complexes within seconds, showcasing performance that can potentially surpass or be on par with recent advanced approaches. SyNDock possesses several appealing advantages not present in previous approaches. Firstly, SyNDock formulates multimeric protein docking as a problem of learning global transformations to holistically depict the placement of chain units of a complex, enabling a learning-centric solution. Secondly, SyNDock proposes a trainable two-step SE(3) algorithm, involving initial pairwise transformation and confidence estimation, followed by global transformation synchronization. This enables effective learning for assembling the complex in a globally consistent manner. Lastly, extensive experiments conducted on our proposed benchmark dataset demonstrate that SyNDock outperforms existing docking software in crucial performance metrics, including accuracy and runtime. For instance, it achieves a 4.5% improvement in performance and a remarkable millionfold acceleration in speed.

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their widespread adoption in the biomolecular domain has been limited by a lack of either systematic performance benchmarks or a unified toolkit for interacting with molecular data. To address this, we present ATOM3D, a collection of both novel and existing benchmark datasets spanning several key classes of biomolecules. We implement several classes of three-dimensional molecular learning methods for each of these tasks and show that they consistently improve performance relative to methods based on one- and two-dimensional representations. The specific choice of architecture proves to be critical for performance, with three-dimensional convolutional networks excelling at tasks involving complex geometries, graph networks performing well on systems requiring detailed positional information, and the more recently developed equivariant networks showing significant promise. Our results indicate that many molecular problems stand to gain from three-dimensional molecular learning, and that there is potential for improvement on many tasks which remain underexplored. To lower the barrier to entry and facilitate further developments in the field, we also provide a comprehensive suite of tools for dataset processing, model training, and evaluation in our open-source atom3d Python package. All datasets are available for download from https://www.atom3d.ai .

Structure-Based Drug Design (SBDD) is a powerful strategy in computational drug discovery, utilizing three-dimensional protein structures to guide the design of molecules with improved binding affinity. However, capturing complex protein-ligand interactions across multiple scales remains challenging, as current methods often overlook the hierarchical organization and intrinsic asymmetry of these interactions. To address these limitations, we propose MSCoD, a novel Bayesian updating-based generative framework for structure-based drug design. In our MSCoD, Multi-Scale Information Bottleneck (MSIB) was developed, which enables semantic compression at multiple abstraction levels for efficient hierarchical feature extraction. Furthermore, a multi-head cooperative attention (MHCA) mechanism was developed, which employs asymmetric protein-to-ligand attention to capture diverse interaction types while addressing the dimensionality disparity between proteins and ligands. Empirical studies showed that MSCoD outperforms state-of-the-art methods on the benchmark dataset. Case studies on challenging targets such as KRAS G12D further demonstrate its applicability in real-world scenarios. The code and data underlying this article are freely available at https://github.com/xulong0826/MSCoD.

Structural biology relies on accurate three-dimensional biomolecular structures to advance our understanding of biological functions, disease mechanisms, and therapeutics. While recent advances in deep learning have enabled the development of all-atom foundation models for molecular modeling and generation, existing approaches face challenges in generalization due to the multi-modal nature of atomic data and the lack of comprehensive analysis of training and sampling strategies. To address these limitations, we propose PharMolixFM, a unified framework for constructing all-atom foundation models based on multi-modal generative techniques. Our framework includes three variants using state-of-the-art multi-modal generative models. By formulating molecular tasks as a generalized denoising process with task-specific priors, PharMolixFM achieves robust performance across various structural biology applications. Experimental results demonstrate that PharMolixFM-Diff achieves competitive prediction accuracy in protein-small-molecule docking (83.9% vs. 90.2% RMSD < 2Å, given pocket) with significantly improved inference speed. Moreover, we explore the empirical inference scaling law by introducing more sampling repeats or steps. Our code and model are available at https://github.com/PharMolix/OpenBioMed.

This paper introduces M^{3}-20M, a large-scale Multi-Modal Molecular dataset that contains over 20 million molecules. Designed to support AI-driven drug design and discovery, M^{3}-20M is 71 times more in the number of molecules than the largest existing dataset, providing an unprecedented scale that can highly benefit training or fine-tuning large (language) models with superior performance for drug design and discovery. This dataset integrates one-dimensional SMILES, two-dimensional molecular graphs, three-dimensional molecular structures, physicochemical properties, and textual descriptions collected through web crawling and generated by using GPT-3.5, offering a comprehensive view of each molecule. To demonstrate the power of M^{3}-20M in drug design and discovery, we conduct extensive experiments on two key tasks: molecule generation and molecular property prediction, using large language models including GLM4, GPT-3.5, and GPT-4. Our experimental results show that M^{3}-20M can significantly boost model performance in both tasks. Specifically, it enables the models to generate more diverse and valid molecular structures and achieve higher property prediction accuracy than the existing single-modal datasets, which validates the value and potential of M^{3}-20M in supporting AI-driven drug design and discovery. The dataset is available at https://github.com/bz99bz/M-3.

Large deployable mesh reflectors are essential for space applications, providing precise reflecting surfaces for high-gain antennas used in satellite communications, Earth observation, and deep-space missions. During on-orbit missions, active shape adjustment and attitude control are crucial for maintaining surface accuracy and proper orientation for these reflectors, ensuring optimal performance. Preventing resonance through thorough dynamic modeling and vibration analysis is vital to avoid structural damage and ensure stability and reliability. Existing dynamic modeling approaches, such as wave and finite element methods, often fail to accurately predict dynamic responses due to the limited capability of handling three-dimensional reflectors or the oversimplification of cable members of a reflector. This paper proposes the Cartesian spatial discretization method for dynamic modeling and vibration analysis of cable-network structures in large deployable mesh reflectors. This method defines cable member positions as a summation of internal and boundary-induced terms within a global Cartesian coordinate system. Numerical simulation on a two-dimensional cable-network structure and a center-feed mesh reflector demonstrates the superiority of the proposed method over traditional approaches, highlighting its accuracy and versatility, and establishing it as a robust tool for analyzing three-dimensional complex reflector configurations.

To evaluate the variability of multi-phase flow properties of porous media at the pore scale, it is necessary to acquire a number of representative samples of the void-solid structure. While modern x-ray computer tomography has made it possible to extract three-dimensional images of the pore space, assessment of the variability in the inherent material properties is often experimentally not feasible. We present a novel method to reconstruct the solid-void structure of porous media by applying a generative neural network that allows an implicit description of the probability distribution represented by three-dimensional image datasets. We show, by using an adversarial learning approach for neural networks, that this method of unsupervised learning is able to generate representative samples of porous media that honor their statistics. We successfully compare measures of pore morphology, such as the Euler characteristic, two-point statistics and directional single-phase permeability of synthetic realizations with the calculated properties of a bead pack, Berea sandstone, and Ketton limestone. Results show that GANs can be used to reconstruct high-resolution three-dimensional images of porous media at different scales that are representative of the morphology of the images used to train the neural network. The fully convolutional nature of the trained neural network allows the generation of large samples while maintaining computational efficiency. Compared to classical stochastic methods of image reconstruction, the implicit representation of the learned data distribution can be stored and reused to generate multiple realizations of the pore structure very rapidly.

Agricultural applications such as yield prediction, precision agriculture and automated harvesting need systems able to infer the crop state from low-cost sensing devices. Proximal sensing using affordable cameras combined with computer vision has seen a promising alternative, strengthened after the advent of convolutional neural networks (CNNs) as an alternative for challenging pattern recognition problems in natural images. Considering fruit growing monitoring and automation, a fundamental problem is the detection, segmentation and counting of individual fruits in orchards. Here we show that for wine grapes, a crop presenting large variability in shape, color, size and compactness, grape clusters can be successfully detected, segmented and tracked using state-of-the-art CNNs. In a test set containing 408 grape clusters from images taken on a trellis-system based vineyard, we have reached an F 1 -score up to 0.91 for instance segmentation, a fine separation of each cluster from other structures in the image that allows a more accurate assessment of fruit size and shape. We have also shown as clusters can be identified and tracked along video sequences recording orchard rows. We also present a public dataset containing grape clusters properly annotated in 300 images and a novel annotation methodology for segmentation of complex objects in natural images. The presented pipeline for annotation, training, evaluation and tracking of agricultural patterns in images can be replicated for different crops and production systems. It can be employed in the development of sensing components for several agricultural and environmental applications.

Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type of normalizing flow that is tailored for modeling positions and orientations of multiple objects in three-dimensional space, such as molecules in a crystal. Our approach is based on two key ideas: first, we define smooth and expressive flows on the group of unit quaternions, which allows us to capture the continuous rotational motion of rigid bodies; second, we use the double cover property of unit quaternions to define a proper density on the rotation group. This ensures that our model can be trained using standard likelihood-based methods or variational inference with respect to a thermodynamic target density. We evaluate the method by training Boltzmann generators for two molecular examples, namely the multi-modal density of a tetrahedral system in an external field and the ice XI phase in the TIP4P water model. Our flows can be combined with flows operating on the internal degrees of freedom of molecules and constitute an important step towards the modeling of distributions of many interacting molecules.

Creating machines capable of understanding the world in 3D is essential in assisting designers that build and edit 3D environments and robots navigating and interacting within a three-dimensional space. Inspired by advances in language and image modeling, we investigate the potential of autoregressive models for a new modality: structured 3D scenes. To this end, we propose a unified LLM framework that aligns language, images, and 3D scenes and provide a detailed ''cookbook'' outlining critical design choices for achieving optimal training and performance addressing key questions related to data representation, modality-specific objectives, and more. We evaluate performance across four core 3D tasks -- rendering, recognition, instruction-following, and question-answering -- and four 3D datasets, synthetic and real-world. We extend our approach to reconstruct complex 3D object shapes by enriching our 3D modality with quantized shape encodings, and show our model's effectiveness on real-world 3D object recognition tasks. Project webpage: https://glab-caltech.github.io/kyvo/

We present MindGPT-4ov, a multimodal large language model (MLLM) that introduces a general post-training paradigm spanning data production, model training, and efficient deployment. It achieves state-of-the-art performance across multiple benchmarks at low cost, effectively enhancing the foundational capabilities of MLLMs and the generalization ability. Focusing on data construction, supervised fine-tuning strategies, and multimodal reinforcement learning methods, this work proposes three key innovations: (1) An information density-based data generation scheme, integrated with a dual-dimensional tree-structured label system, enabling automated generation of high-quality cross-domain data. (2) A collaborative curriculum supervised fine-tuning approach that balances the injection of domain-specific knowledge with the preservation of general capabilities. (3) A hybrid reinforcement learning paradigm that enhances reasoning ability while simultaneously addressing multi-objective optimization such as diversity exploration, maintenance of multimodal perception, and response conciseness. Moreover, we implement a series of infrastructure optimizations, such as 5D parallel training, operator optimization, and inference quantization to enhance training and inference efficiency while reducing the cost of domain adaptation. Experimental results demonstrate that the MindGPT-4ov model outperforms state-of-the-art models on benchmarks such as MMBench, MMStar, MathVision, and MathVista. In addition, MindGPT-4ov also demonstrates superior user experience in vertical domain tasks, enabling a seamless transition from academic research to industrial deployment. MindGPT-4ov provides a general post-training paradigm applicable to a wide range of MLLMs. The model weights, datasets, and code for the Qwen3-VL-based variants will be recently open-sourced to support the community's development of MLLMs.

Multimodal Large Language Models (MLLMs) increasingly excel at perception, understanding, and reasoning. However, current benchmarks inadequately evaluate their ability to perform these tasks continuously in dynamic, real-world environments. To bridge this gap, we introduce RTV-Bench, a fine-grained benchmark for MLLM real-time video analysis. RTV-Bench uses three key principles: (1) Multi-Timestamp Question Answering (MTQA), where answers evolve with scene changes; (2) Hierarchical Question Structure, combining basic and advanced queries; and (3) Multi-dimensional Evaluation, assessing the ability of continuous perception, understanding, and reasoning. RTV-Bench contains 552 diverse videos (167.2 hours) and 4,631 high-quality QA pairs. We evaluated leading MLLMs, including proprietary (GPT-4o, Gemini 2.0), open-source offline (Qwen2.5-VL, VideoLLaMA3), and open-source real-time (VITA-1.5, InternLM-XComposer2.5-OmniLive) models. Experiment results show open-source real-time models largely outperform offline ones but still trail top proprietary models. Our analysis also reveals that larger model size or higher frame sampling rates do not significantly boost RTV-Bench performance, sometimes causing slight decreases. This underscores the need for better model architectures optimized for video stream processing and long sequences to advance real-time video analysis with MLLMs. Our benchmark toolkit is available at: https://github.com/LJungang/RTV-Bench.

We study the problem of 3D object generation. We propose a novel framework, namely 3D Generative Adversarial Network (3D-GAN), which generates 3D objects from a probabilistic space by leveraging recent advances in volumetric convolutional networks and generative adversarial nets. The benefits of our model are three-fold: first, the use of an adversarial criterion, instead of traditional heuristic criteria, enables the generator to capture object structure implicitly and to synthesize high-quality 3D objects; second, the generator establishes a mapping from a low-dimensional probabilistic space to the space of 3D objects, so that we can sample objects without a reference image or CAD models, and explore the 3D object manifold; third, the adversarial discriminator provides a powerful 3D shape descriptor which, learned without supervision, has wide applications in 3D object recognition. Experiments demonstrate that our method generates high-quality 3D objects, and our unsupervisedly learned features achieve impressive performance on 3D object recognition, comparable with those of supervised learning methods.

Compressed Sensing (CS) significantly speeds up Magnetic Resonance Image (MRI) processing and achieves accurate MRI reconstruction from under-sampled k-space data. According to the current research, there are still several problems with dynamic MRI k-space reconstruction based on CS. 1) There are differences between the Fourier domain and the Image domain, and the differences between MRI processing of different domains need to be considered. 2) As three-dimensional data, dynamic MRI has its spatial-temporal characteristics, which need to calculate the difference and consistency of surface textures while preserving structural integrity and uniqueness. 3) Dynamic MRI reconstruction is time-consuming and computationally resource-dependent. In this paper, we propose a novel robust low-rank dynamic MRI reconstruction optimization model via highly under-sampled and Discrete Fourier Transform (DFT) called the Robust Depth Linear Error Decomposition Model (RDLEDM). Our method mainly includes linear decomposition, double Total Variation (TV), and double Nuclear Norm (NN) regularizations. By adding linear image domain error analysis, the noise is reduced after under-sampled and DFT processing, and the anti-interference ability of the algorithm is enhanced. Double TV and NN regularizations can utilize both spatial-temporal characteristics and explore the complementary relationship between different dimensions in dynamic MRI sequences. In addition, Due to the non-smoothness and non-convexity of TV and NN terms, it is difficult to optimize the unified objective model. To address this issue, we utilize a fast algorithm by solving a primal-dual form of the original problem. Compared with five state-of-the-art methods, extensive experiments on dynamic MRI data demonstrate the superior performance of the proposed method in terms of both reconstruction accuracy and time complexity.

3D lane detection is essential in autonomous driving as it extracts structural and traffic information from the road in three-dimensional space, aiding self-driving cars in logical, safe, and comfortable path planning and motion control. Given the cost of sensors and the advantages of visual data in color information, 3D lane detection based on monocular vision is an important research direction in the realm of autonomous driving, increasingly gaining attention in both industry and academia. Regrettably, recent advancements in visual perception seem inadequate for the development of fully reliable 3D lane detection algorithms, which also hampers the progress of vision-based fully autonomous vehicles. We believe that there is still considerable room for improvement in 3D lane detection algorithms for autonomous vehicles using visual sensors, and significant enhancements are needed. This review looks back and analyzes the current state of achievements in the field of 3D lane detection research. It covers all current monocular-based 3D lane detection processes, discusses the performance of these cutting-edge algorithms, analyzes the time complexity of various algorithms, and highlights the main achievements and limitations of ongoing research efforts. The survey also includes a comprehensive discussion of available 3D lane detection datasets and the challenges that researchers face but have not yet resolved. Finally, our work outlines future research directions and invites researchers and practitioners to join this exciting field.

Prompts are the interface for eliciting the capabilities of large language models (LLMs). Understanding their structure and components is critical for analyzing LLM behavior and optimizing performance. However, the field lacks a comprehensive framework for systematic prompt analysis and understanding. We introduce PromptPrism, a linguistically-inspired taxonomy that enables prompt analysis across three hierarchical levels: functional structure, semantic component, and syntactic pattern. We show the practical utility of PromptPrism by applying it to three applications: (1) a taxonomy-guided prompt refinement approach that automatically improves prompt quality and enhances model performance across a range of tasks; (2) a multi-dimensional dataset profiling method that extracts and aggregates structural, semantic, and syntactic characteristics from prompt datasets, enabling comprehensive analysis of prompt distributions and patterns; (3) a controlled experimental framework for prompt sensitivity analysis by quantifying the impact of semantic reordering and delimiter modifications on LLM performance. Our experimental results validate the effectiveness of our taxonomy across these applications, demonstrating that PromptPrism provides a foundation for refining, profiling, and analyzing prompts.

We develop information geometric techniques to understand the representations learned by deep networks when they are trained on different tasks using supervised, meta-, semi-supervised and contrastive learning. We shed light on the following phenomena that relate to the structure of the space of tasks: (1) the manifold of probabilistic models trained on different tasks using different representation learning methods is effectively low-dimensional; (2) supervised learning on one task results in a surprising amount of progress even on seemingly dissimilar tasks; progress on other tasks is larger if the training task has diverse classes; (3) the structure of the space of tasks indicated by our analysis is consistent with parts of the Wordnet phylogenetic tree; (4) episodic meta-learning algorithms and supervised learning traverse different trajectories during training but they fit similar models eventually; (5) contrastive and semi-supervised learning methods traverse trajectories similar to those of supervised learning. We use classification tasks constructed from the CIFAR-10 and Imagenet datasets to study these phenomena.

Recently, state-of-the-art approaches for pruning large pre-trained models (LPMs) have demonstrated that the training-free removal of non-critical residual blocks in Transformers is viable for reducing model size, achieving results that outperform previous training-free pruning approaches. Motivated by these findings, we extend BlockPruner (Zhong et al., 2024) and propose MultiPruner, a pruning approach that surpasses recent training-free pruning methods by adopting a multidimensional, iterative, fine-grained pruning strategy. In MultiPruner, multidimensional pruning reinstates the structural balance in block-pruned models by sequentially compressing along three dimensions: i) residual blocks, ii) channels of multilayer perceptrons (MLP), and iii) attention heads. This solution enhances zero-shot accuracy on downstream tasks compared to other techniques while improving model compression ratios, producing compressed models with fewer computing and memory requirements. Extensive experiments demonstrate the advantages of the proposed method across various large pre-trained models. The code and pruning configurations are available at https://github.com/IntelLabs/Hardware-Aware-Automated-Machine-Learning.

Graph Structure Learning (GSL) has recently garnered considerable attention due to its ability to optimize both the parameters of Graph Neural Networks (GNNs) and the computation graph structure simultaneously. Despite the proliferation of GSL methods developed in recent years, there is no standard experimental setting or fair comparison for performance evaluation, which creates a great obstacle to understanding the progress in this field. To fill this gap, we systematically analyze the performance of GSL in different scenarios and develop a comprehensive Graph Structure Learning Benchmark (GSLB) curated from 20 diverse graph datasets and 16 distinct GSL algorithms. Specifically, GSLB systematically investigates the characteristics of GSL in terms of three dimensions: effectiveness, robustness, and complexity. We comprehensively evaluate state-of-the-art GSL algorithms in node- and graph-level tasks, and analyze their performance in robust learning and model complexity. Further, to facilitate reproducible research, we have developed an easy-to-use library for training, evaluating, and visualizing different GSL methods. Empirical results of our extensive experiments demonstrate the ability of GSL and reveal its potential benefits on various downstream tasks, offering insights and opportunities for future research. The code of GSLB is available at: https://github.com/GSL-Benchmark/GSLB.

Mixture-of-Experts (MoE) enables efficient scaling of large language models by activating only a subset of experts per input token. However, deploying MoE-based models incurs significant memory overhead due to the need to retain all experts in memory. While structured pruning is promising to reduce memory costs, existing methods often show suboptimal performance and unstable degradation in three dimensions: model architectures, calibration data sources, and calibration sample sizes. This paper proposes Mixture-of-Novices-and-Experts (MoNE), a novel expert pruning method that replaces redundant experts with lightweight novices to achieve effective and robust model compression. MoNE evaluates expert redundancy based on two metrics: access frequency and output variance. Experts exhibiting low usage and stable outputs are pruned and replaced with lightweight novices-unbiased estimations of their original outputs-minimizing performance degradation. Extensive experiments demonstrate that MoNE consistently outperforms baseline methods with minimal accuracy degradation across the three dimensions, confirming its effectiveness and robustness. Notably, it improves the average zero shot accuracy across nine downstream tasks by up to 2.71 under 25\% pruning ratio and 3.61 under 50\% pruning. The code is available at https://github.com/zxgx/mode-pd.

Magnetic Resonance Imaging (MRI) is a widely-accepted imaging technique for knee injury analysis. Its advantage of capturing knee structure in three dimensions makes it the ideal tool for radiologists to locate potential tears in the knee. In order to better confront the ever growing workload of musculoskeletal (MSK) radiologists, automated tools for patients' triage are becoming a real need, reducing delays in the reading of pathological cases. In this work, we present the Efficiently-Layered Network (ELNet), a convolutional neural network (CNN) architecture optimized for the task of initial knee MRI diagnosis for triage. Unlike past approaches, we train ELNet from scratch instead of using a transfer-learning approach. The proposed method is validated quantitatively and qualitatively, and compares favorably against state-of-the-art MRNet while using a single imaging stack (axial or coronal) as input. Additionally, we demonstrate our model's capability to locate tears in the knee despite the absence of localization information during training. Lastly, the proposed model is extremely lightweight (< 1MB) and therefore easy to train and deploy in real clinical settings. The code for our model is provided at: https://github.com/mxtsai/ELNet.

Reliably generating structured outputs has become a critical capability for modern language model (LM) applications. Constrained decoding has emerged as the dominant technology across sectors for enforcing structured outputs during generation. Despite its growing adoption, little has been done with the systematic evaluation of the behaviors and performance of constrained decoding. Constrained decoding frameworks have standardized around JSON Schema as a structured data format, with most uses guaranteeing constraint compliance given a schema. However, there is poor understanding of the effectiveness of the methods in practice. We present an evaluation framework to assess constrained decoding approaches across three critical dimensions: efficiency in generating constraint-compliant outputs, coverage of diverse constraint types, and quality of the generated outputs. To facilitate this evaluation, we introduce JSONSchemaBench, a benchmark for constrained decoding comprising 10K real-world JSON schemas that encompass a wide range of constraints with varying complexity. We pair the benchmark with the existing official JSON Schema Test Suite and evaluate six state-of-the-art constrained decoding frameworks, including Guidance, Outlines, Llamacpp, XGrammar, OpenAI, and Gemini. Through extensive experiments, we gain insights into the capabilities and limitations of constrained decoding on structured generation with real-world JSON schemas. Our work provides actionable insights for improving constrained decoding frameworks and structured generation tasks, setting a new standard for evaluating constrained decoding and structured generation. We release JSONSchemaBench at https://github.com/guidance-ai/jsonschemabench

We present DeepSeek-VL, an open-source Vision-Language (VL) Model designed for real-world vision and language understanding applications. Our approach is structured around three key dimensions: We strive to ensure our data is diverse, scalable, and extensively covers real-world scenarios including web screenshots, PDFs, OCR, charts, and knowledge-based content, aiming for a comprehensive representation of practical contexts. Further, we create a use case taxonomy from real user scenarios and construct an instruction tuning dataset accordingly. The fine-tuning with this dataset substantially improves the model's user experience in practical applications. Considering efficiency and the demands of most real-world scenarios, DeepSeek-VL incorporates a hybrid vision encoder that efficiently processes high-resolution images (1024 x 1024), while maintaining a relatively low computational overhead. This design choice ensures the model's ability to capture critical semantic and detailed information across various visual tasks. We posit that a proficient Vision-Language Model should, foremost, possess strong language abilities. To ensure the preservation of LLM capabilities during pretraining, we investigate an effective VL pretraining strategy by integrating LLM training from the beginning and carefully managing the competitive dynamics observed between vision and language modalities. The DeepSeek-VL family (both 1.3B and 7B models) showcases superior user experiences as a vision-language chatbot in real-world applications, achieving state-of-the-art or competitive performance across a wide range of visual-language benchmarks at the same model size while maintaining robust performance on language-centric benchmarks. We have made both 1.3B and 7B models publicly accessible to foster innovations based on this foundation model.

Recent advances in Large Language Models (LLMs) have demonstrated remarkable general reasoning capabilities. However, systematically evaluating and enhancing these reasoning capabilities is challenging due to the lack of controllable and scalable tools for fine-grained analysis. Existing benchmarks and datasets often lack the necessary variable control for multi-dimensional, systematic analysis and training, or have narrow problem types and formats. To address these limitations, we introduce SATQuest, a systematic verifier designed to evaluate and enhance logical reasoning in LLMs by generating diverse, Satisfiability-based logical reasoning problems directly from Conjunctive Normal Form (CNF) instances. SATQuest structures these problems along three orthogonal dimensions: instance scale, problem type, and question format, employing randomized, SAT-based problem generation and objective answer verification via PySAT. This design mitigates memorization issues, allows for nuanced insights into reasoning performance, and enables effective reinforcement fine-tuning. Our extensive evaluation of various LLMs using SATQuest identified significant limitations in their logical reasoning, particularly in generalizing beyond familiar mathematical formats. Furthermore, we show that reinforcement fine-tuning with SATQuest rewards substantially improves targeted task performance and generalizes to more complex instances, while highlighting remaining challenges in cross-format adaptation. Through these demonstrations, we showcase SATQuest's potential as a foundational tool and a valuable starting point for advancing LLM logical reasoning.

Increasing the number of parameters in large language models (LLMs) usually improves performance in downstream tasks but raises compute and memory costs, making deployment difficult in resource-limited settings. Quantization techniques, which reduce the bits needed for model weights or activations with minimal performance loss, have become popular due to the rise of LLMs. However, most quantization studies use pre-trained LLMs, and the impact of quantization on instruction-tuned LLMs and the relationship between perplexity and benchmark performance of quantized LLMs are not well understood. Evaluation of quantized LLMs is often limited to language modeling and a few classification tasks, leaving their performance on other benchmarks unclear. To address these gaps, we propose a structured evaluation framework consisting of three critical dimensions: (1) knowledge \& capacity, (2) alignment, and (3) efficiency, and conduct extensive experiments across ten diverse benchmarks. Our experimental results indicate that LLMs with 4-bit quantization can retain performance comparable to their non-quantized counterparts, and perplexity can serve as a proxy metric for quantized LLMs on most benchmarks. Furthermore, quantized LLMs with larger parameter scales can outperform smaller LLMs. Despite the memory savings achieved through quantization, it can also slow down the inference speed of LLMs. Consequently, substantial engineering efforts and hardware support are imperative to achieve a balanced optimization of decoding speed and memory consumption in the context of quantized LLMs.

Large Language Models (LLMs) have demonstrated remarkable proficiency in generating highly structured texts. However, while exhibiting a high degree of structural organization, movie scripts demand an additional layer of nuanced storytelling and emotional depth-the 'soul' of compelling cinema-that LLMs often fail to capture. To investigate this deficiency, we first curated CML-Dataset, a dataset comprising (summary, content) pairs for Cinematic Markup Language (CML), where 'content' consists of segments from esteemed, high-quality movie scripts and 'summary' is a concise description of the content. Through an in-depth analysis of the intrinsic multi-shot continuity and narrative structures within these authentic scripts, we identified three pivotal dimensions for quality assessment: Dialogue Coherence (DC), Character Consistency (CC), and Plot Reasonableness (PR). Informed by these findings, we propose the CML-Bench, featuring quantitative metrics across these dimensions. CML-Bench effectively assigns high scores to well-crafted, human-written scripts while concurrently pinpointing the weaknesses in screenplays generated by LLMs. To further validate our benchmark, we introduce CML-Instruction, a prompting strategy with detailed instructions on character dialogue and event logic, to guide LLMs to generate more structured and cinematically sound scripts. Extensive experiments validate the effectiveness of our benchmark and demonstrate that LLMs guided by CML-Instruction generate higher-quality screenplays, with results aligned with human preferences.

Multi-Agent Reinforcement Learning (MARL) has shown clear effectiveness in coordinating multiple agents across simulated benchmarks and constrained scenarios. However, its deployment in real-world multi-agent systems (MAS) remains limited, primarily due to the complex and dynamic nature of such environments. These challenges arise from multiple interacting sources of variability, including fluctuating agent populations, evolving task goals, and inconsistent execution conditions. Together, these factors demand that MARL algorithms remain effective under continuously changing system configurations and operational demands. To better capture and assess this capacity for adjustment, we introduce the concept of adaptability as a unified and practically grounded lens through which to evaluate the reliability of MARL algorithms under shifting conditions, broadly referring to any changes in the environment dynamics that may occur during learning or execution. Centred on the notion of adaptability, we propose a structured framework comprising three key dimensions: learning adaptability, policy adaptability, and scenario-driven adaptability. By adopting this adaptability perspective, we aim to support more principled assessments of MARL performance beyond narrowly defined benchmarks. Ultimately, this survey contributes to the development of algorithms that are better suited for deployment in dynamic, real-world multi-agent systems.

Multimodal Large Language Models (MLLMs) demonstrate robust zero-shot capabilities across diverse vision-language tasks after training on mega-scale datasets. However, dense prediction tasks, such as semantic segmentation and keypoint detection, pose significant challenges for MLLMs when represented solely as text outputs. Simultaneously, current MLLMs utilizing latent embeddings for visual task decoding generally demonstrate limited adaptability to both multi-task learning and multi-granularity scenarios. In this work, we present REF-VLM, an end-to-end framework for unified training of various visual decoding tasks. To address complex visual decoding scenarios, we introduce the Triplet-Based Referring Paradigm (TRP), which explicitly decouples three critical dimensions in visual decoding tasks through a triplet structure: concepts, decoding types, and targets. TRP employs symbolic delimiters to enforce structured representation learning, enhancing the parsability and interpretability of model outputs. Additionally, we construct Visual-Task Instruction Following Dataset (VTInstruct), a large-scale multi-task dataset containing over 100 million multimodal dialogue samples across 25 task types. Beyond text inputs and outputs, VT-Instruct incorporates various visual prompts such as point, box, scribble, and mask, and generates outputs composed of text and visual units like box, keypoint, depth and mask. The combination of different visual prompts and visual units generates a wide variety of task types, expanding the applicability of REF-VLM significantly. Both qualitative and quantitative experiments demonstrate that our REF-VLM outperforms other MLLMs across a variety of standard benchmarks. The code, dataset, and demo available at https://github.com/MacavityT/REF-VLM.

The increasing context length of modern language models has created a need for evaluating their ability to retrieve and process information across extensive documents. While existing benchmarks test long-context capabilities, they often lack a structured way to systematically vary question complexity. We introduce KG-QAGen (Knowledge-Graph-based Question-Answer Generation), a framework that (1) extracts QA pairs at multiple complexity levels (2) by leveraging structured representations of financial agreements (3) along three key dimensions -- multi-hop retrieval, set operations, and answer plurality -- enabling fine-grained assessment of model performance across controlled difficulty levels. Using this framework, we construct a dataset of 20,139 QA pairs (the largest number among the long-context benchmarks) and open-source a part of it. We evaluate 13 proprietary and open-source LLMs and observe that even the best-performing models are struggling with set-based comparisons and multi-hop logical inference. Our analysis reveals systematic failure modes tied to semantic misinterpretation and inability to handle implicit relations.

Despite the remarkable ability of large vision-language models (LVLMs) in image comprehension, these models frequently generate plausible yet factually incorrect responses, a phenomenon known as hallucination.Recently, in large language models (LLMs), augmenting LLMs by retrieving information from external knowledge resources has been proven as a promising solution to mitigate hallucinations.However, the retrieval augmentation in LVLM significantly lags behind the widespread applications of LVLM. Moreover, when transferred to augmenting LVLMs, sometimes the hallucination degree of the model is even exacerbated.Motivated by the research gap and counter-intuitive phenomenon, we introduce a novel framework, the Active Retrieval-Augmented large vision-language model (ARA), specifically designed to address hallucinations by incorporating three critical dimensions: (i) dissecting the retrieval targets based on the inherent hierarchical structures of images. (ii) pinpointing the most effective retrieval methods and filtering out the reliable retrieval results. (iii) timing the retrieval process to coincide with episodes of low certainty, while circumventing unnecessary retrieval during periods of high certainty. To assess the capability of our proposed ARA model in reducing hallucination, we employ three widely used LVLM models (LLaVA-1.5, Qwen-VL, and mPLUG-Owl2) across four benchmarks. Our empirical observations suggest that by utilizing fitting retrieval mechanisms and timing the retrieval judiciously, we can effectively mitigate the hallucination problem. We hope that this study can provide deeper insights into how to adapt the retrieval augmentation to LVLMs for reducing hallucinations with more effective retrieval and minimal retrieval occurrences.

An influential conjecture by Witten states that there is an instanton Floer homology of four-manifolds with corners that in certain situations is isomorphic to Khovanov homology of a given knot K. The Floer chain complex is generated by Nahm pole solutions of the Kapustin-Witten equations on R^3 times R^+_y with an additional monopole-like singular behaviour along the knot K inside the three-dimensional boundary at y=0. The Floer differential is given by counting solutions of the Haydys-Witten equations that interpolate between Kapustin-Witten solutions along an additional flow direction R_s. This article investigates solutions of a decoupled version of the Kapustin-Witten and Haydys-Witten equations on R_s times R^3 times R^+_y, which in contrast to the full equations exhibit a Hermitian Yang-Mills structure and can be viewed as a lift of the extended Bogomolny equations (EBE) from three to five dimensions. Inspired by Gaiotto-Witten's approach of adiabatically braiding EBE-solutions to obtain generators of the Floer homology, we propose that there is an equivalence between adiabatic solutions of the decoupled Haydys-Witten equations and non-vertical paths in the moduli space of EBE-solutions fibered over the space of monopole positions. Moreover, we argue that the Grothendieck-Springer resolution of the Lie algebra of the gauge group provides a finite-dimensional model of this moduli space of monopole solutions. These considerations suggest an intriguing similarity between Haydys-Witten instanton Floer homology and symplectic Khovanov homology and provide a novel approach towards a proof of Witten's gauge-theoretic interpretations of Khovanov homology.

With the rapid development of artificial intelligence (AI) in medical image processing, deep learning in color fundus photography (CFP) analysis is also evolving. Although there are some open-source, labeled datasets of CFPs in the ophthalmology community, large-scale datasets for screening only have labels of disease categories, and datasets with annotations of fundus structures are usually small in size. In addition, labeling standards are not uniform across datasets, and there is no clear information on the acquisition device. Here we release a multi-annotation, multi-quality, and multi-device color fundus image dataset for glaucoma analysis on an original challenge -- Retinal Fundus Glaucoma Challenge 2nd Edition (REFUGE2). The REFUGE2 dataset contains 2000 color fundus images with annotations of glaucoma classification, optic disc/cup segmentation, as well as fovea localization. Meanwhile, the REFUGE2 challenge sets three sub-tasks of automatic glaucoma diagnosis and fundus structure analysis and provides an online evaluation framework. Based on the characteristics of multi-device and multi-quality data, some methods with strong generalizations are provided in the challenge to make the predictions more robust. This shows that REFUGE2 brings attention to the characteristics of real-world multi-domain data, bridging the gap between scientific research and clinical application.

Benefiting from the capability of building inter-dependencies among channels or spatial locations, attention mechanisms have been extensively studied and broadly used in a variety of computer vision tasks recently. In this paper, we investigate light-weight but effective attention mechanisms and present triplet attention, a novel method for computing attention weights by capturing cross-dimension interaction using a three-branch structure. For an input tensor, triplet attention builds inter-dimensional dependencies by the rotation operation followed by residual transformations and encodes inter-channel and spatial information with negligible computational overhead. Our method is simple as well as efficient and can be easily plugged into classic backbone networks as an add-on module. We demonstrate the effectiveness of our method on various challenging tasks including image classification on ImageNet-1k and object detection on MSCOCO and PASCAL VOC datasets. Furthermore, we provide extensive in-sight into the performance of triplet attention by visually inspecting the GradCAM and GradCAM++ results. The empirical evaluation of our method supports our intuition on the importance of capturing dependencies across dimensions when computing attention weights. Code for this paper can be publicly accessed at https://github.com/LandskapeAI/triplet-attention