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Jun 4

RxnCaption: Reformulating Reaction Diagram Parsing as Visual Prompt Guided Captioning

Large-scale chemical reaction datasets are crucial for AI research in chemistry. However, existing chemical reaction data often exist as images within papers, making them not machine-readable and unusable for training machine learning models. In response to this challenge, we propose the RxnCaption framework for the task of chemical Reaction Diagram Parsing (RxnDP). Our framework reformulates the traditional coordinate prediction driven parsing process into an image captioning problem, which Large Vision Language Models (LVLMs) handle naturally. We introduce a strategy termed BBox and Index as Visual Prompt (BIVP), which uses our state-of-the-art molecular detector, MolYOLO, to pre-draw molecular bounding boxes and indices directly onto the input image. This turns the downstream parsing into a natural-language description problem. Extensive experiments show that the BIVP strategy significantly improves structural extraction quality while simplifying model design. We further construct the RxnCaption-15k dataset, an order of magnitude larger than prior real-world literature benchmarks, with a balanced test subset across four layout archetypes. Experiments demonstrate that RxnCaption-VL achieves state-of-the-art performance on multiple metrics. We believe our method, dataset, and models will advance structured information extraction from chemical literature and catalyze broader AI applications in chemistry. We will release data, models, and code on GitHub.

  • 16 authors
·
Nov 4, 2025

CodeWiki: Evaluating AI's Ability to Generate Holistic Documentation for Large-Scale Codebases

Given a large and evolving codebase, the ability to automatically generate holistic, architecture-aware documentation that captures not only individual functions but also cross-file, cross-module, and system-level interactions remains an open challenge. Comprehensive documentation is essential for long-term software maintenance and collaboration, yet current automated approaches still fail to model the rich semantic dependencies and architectural structures that define real-world software systems. We present CodeWiki, a unified framework for automated repository-level documentation across seven programming languages. CodeWiki introduces three key innovations: (i) hierarchical decomposition that preserves architectural context across multiple levels of granularity, (ii) recursive multi-agent processing with dynamic task delegation for scalable generation, and (iii) multi-modal synthesis that integrates textual descriptions with visual artifacts such as architecture diagrams and data-flow representations. To enable rigorous evaluation, we introduce CodeWikiBench, a comprehensive benchmark featuring multi-dimensional rubrics and LLM-based assessment protocols. Experimental results show that CodeWiki achieves a 68.79\% quality score with proprietary models, outperforming the closed-source DeepWiki baseline (64.06\%) by 4.73\%, with particularly strong improvements on high-level scripting languages (+10.47\%). We open-source CodeWiki to foster future research and community adoption.

  • 4 authors
·
Oct 28, 2025

API2Com: On the Improvement of Automatically Generated Code Comments Using API Documentations

Code comments can help in program comprehension and are considered as important artifacts to help developers in software maintenance. However, the comments are mostly missing or are outdated, specially in complex software projects. As a result, several automatic comment generation models are developed as a solution. The recent models explore the integration of external knowledge resources such as Unified Modeling Language class diagrams to improve the generated comments. In this paper, we propose API2Com, a model that leverages the Application Programming Interface Documentations (API Docs) as a knowledge resource for comment generation. The API Docs include the description of the methods in more details and therefore, can provide better context in the generated comments. The API Docs are used along with the code snippets and Abstract Syntax Trees in our model. We apply the model on a large Java dataset of over 130,000 methods and evaluate it using both Transformer and RNN-base architectures. Interestingly, when API Docs are used, the performance increase is negligible. We therefore run different experiments to reason about the results. For methods that only contain one API, adding API Docs improves the results by 4% BLEU score on average (BLEU score is an automatic evaluation metric used in machine translation). However, as the number of APIs that are used in a method increases, the performance of the model in generating comments decreases due to long documentations used in the input. Our results confirm that the API Docs can be useful in generating better comments, but, new techniques are required to identify the most informative ones in a method rather than using all documentations simultaneously.

  • 3 authors
·
Mar 19, 2021

PixelWorld: Towards Perceiving Everything as Pixels

Existing foundation models typically process visual input as pixels and textual input as tokens, a paradigm that contrasts with human perception, where both modalities are processed in a unified manner. With the rise of embodied and agentic AI, where inputs primarily come from camera pixels, the need for a unified perception framework becomes increasingly evident. In this paper, we propose to unify all modalities (text, tables, code, diagrams, images, etc) as pixel inputs, i.e. "Perceive Everything as Pixels" (PEAP). We introduce PixelWorld, a novel evaluation suite that unifies all the mentioned modalities into pixel space to gauge the existing models' performance. Our findings show that (1) PEAP outperforms baseline with token-based input in multimodal datasets, benefiting from unified input for better disambiguation, (2) significant declines in reasoning and coding capabilities across all models when processing pixel-based input, underscoring the need to enhance foundation models' perceptual abilities, (3) larger models can maintain strong performance on non-reasoning tasks under PEAP, while smaller models like Phi-3.5-V suffer significant performance degradation, (4) the attention pattern of PEAP is highly aligned with text token input, (5) PEAP can be accelerated significantly by exploiting the spatial sparsity. We conclude that the existing frontier models are competent in pixel perception, however, there is still headroom for improvement. Our code, dataset will be released upon acceptance.

  • 3 authors
·
Jan 31, 2025 2

Interfaze: The Future of AI is built on Task-Specific Small Models

We present Interfaze, a system that treats modern LLM applications as a problem of building and acting over context, not just picking the right monolithic model. Instead of a single transformer, we combine (i) a stack of heterogeneous DNNs paired with small language models as perception modules for OCR involving complex PDFs, charts and diagrams, and multilingual ASR with (ii) a context-construction layer that crawls, indexes, and parses external sources (web pages, code, PDFs) into compact structured state, and (iii) an action layer that can browse, retrieve, execute code in a sandbox, and drive a headless browser for dynamic web pages. A thin controller sits on top of this stack and exposes a single, OpenAI-style endpoint: it decides which small models and actions to run and always forwards the distilled context to a user-selected LLM that produces the final response. On this architecture, Interfaze-Beta achieves 83.6% on MMLU-Pro, 91.4% on MMLU, 81.3% on GPQA-Diamond, 57.8% on LiveCodeBench v5, and 90.0% on AIME-2025, along with strong multimodal scores on MMMU (val) (77.3%), AI2D (91.5%), ChartQA (90.9%), and Common Voice v16 (90.8%). We show that most queries are handled primarily by the small-model and tool stack, with the large LLM operating only on distilled context, yielding competitive accuracy while shifting the bulk of computation away from the most expensive and monolithic models.

  • 3 authors
·
Feb 3

Neural Circuit Diagrams: Robust Diagrams for the Communication, Implementation, and Analysis of Deep Learning Architectures

Diagrams matter. Unfortunately, the deep learning community has no standard method for diagramming architectures. The current combination of linear algebra notation and ad-hoc diagrams fails to offer the necessary precision to understand architectures in all their detail. However, this detail is critical for faithful implementation, mathematical analysis, further innovation, and ethical assurances. I present neural circuit diagrams, a graphical language tailored to the needs of communicating deep learning architectures. Neural circuit diagrams naturally keep track of the changing arrangement of data, precisely show how operations are broadcast over axes, and display the critical parallel behavior of linear operations. A lingering issue with existing diagramming methods is the inability to simultaneously express the detail of axes and the free arrangement of data, which neural circuit diagrams solve. Their compositional structure is analogous to code, creating a close correspondence between diagrams and implementation. In this work, I introduce neural circuit diagrams for an audience of machine learning researchers. After introducing neural circuit diagrams, I cover a host of architectures to show their utility and breed familiarity. This includes the transformer architecture, convolution (and its difficult-to-explain extensions), residual networks, the U-Net, and the vision transformer. I include a Jupyter notebook that provides evidence for the close correspondence between diagrams and code. Finally, I examine backpropagation using neural circuit diagrams. I show their utility in providing mathematical insight and analyzing algorithms' time and space complexities.

  • 1 authors
·
Feb 8, 2024 1

Paper2Code: Automating Code Generation from Scientific Papers in Machine Learning

Despite the rapid growth of machine learning research, corresponding code implementations are often unavailable, making it slow and labor-intensive for researchers to reproduce results and build upon prior work. In the meantime, recent Large Language Models (LLMs) excel at understanding scientific documents and generating high-quality code. Inspired by this, we introduce PaperCoder, a multi-agent LLM framework that transforms machine learning papers into functional code repositories. PaperCoder operates in three stages: planning, where it constructs a high-level roadmap, designs the system architecture with diagrams, identifies file dependencies, and generates configuration files; analysis, which focuses on interpreting implementation-specific details; and generation, where modular, dependency-aware code is produced. Moreover, each phase is instantiated through a set of specialized agents designed to collaborate effectively across the pipeline. We then evaluate PaperCoder on generating code implementations from machine learning papers based on both model-based and human evaluations, specifically from the original paper authors, with author-released repositories as ground truth if available. Our results demonstrate the effectiveness of PaperCoder in creating high-quality, faithful implementations. Furthermore, it consistently shows strengths in the recently released PaperBench benchmark, surpassing strong baselines by substantial margins.

  • 4 authors
·
Apr 23, 2025 6

AutoP2C: An LLM-Based Agent Framework for Code Repository Generation from Multimodal Content in Academic Papers

Machine Learning (ML) research is spread through academic papers featuring rich multimodal content, including text, diagrams, and tabular results. However, translating these multimodal elements into executable code remains a challenging and time-consuming process that requires substantial ML expertise. We introduce ``Paper-to-Code'' (P2C), a novel task that transforms the multimodal content of scientific publications into fully executable code repositories, which extends beyond the existing formulation of code generation that merely converts textual descriptions into isolated code snippets. To automate the P2C process, we propose AutoP2C, a multi-agent framework based on large language models that processes both textual and visual content from research papers to generate complete code repositories. Specifically, AutoP2C contains four stages: (1) repository blueprint extraction from established codebases, (2) multimodal content parsing that integrates information from text, equations, and figures, (3) hierarchical task decomposition for structured code generation, and (4) iterative feedback-driven debugging to ensure functionality and performance. Evaluation on a benchmark of eight research papers demonstrates the effectiveness of AutoP2C, which can successfully generate executable code repositories for all eight papers, while OpenAI-o1 or DeepSeek-R1 can only produce runnable code for one paper. The code is available at https://github.com/shoushouyu/Automated-Paper-to-Code.

  • 6 authors
·
Apr 28, 2025

mPLUG-PaperOwl: Scientific Diagram Analysis with the Multimodal Large Language Model

Recently, the strong text creation ability of Large Language Models(LLMs) has given rise to many tools for assisting paper reading or even writing. However, the weak diagram analysis abilities of LLMs or Multimodal LLMs greatly limit their application scenarios, especially for scientific academic paper writing. In this work, towards a more versatile copilot for academic paper writing, we mainly focus on strengthening the multi-modal diagram analysis ability of Multimodal LLMs. By parsing Latex source files of high-quality papers, we carefully build a multi-modal diagram understanding dataset M-Paper. By aligning diagrams in the paper with related paragraphs, we construct professional diagram analysis samples for training and evaluation. M-Paper is the first dataset to support joint comprehension of multiple scientific diagrams, including figures and tables in the format of images or Latex codes. Besides, to better align the copilot with the user's intention, we introduce the `outline' as the control signal, which could be directly given by the user or revised based on auto-generated ones. Comprehensive experiments with a state-of-the-art Mumtimodal LLM demonstrate that training on our dataset shows stronger scientific diagram understanding performance, including diagram captioning, diagram analysis, and outline recommendation. The dataset, code, and model are available at https://github.com/X-PLUG/mPLUG-DocOwl/tree/main/PaperOwl.

  • 10 authors
·
Nov 29, 2023

Draw with Thought: Unleashing Multimodal Reasoning for Scientific Diagram Generation

Scientific diagrams are vital tools for communicating structured knowledge across disciplines. However, they are often published as static raster images, losing symbolic semantics and limiting reuse. While Multimodal Large Language Models (MLLMs) offer a pathway to bridging vision and structure, existing methods lack semantic control and structural interpretability, especially on complex diagrams. We propose Draw with Thought (DwT), a training-free framework that guides MLLMs to reconstruct diagrams into editable mxGraph XML code through cognitively-grounded Chain-of-Thought reasoning. DwT enables interpretable and controllable outputs without model fine-tuning by dividing the task into two stages: Coarse-to-Fine Planning, which handles perceptual structuring and semantic specification, and Structure-Aware Code Generation, enhanced by format-guided refinement. To support evaluation, we release Plot2XML, a benchmark of 247 real-world scientific diagrams with gold-standard XML annotations. Extensive experiments across eight MLLMs show that our approach yields high-fidelity, semantically aligned, and structurally valid reconstructions, with human evaluations confirming strong alignment in both accuracy and visual aesthetics, offering a scalable solution for converting static visuals into executable representations and advancing machine understanding of scientific graphics.

  • 6 authors
·
Apr 13, 2025

ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Models

Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We present the ChemPile, an open dataset containing over 75 billion tokens of curated chemical data, specifically built for training and evaluating general-purpose models in the chemical sciences. The dataset mirrors the human learning journey through chemistry -- from educational foundations to specialized expertise -- spanning multiple modalities and content types including structured data in diverse chemical representations (SMILES, SELFIES, IUPAC names, InChI, molecular renderings), scientific and educational text, executable code, and chemical images. ChemPile integrates foundational knowledge (textbooks, lecture notes), specialized expertise (scientific articles and language-interfaced data), visual understanding (molecular structures, diagrams), and advanced reasoning (problem-solving traces and code) -- mirroring how human chemists develop expertise through diverse learning materials and experiences. Constructed through hundreds of hours of expert curation, the ChemPile captures both foundational concepts and domain-specific complexity. We provide standardized training, validation, and test splits, enabling robust benchmarking. ChemPile is openly released via HuggingFace with a consistent API, permissive license, and detailed documentation. We hope the ChemPile will serve as a catalyst for chemical AI, enabling the development of the next generation of chemical foundation models.

  • 15 authors
·
May 18, 2025

YOLO26: A Comprehensive Architecture Overview and Key Improvements

You Only Look Once (YOLO) has been the prominent model for computer vision in deep learning for a decade. This study explores the novel aspects of YOLO26, the most recent version in the YOLO series. The elimination of Distribution Focal Loss (DFL), implementation of End-to-End NMS-Free Inference, introduction of ProgLoss + Small-Target-Aware Label Assignment (STAL), and use of the MuSGD optimizer are the primary enhancements designed to improve inference speed, which is claimed to achieve a 43% boost in CPU mode. This is designed to allow YOLO26 to attain real-time performance on edge devices or those without GPUs. Additionally, YOLO26 offers improvements in many computer vision tasks, including instance segmentation, pose estimation, and oriented bounding box (OBB) decoding. We aim for this effort to provide more value than just consolidating information already included in the existing technical documentation. Therefore, we performed a rigorous architectural investigation into YOLO26, mostly using the source code available in its GitHub repository and its official documentation. The authentic and detailed operational mechanisms of YOLO26 are inside the source code, which is seldom extracted by others. The YOLO26 architectural diagram is shown as the outcome of the investigation. This study is, to our knowledge, the first one presenting the CNN-based YOLO26 architecture, which is the core of YOLO26. Our objective is to provide a precise architectural comprehension of YOLO26 for researchers and developers aspiring to enhance the YOLO model, ensuring it remains the leading deep learning model in computer vision.

  • 2 authors
·
Feb 15

Retrieval-Augmented Fine-Tuning With Preference Optimization For Visual Program Generation

Visual programming languages (VPLs) allow users to create programs through graphical interfaces, which results in easier accessibility and their widespread usage in various domains. To further enhance this accessibility, recent research has focused on generating VPL code from user instructions using large language models (LLMs). Specifically, by employing prompting-based methods, these studies have shown promising results. Nevertheless, such approaches can be less effective for industrial VPLs such as Ladder Diagram (LD). LD is a pivotal language used in industrial automation processes and involves extensive domain-specific configurations, which are difficult to capture in a single prompt. In this work, we demonstrate that training-based methods outperform prompting-based methods for LD generation accuracy, even with smaller backbone models. Building on these findings, we propose a two-stage training strategy to further enhance VPL generation. First, we employ retrieval-augmented fine-tuning to leverage the repetitive use of subroutines commonly seen in industrial VPLs. Second, we apply direct preference optimization (DPO) to further guide the model toward accurate outputs, using systematically generated preference pairs through graph editing operations. Extensive experiments on real-world LD data demonstrate that our approach improves program-level accuracy by over 10% compared to supervised fine-tuning, which highlights its potential to advance industrial automation.

  • 7 authors
·
Feb 23, 2025