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Jun 9

MolParser: End-to-end Visual Recognition of Molecule Structures in the Wild

In recent decades, chemistry publications and patents have increased rapidly. A significant portion of key information is embedded in molecular structure figures, complicating large-scale literature searches and limiting the application of large language models in fields such as biology, chemistry, and pharmaceuticals. The automatic extraction of precise chemical structures is of critical importance. However, the presence of numerous Markush structures in real-world documents, along with variations in molecular image quality, drawing styles, and noise, significantly limits the performance of existing optical chemical structure recognition (OCSR) methods. We present MolParser, a novel end-to-end OCSR method that efficiently and accurately recognizes chemical structures from real-world documents, including difficult Markush structure. We use a extended SMILES encoding rule to annotate our training dataset. Under this rule, we build MolParser-7M, the largest annotated molecular image dataset to our knowledge. While utilizing a large amount of synthetic data, we employed active learning methods to incorporate substantial in-the-wild data, specifically samples cropped from real patents and scientific literature, into the training process. We trained an end-to-end molecular image captioning model, MolParser, using a curriculum learning approach. MolParser significantly outperforms classical and learning-based methods across most scenarios, with potential for broader downstream applications. The dataset is publicly available.

  • 8 authors
·
Nov 17, 2024 1

Make Geometry Matter for Spatial Reasoning

Empowered by large-scale training, vision-language models (VLMs) achieve strong image and video understanding, yet their ability to perform spatial reasoning in both static scenes and dynamic videos remains limited. Recent advances try to handle this limitation by injecting geometry tokens from pretrained 3D foundation models into VLMs. Nevertheless, we observe that naive token fusion followed by standard fine-tuning in this line of work often leaves such geometric cues underutilized for spatial reasoning, as VLMs tend to rely heavily on 2D visual cues. In this paper, we propose GeoSR, a framework designed to make geometry matter by encouraging VLMs to actively reason with geometry tokens. GeoSR introduces two key components: (1) Geometry-Unleashing Masking, which strategically masks portions of 2D vision tokens during training to weaken non-geometric shortcuts and force the model to consult geometry tokens for spatial reasoning; and (2) Geometry-Guided Fusion, a gated routing mechanism that adaptively amplifies geometry token contributions in regions where geometric evidence is critical. Together, these designs unleash the potential of geometry tokens for spatial reasoning tasks. Extensive experiments on both static and dynamic spatial reasoning benchmarks demonstrate that GeoSR consistently outperforms prior methods and establishes new state-of-the-art performance by effectively leveraging geometric information. The project page is available at https://suhzhang.github.io/GeoSR/.

Agents in the Sandbox: End-to-End Crash Bug Reproduction for Minecraft

Reproducing game bugs, particularly crash bugs in continuously evolving games like Minecraft, is a notoriously manual, time-consuming, and challenging process to automate; insights from a key decision maker from Minecraft we interviewed confirm this, highlighting that a substantial portion of crash reports necessitate manual scenario reconstruction. Despite the success of LLM-driven bug reproduction in other software domains, games, with their complex interactive environments, remain largely unaddressed. This paper introduces BugCraft, a novel end-to-end framework designed to automate the reproduction of crash bugs in Minecraft directly from user-submitted bug reports, addressing the critical gap in automated game bug reproduction. BugCraft employs a two-stage approach: first, a Step Synthesizer leverages LLMs and Minecraft Wiki knowledge to transform bug reports into high-quality, structured steps to reproduce (S2R). Second, an Action Model, powered by a vision-based LLM agent and a custom macro API, executes these S2R steps within Minecraft to trigger the reported crash. To facilitate evaluation, we introduce BugCraft-Bench, a curated dataset of Minecraft crash bug reports. On BugCraft-Bench, our framework end-to-end reproduced 34.9% of crash bugs with GPT-4.1, outperforming baseline computer-use models by 37%. BugCraft demonstrates the feasibility of automated reproduction of crash bugs in complex game environments using LLMs, opening promising avenues for game testing and development. Finally, we make our code open at https://bugcraft2025.github.io

  • 3 authors
·
Mar 25, 2025 1