new

Get trending papers in your email inbox!

Subscribe

Daily Papers

byAK and the research community

Aug 11

Leveraging Large Language Models for Effective Label-free Node Classification in Text-Attributed Graphs

Graph neural networks (GNNs) have become the preferred models for node classification in graph data due to their robust capabilities in integrating graph structures and attributes. However, these models heavily depend on a substantial amount of high-quality labeled data for training, which is often costly to obtain. With the rise of large language models (LLMs), a promising approach is to utilize their exceptional zero-shot capabilities and extensive knowledge for node labeling. Despite encouraging results, this approach either requires numerous queries to LLMs or suffers from reduced performance due to noisy labels generated by LLMs. To address these challenges, we introduce Locle, an active self-training framework that does Label-free node Classification with LLMs cost-Effectively. Locle iteratively identifies small sets of "critical" samples using GNNs and extracts informative pseudo-labels for them with both LLMs and GNNs, serving as additional supervision signals to enhance model training. Specifically, Locle comprises three key components: (i) an effective active node selection strategy for initial annotations; (ii) a careful sample selection scheme to identify "critical" nodes based on label disharmonicity and entropy; and (iii) a label refinement module that combines LLMs and GNNs with a rewired topology. Extensive experiments on five benchmark text-attributed graph datasets demonstrate that Locle significantly outperforms state-of-the-art methods under the same query budget to LLMs in terms of label-free node classification. Notably, on the DBLP dataset with 14.3k nodes, Locle achieves an 8.08% improvement in accuracy over the state-of-the-art at a cost of less than one cent. Our code is available at https://github.com/HKBU-LAGAS/Locle.

  • 6 authors
·
Dec 16, 2024

A Semi-Supervised Framework for Breast Ultrasound Segmentation with Training-Free Pseudo-Label Generation and Label Refinement

Semi-supervised learning (SSL) has emerged as a promising paradigm for breast ultrasound (BUS) image segmentation, but it often suffers from unstable pseudo labels under extremely limited annotations, leading to inaccurate supervision and degraded performance. Recent vision-language models (VLMs) provide a new opportunity for pseudo-label generation, yet their effectiveness on BUS images remains limited because domain-specific prompts are difficult to transfer. To address this issue, we propose a semi-supervised framework with training-free pseudo-label generation and label refinement. By leveraging simple appearance-based descriptions (e.g., dark oval), our method enables cross-domain structural transfer between natural and medical images, allowing VLMs to generate structurally consistent pseudo labels. These pseudo labels are used to warm up a static teacher that captures global structural priors of breast lesions. Combined with an exponential moving average teacher, we further introduce uncertainty entropy weighted fusion and adaptive uncertainty-guided reverse contrastive learning to improve boundary discrimination. Experiments on four BUS datasets demonstrate that our method achieves performance comparable to fully supervised models even with only 2.5% labeled data, significantly outperforming existing SSL approaches. Moreover, the proposed paradigm is readily extensible: for other imaging modalities or diseases, only a global appearance description is required to obtain reliable pseudo supervision, enabling scalable semi-supervised medical image segmentation under limited annotations.

  • 10 authors
·
Mar 6

MimiCAT: Mimic with Correspondence-Aware Cascade-Transformer for Category-Free 3D Pose Transfer

3D pose transfer aims to transfer the pose-style of a source mesh to a target character while preserving both the target's geometry and the source's pose characteristic. Existing methods are largely restricted to characters with similar structures and fail to generalize to category-free settings (e.g., transferring a humanoid's pose to a quadruped). The key challenge lies in the structural and transformation diversity inherent in distinct character types, which often leads to mismatched regions and poor transfer quality. To address these issues, we first construct a million-scale pose dataset across hundreds of distinct characters. We further propose MimiCAT, a cascade-transformer model designed for category-free 3D pose transfer. Instead of relying on strict one-to-one correspondence mappings, MimiCAT leverages semantic keypoint labels to learn a novel soft correspondence that enables flexible many-to-many matching across characters. The pose transfer is then formulated as a conditional generation process, in which the source transformations are first projected onto the target through soft correspondence matching and subsequently refined using shape-conditioned representations. Extensive qualitative and quantitative experiments demonstrate that MimiCAT generalizes plausible poses across diverse character morphologies, surpassing prior approaches restricted to narrow-category transfer (e.g., humanoid-to-humanoid).

  • 5 authors
·
Mar 24

RefineAnything: Multimodal Region-Specific Refinement for Perfect Local Details

We introduce region-specific image refinement as a dedicated problem setting: given an input image and a user-specified region (e.g., a scribble mask or a bounding box), the goal is to restore fine-grained details while keeping all non-edited pixels strictly unchanged. Despite rapid progress in image generation, modern models still frequently suffer from local detail collapse (e.g., distorted text, logos, and thin structures). Existing instruction-driven editing models emphasize coarse-grained semantic edits and often either overlook subtle local defects or inadvertently change the background, especially when the region of interest occupies only a small portion of a fixed-resolution input. We present RefineAnything, a multimodal diffusion-based refinement model that supports both reference-based and reference-free refinement. Building on a counter-intuitive observation that crop-and-resize can substantially improve local reconstruction under a fixed VAE input resolution, we propose Focus-and-Refine, a region-focused refinement-and-paste-back strategy that improves refinement effectiveness and efficiency by reallocating the resolution budget to the target region, while a blended-mask paste-back guarantees strict background preservation. We further introduce a boundary-aware Boundary Consistency Loss to reduce seam artifacts and improve paste-back naturalness. To support this new setting, we construct Refine-30K (20K reference-based and 10K reference-free samples) and introduce RefineEval, a benchmark that evaluates both edited-region fidelity and background consistency. On RefineEval, RefineAnything achieves strong improvements over competitive baselines and near-perfect background preservation, establishing a practical solution for high-precision local refinement. Project Page: https://limuloo.github.io/RefineAnything/.

UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment

Retrosynthesis planning poses a formidable challenge in the organic chemical industry, particularly in pharmaceuticals. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to advancements in AI for science. Various deep learning-based methods have been proposed for this task in recent years, incorporating diverse levels of additional chemical knowledge dependency. This paper introduces UAlign, a template-free graph-to-sequence pipeline for retrosynthesis prediction. By combining graph neural networks and Transformers, our method can more effectively leverage the inherent graph structure of molecules. Based on the fact that the majority of molecule structures remain unchanged during a chemical reaction, we propose a simple yet effective SMILES alignment technique to facilitate the reuse of unchanged structures for reactant generation. Extensive experiments show that our method substantially outperforms state-of-the-art template-free and semi-template-based approaches. Importantly, Our template-free method achieves effectiveness comparable to, or even surpasses, established powerful template-based methods. Scientific contribution: We present a novel graph-to-sequence template-free retrosynthesis prediction pipeline that overcomes the limitations of Transformer-based methods in molecular representation learning and insufficient utilization of chemical information. We propose an unsupervised learning mechanism for establishing product-atom correspondence with reactant SMILES tokens, achieving even better results than supervised SMILES alignment methods. Extensive experiments demonstrate that UAlign significantly outperforms state-of-the-art template-free methods and rivals or surpasses template-based approaches, with up to 5\% (top-5) and 5.4\% (top-10) increased accuracy over the strongest baseline.

  • 7 authors
·
Mar 24, 2024

Enhancing Automated Paper Reproduction via Prompt-Free Collaborative Agents

Automated paper reproduction has emerged as a promising approach to accelerate scientific research, employing multi-step workflow frameworks to systematically convert academic papers into executable code. However, existing frameworks often lack mechanisms to verify and refine the outputs at each generation step, or rely heavily on manually designed prompts for self-refinement, which limits their adaptability and scalability. To address these limitations, we propose a prompt-free collaborative agent framework that automatically enhances the quality of paper-to-code generation. Our approach employs two collaborative agents: a verification agent that examines whether the outputs at each step satisfy the requirements specified in the corresponding system prompt, and a refinement agent that revises the outputs based on the identified issues. Unlike previous methods that require human experts to craft specific refinement prompts for each step, our framework achieves automatic verification and improvement by leveraging only the original system prompts. We integrate our collaborative agents into the Paper2Code framework and conduct comprehensive experiments on PaperBench Code-Dev and Paper2CodeBench datasets. Experimental results demonstrate that our approach significantly improves the accuracy and completeness of reproduced code, achieving performance gains of approximately 15\% and 13\%, respectively, compared to the baseline without our agents. Furthermore, comparative experiments against Self-Refine validate the robustness and consistency of our prompt-free approach across different datasets.

  • 4 authors
·
Dec 2, 2025

RefineX: Learning to Refine Pre-training Data at Scale from Expert-Guided Programs

The foundational capabilities of large language models (LLMs) are deeply influenced by the quality of their pre-training corpora. However, enhancing data quality at scale remains a significant challenge, primarily due to the trade-off between refinement effectiveness and processing efficiency. While rule-based filtering remains the dominant paradigm, it typically operates at the document level and lacks the granularity needed to refine specific content within documents. Inspired by emerging work such as ProX, we propose RefineX, a novel framework for large-scale, surgical refinement of pre-training data through programmatic editing tasks. RefineX enables efficient and fine-grained data refinement while reliably preserving the diversity and naturalness of raw text. The core strength of RefineX lies in distilling high-quality, expert-guided end-to-end refinement results into minimal edit-based deletion programs. This high-precision distillation pipeline is used to train an efficient and reliable refine model that can systematically improve every instance in the corpus at scale. We evaluate RefineX across from-scratch pre-training at multiple model scales and find that it consistently outperforms models trained on raw, filtered, or alternatively refined data across diverse downstream tasks. On the 750M model, RefineX yields 2.6%-7.2% average gains on lighteval tasks, and achieves comparable performance using significantly fewer training tokens. Further analysis shows that RefineX reliably enhances text quality with both high efficiency and precision, outperforming prior approaches such as end-to-end generation and Prox-C. These results position RefineX as a scalable, effective, and reliable solution for optimizing pre-training data in modern LLM pipelines.

  • 10 authors
·
Jul 3, 2025 1

MAgICoRe: Multi-Agent, Iterative, Coarse-to-Fine Refinement for Reasoning

Large Language Models' (LLM) reasoning can be improved using test-time aggregation strategies, i.e., generating multiple samples and voting among generated samples. While these improve performance, they often reach a saturation point. Refinement offers an alternative by using LLM-generated feedback to improve solution quality. However, refinement introduces 3 key challenges: (1) Excessive refinement: Uniformly refining all instances can over-correct and reduce the overall performance. (2) Inability to localize and address errors: LLMs have a limited ability to self-correct and struggle to identify and correct their own mistakes. (3) Insufficient refinement: Deciding how many iterations of refinement are needed is non-trivial, and stopping too soon could leave errors unaddressed. To tackle these issues, we propose MAgICoRe, which avoids excessive refinement by categorizing problem difficulty as easy or hard, solving easy problems with coarse-grained aggregation and hard ones with fine-grained and iterative multi-agent refinement. To improve error localization, we incorporate external step-wise reward model (RM) scores. Moreover, to ensure effective refinement, we employ a multi-agent loop with three agents: Solver, Reviewer (which generates targeted feedback based on step-wise RM scores), and the Refiner (which incorporates feedback). To ensure sufficient refinement, we re-evaluate updated solutions, iteratively initiating further rounds of refinement. We evaluate MAgICoRe on Llama-3-8B and GPT-3.5 and show its effectiveness across 5 math datasets. Even one iteration of MAgICoRe beats Self-Consistency by 3.4%, Best-of-k by 3.2%, and Self-Refine by 4.0% while using less than half the samples. Unlike iterative refinement with baselines, MAgICoRe continues to improve with more iterations. Finally, our ablations highlight the importance of MAgICoRe's RMs and multi-agent communication.

  • 5 authors
·
Sep 18, 2024

FreeEdit: Mask-free Reference-based Image Editing with Multi-modal Instruction

Introducing user-specified visual concepts in image editing is highly practical as these concepts convey the user's intent more precisely than text-based descriptions. We propose FreeEdit, a novel approach for achieving such reference-based image editing, which can accurately reproduce the visual concept from the reference image based on user-friendly language instructions. Our approach leverages the multi-modal instruction encoder to encode language instructions to guide the editing process. This implicit way of locating the editing area eliminates the need for manual editing masks. To enhance the reconstruction of reference details, we introduce the Decoupled Residual ReferAttention (DRRA) module. This module is designed to integrate fine-grained reference features extracted by a detail extractor into the image editing process in a residual way without interfering with the original self-attention. Given that existing datasets are unsuitable for reference-based image editing tasks, particularly due to the difficulty in constructing image triplets that include a reference image, we curate a high-quality dataset, FreeBench, using a newly developed twice-repainting scheme. FreeBench comprises the images before and after editing, detailed editing instructions, as well as a reference image that maintains the identity of the edited object, encompassing tasks such as object addition, replacement, and deletion. By conducting phased training on FreeBench followed by quality tuning, FreeEdit achieves high-quality zero-shot editing through convenient language instructions. We conduct extensive experiments to evaluate the effectiveness of FreeEdit across multiple task types, demonstrating its superiority over existing methods. The code will be available at: https://freeedit.github.io/.

  • 9 authors
·
Sep 26, 2024

Learning the Neighborhood: Contrast-Free Multimodal Self-Supervised Molecular Graph Pretraining

High-quality molecular representations are essential for property prediction and molecular design, yet large labeled datasets remain scarce. While self-supervised pretraining on molecular graphs has shown promise, many existing approaches either depend on hand-crafted augmentations or complex generative objectives, and often rely solely on 2D topology, leaving valuable 3D structural information underutilized. To address this gap, we introduce C-FREE (Contrast-Free Representation learning on Ego-nets), a simple framework that integrates 2D graphs with ensembles of 3D conformers. C-FREE learns molecular representations by predicting subgraph embeddings from their complementary neighborhoods in the latent space, using fixed-radius ego-nets as modeling units across different conformers. This design allows us to integrate both geometric and topological information within a hybrid Graph Neural Network (GNN)-Transformer backbone, without negatives, positional encodings, or expensive pre-processing. Pretraining on the GEOM dataset, which provides rich 3D conformational diversity, C-FREE achieves state-of-the-art results on MoleculeNet, surpassing contrastive, generative, and other multimodal self-supervised methods. Fine-tuning across datasets with diverse sizes and molecule types further demonstrates that pretraining transfers effectively to new chemical domains, highlighting the importance of 3D-informed molecular representations.

  • 3 authors
·
Sep 26, 2025

Improved Iterative Refinement for Chart-to-Code Generation via Structured Instruction

Recently, multimodal large language models (MLLMs) have attracted increasing research attention due to their powerful visual understanding capabilities. While they have achieved impressive results on various vision tasks, their performance on chart-to-code generation remains suboptimal. This task requires MLLMs to generate executable code that can reproduce a given chart, demanding not only precise visual understanding but also accurate translation of visual elements into structured code. Directly prompting MLLMs to perform this complex task often yields unsatisfactory results. To address this challenge, we propose {ChartIR}, an iterative refinement method based on structured instruction. First, we distinguish two tasks: visual understanding and code translation. To accomplish the visual understanding component, we design two types of structured instructions: description and difference. The description instruction captures the visual elements of the reference chart, while the difference instruction characterizes the discrepancies between the reference chart and the generated chart. These instructions effectively transform visual features into language representations, thereby facilitating the subsequent code translation process. Second, we decompose the overall chart generation pipeline into two stages: initial code generation and iterative refinement, enabling progressive enhancement of the final output. Experimental results show that, compared to other method, our method achieves superior performance on both the open-source model Qwen2-VL and the closed-source model GPT-4o.

  • 5 authors
·
Jun 15, 2025 2

Understanding and Mitigating Distribution Shifts For Machine Learning Force Fields

Machine Learning Force Fields (MLFFs) are a promising alternative to expensive ab initio quantum mechanical molecular simulations. Given the diversity of chemical spaces that are of interest and the cost of generating new data, it is important to understand how MLFFs generalize beyond their training distributions. In order to characterize and better understand distribution shifts in MLFFs, we conduct diagnostic experiments on chemical datasets, revealing common shifts that pose significant challenges, even for large foundation models trained on extensive data. Based on these observations, we hypothesize that current supervised training methods inadequately regularize MLFFs, resulting in overfitting and learning poor representations of out-of-distribution systems. We then propose two new methods as initial steps for mitigating distribution shifts for MLFFs. Our methods focus on test-time refinement strategies that incur minimal computational cost and do not use expensive ab initio reference labels. The first strategy, based on spectral graph theory, modifies the edges of test graphs to align with graph structures seen during training. Our second strategy improves representations for out-of-distribution systems at test-time by taking gradient steps using an auxiliary objective, such as a cheap physical prior. Our test-time refinement strategies significantly reduce errors on out-of-distribution systems, suggesting that MLFFs are capable of and can move towards modeling diverse chemical spaces, but are not being effectively trained to do so. Our experiments establish clear benchmarks for evaluating the generalization capabilities of the next generation of MLFFs. Our code is available at https://tkreiman.github.io/projects/mlff_distribution_shifts/.

  • 2 authors
·
Mar 11, 2025 3

CraftsMan: High-fidelity Mesh Generation with 3D Native Generation and Interactive Geometry Refiner

We present a novel generative 3D modeling system, coined CraftsMan, which can generate high-fidelity 3D geometries with highly varied shapes, regular mesh topologies, and detailed surfaces, and, notably, allows for refining the geometry in an interactive manner. Despite the significant advancements in 3D generation, existing methods still struggle with lengthy optimization processes, irregular mesh topologies, noisy surfaces, and difficulties in accommodating user edits, consequently impeding their widespread adoption and implementation in 3D modeling software. Our work is inspired by the craftsman, who usually roughs out the holistic figure of the work first and elaborates the surface details subsequently. Specifically, we employ a 3D native diffusion model, which operates on latent space learned from latent set-based 3D representations, to generate coarse geometries with regular mesh topology in seconds. In particular, this process takes as input a text prompt or a reference image and leverages a powerful multi-view (MV) diffusion model to generate multiple views of the coarse geometry, which are fed into our MV-conditioned 3D diffusion model for generating the 3D geometry, significantly improving robustness and generalizability. Following that, a normal-based geometry refiner is used to significantly enhance the surface details. This refinement can be performed automatically, or interactively with user-supplied edits. Extensive experiments demonstrate that our method achieves high efficacy in producing superior-quality 3D assets compared to existing methods. HomePage: https://craftsman3d.github.io/, Code: https://github.com/wyysf-98/CraftsMan

  • 7 authors
·
May 23, 2024 2

One Pass Is Not Enough: Recursive Latent Refinement for Generative Models

Despite remarkable progress, image generation is far from solved. The dominant metric, FID, conflates sample fidelity with mode coverage and is close to being saturated. Yet a model can still exhibit mode collapse while achieving a low FID, since a handful of sharp, near-duplicate images can outscore a model that faithfully covers the full data distribution. We argue that precision and recall are essential complements to FID, and that because FID is already saturated, the more meaningful goal is to improve diversity and coverage. Achieving high recall requires a model that explicitly prioritizes mode coverage, unlike most generative models, which optimize sample fidelity. We introduce RTM, which replaces the single-pass latent mapping in style-based generators with an iterative refinement process, and show that this consistently improves both quality and diversity. Integrated with Implicit Maximum Likelihood Estimation (IMLE), which optimizes mode coverage by design, RTM achieves the highest precision and recall among current state-of-the-art approaches while maintaining competitive FID, with improvements across CIFAR-10, CelebA-HQ at 256x256, and nine few-shot benchmarks. RTM also improves StyleGAN2 and StyleGAN2-ADA on CIFAR-10 and AFHQ-v1 at 512x512, demonstrating that the benefit is not specific to IMLE. Unlike flow-matching baselines that achieve competitive FID at the expense of coverage, recursive refinement improves both quality and diversity simultaneously.

  • 4 authors
·
May 13

PatternGSL: A Structured Specification Language for Template-Free and Simulation-Ready 3D Garments

Reconstructing realistic, physically plausible garments from a single image remains a fundamental challenge. Template-free methods capture surface geometry but lack explicit sewing structure for simulation; while programmatic systems are simulation-ready but constrained by predefined templates. This reveals a fundamental representation gap between geometric reconstruction and structured garment construction. We present PatternGSL, a structured garment representation in the form of a template-free and learnable specification language that encodes complete sewing patterns, including panel boundaries, parameterized seams, and explicit stitch topology, in a compact and standardized form. PatternGSL preserves the physical rigor of pattern-based models while removing template dependence, elevating sewing structure as a first-class target for generative modeling. We further propose a vision-language framework that predicts PatternGSL specifications directly from a single image and decodes them into garments using lightweight deterministic validity handling, without optimization-based refinement or manual cleanup. In addition, we introduce PatternGSLData, the first large-scale image-to-GSL paired dataset comprising 300K samples with complete sewing pattern annotations, enabling supervised VLM training for structured garment reconstruction. Experiments demonstrate improved pattern accuracy over prior baselines, explicit sewing-structure recovery, reliable cloth simulation, and pattern-level editing through the same deterministic decoding pipeline. Code and data-processing scripts will be released at https://github.com/PatternGSL/PatternGSL.

  • 7 authors
·
Jun 22

LATTE: Improving Latex Recognition for Tables and Formulae with Iterative Refinement

Portable Document Format (PDF) files are dominantly used for storing and disseminating scientific research, legal documents, and tax information. LaTeX is a popular application for creating PDF documents. Despite its advantages, LaTeX is not WYSWYG -- what you see is what you get, i.e., the LaTeX source and rendered PDF images look drastically different, especially for formulae and tables. This gap makes it hard to modify or export LaTeX sources for formulae and tables from PDF images, and existing work is still limited. First, prior work generates LaTeX sources in a single iteration and struggles with complex LaTeX formulae. Second, existing work mainly recognizes and extracts LaTeX sources for formulae; and is incapable or ineffective for tables. This paper proposes LATTE, the first iterative refinement framework for LaTeX recognition. Specifically, we propose delta-view as feedback, which compares and pinpoints the differences between a pair of rendered images of the extracted LaTeX source and the expected correct image. Such delta-view feedback enables our fault localization model to localize the faulty parts of the incorrect recognition more accurately and enables our LaTeX refinement model to repair the incorrect extraction more accurately. LATTE improves the LaTeX source extraction accuracy of both LaTeX formulae and tables, outperforming existing techniques as well as GPT-4V by at least 7.07% of exact match, with a success refinement rate of 46.08% (formula) and 25.51% (table).

  • 5 authors
·
Sep 21, 2024

VisRefiner: Learning from Visual Differences for Screenshot-to-Code Generation

Screenshot-to-code generation aims to translate user interface screenshots into executable frontend code that faithfully reproduces the target layout and style. Existing multimodal large language models perform this mapping directly from screenshots but are trained without observing the visual outcomes of their generated code. In contrast, human developers iteratively render their implementation, compare it with the design, and learn how visual differences relate to code changes. Inspired by this process, we propose VisRefiner, a training framework that enables models to learn from visual differences between rendered predictions and reference designs. We construct difference-aligned supervision that associates visual discrepancies with corresponding code edits, allowing the model to understand how appearance variations arise from implementation changes. Building on this, we introduce a reinforcement learning stage for self-refinement, where the model improves its generated code by observing both the rendered output and the target design, identifying their visual differences, and updating the code accordingly. Experiments show that VisRefiner substantially improves single-step generation quality and layout fidelity, while also endowing models with strong self-refinement ability. These results demonstrate the effectiveness of learning from visual differences for advancing screenshot-to-code generation.

  • 3 authors
·
Feb 5

Fine-Grained Alignment and Noise Refinement for Compositional Text-to-Image Generation

Text-to-image generative models have made significant advancements in recent years; however, accurately capturing intricate details in textual prompts, such as entity missing, attribute binding errors, and incorrect relationships remains a formidable challenge. In response, we present an innovative, training-free method that directly addresses these challenges by incorporating tailored objectives to account for textual constraints. Unlike layout-based approaches that enforce rigid structures and limit diversity, our proposed approach offers a more flexible arrangement of the scene by imposing just the extracted constraints from the text, without any unnecessary additions. These constraints are formulated as losses-entity missing, entity mixing, attribute binding, and spatial relationships, integrated into a unified loss that is applied in the first generation stage. Furthermore, we introduce a feedback-driven system for fine-grained initial noise refinement. This system integrates a verifier that evaluates the generated image, identifies inconsistencies, and provides corrective feedback. Leveraging this feedback, our refinement method first targets the unmet constraints by refining the faulty attention maps caused by initial noise, through the optimization of selective losses associated with these constraints. Subsequently, our unified loss function is reapplied to proceed the second generation phase. Experimental results demonstrate that our method, relying solely on our proposed objective functions, significantly enhances compositionality, achieving a 24% improvement in human evaluation and a 25% gain in spatial relationships. Furthermore, our fine-grained noise refinement proves effective, boosting performance by up to 5%. Code is available at https://github.com/hadi-hosseini/noise-refinement.

  • 6 authors
·
Mar 9, 2025

DBGroup: Dual-Branch Point Grouping for Weakly Supervised 3D Semantic Instance Segmentation

Weakly supervised 3D instance segmentation is essential for 3D scene understanding, especially as the growing scale of data and high annotation costs associated with fully supervised approaches. Existing methods primarily rely on two forms of weak supervision: one-thing-one-click annotations and bounding box annotations, both of which aim to reduce labeling efforts. However, these approaches still encounter limitations, including labor-intensive annotation processes, high complexity, and reliance on expert annotators. To address these challenges, we propose DBGroup, a two-stage weakly supervised 3D instance segmentation framework that leverages scene-level annotations as a more efficient and scalable alternative. In the first stage, we introduce a Dual-Branch Point Grouping module to generate pseudo labels guided by semantic and mask cues extracted from multi-view images. To further improve label quality, we develop two refinement strategies: Granularity-Aware Instance Merging and Semantic Selection and Propagation. The second stage involves multi-round self-training on an end-to-end instance segmentation network using the refined pseudo-labels. Additionally, we introduce an Instance Mask Filter strategy to address inconsistencies within the pseudo labels. Extensive experiments demonstrate that DBGroup achieves competitive performance compared to sparse-point-level supervised 3D instance segmentation methods, while surpassing state-of-the-art scene-level supervised 3D semantic segmentation approaches. Code is available at https://github.com/liuxuexun/DBGroup.

  • 5 authors
·
Nov 24, 2025

InstantStyle: Free Lunch towards Style-Preserving in Text-to-Image Generation

Tuning-free diffusion-based models have demonstrated significant potential in the realm of image personalization and customization. However, despite this notable progress, current models continue to grapple with several complex challenges in producing style-consistent image generation. Firstly, the concept of style is inherently underdetermined, encompassing a multitude of elements such as color, material, atmosphere, design, and structure, among others. Secondly, inversion-based methods are prone to style degradation, often resulting in the loss of fine-grained details. Lastly, adapter-based approaches frequently require meticulous weight tuning for each reference image to achieve a balance between style intensity and text controllability. In this paper, we commence by examining several compelling yet frequently overlooked observations. We then proceed to introduce InstantStyle, a framework designed to address these issues through the implementation of two key strategies: 1) A straightforward mechanism that decouples style and content from reference images within the feature space, predicated on the assumption that features within the same space can be either added to or subtracted from one another. 2) The injection of reference image features exclusively into style-specific blocks, thereby preventing style leaks and eschewing the need for cumbersome weight tuning, which often characterizes more parameter-heavy designs.Our work demonstrates superior visual stylization outcomes, striking an optimal balance between the intensity of style and the controllability of textual elements. Our codes will be available at https://github.com/InstantStyle/InstantStyle.

  • 5 authors
·
Apr 3, 2024 5

Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching

Organic crystal structure prediction (CSP) is a requirement for computational modelling of organic solids, but traditionally costs several CPU-years per molecule. Generative models such as OXtal dramatically reduce this cost by sampling stable organic crystal structures directly. However, OXtal forgoes explicit lattice parametrization in favour of modelling large crops of the bulk material with expensive triangle layers, which can incur a computational cost of minutes per molecule. In this paper, we reduce this to seconds with Clari, a large-scale flow matching model that generates redundancy-free unit cells and replaces triangle layers with pure pair-bias attention. Clari requires only atom types and bonds as input and does not need an RDKit-sanitizable input molecule, which expands its applicability to challenging chemistries such as fullerenes, metal complexes, and atom clusters. We further ablate key design choices such as auxiliary losses, timestep distributions, noise priors, and self-conditioning. On OXtal's test sets, we surpass OXtal's solve rate while obtaining a speedup of 15-30times. Because Clari also models explicit hydrogens, it supports inference-time scaling via direct energy ranking, without any decoration or relaxation step. When generating 150 crystals and selecting the top-30 by energy, we further improve solve rate while maintaining a speedup of 5-8times. We also introduce the CSD Teaching Subset as a new test split of diverse and complex molecules for future benchmarking. Our contributions enable CSP within seconds, making large-scale virtual screening of organic solids practical. Code is available at https://github.com/aspuru-guzik-group/clari.

  • 7 authors
·
Jun 1

Eigen-1: Adaptive Multi-Agent Refinement with Monitor-Based RAG for Scientific Reasoning

Large language models (LLMs) have recently shown strong progress on scientific reasoning, yet two major bottlenecks remain. First, explicit retrieval fragments reasoning, imposing a hidden "tool tax" of extra tokens and steps. Second, multi-agent pipelines often dilute strong solutions by averaging across all candidates. We address these challenges with a unified framework that combines implicit retrieval and structured collaboration. At its foundation, a Monitor-based retrieval module operates at the token level, integrating external knowledge with minimal disruption to reasoning. On top of this substrate, Hierarchical Solution Refinement (HSR) iteratively designates each candidate as an anchor to be repaired by its peers, while Quality-Aware Iterative Reasoning (QAIR) adapts refinement to solution quality. On Humanity's Last Exam (HLE) Bio/Chem Gold, our framework achieves 48.3\% accuracy -- the highest reported to date, surpassing the strongest agent baseline by 13.4 points and leading frontier LLMs by up to 18.1 points, while simultaneously reducing token usage by 53.5\% and agent steps by 43.7\%. Results on SuperGPQA and TRQA confirm robustness across domains. Error analysis shows that reasoning failures and knowledge gaps co-occur in over 85\% of cases, while diversity analysis reveals a clear dichotomy: retrieval tasks benefit from solution variety, whereas reasoning tasks favor consensus. Together, these findings demonstrate how implicit augmentation and structured refinement overcome the inefficiencies of explicit tool use and uniform aggregation. Code is available at: https://github.com/tangxiangru/Eigen-1.

  • 16 authors
·
Sep 25, 2025

Point or Line? Using Line-based Representation for Panoptic Symbol Spotting in CAD Drawings

We study the task of panoptic symbol spotting, which involves identifying both individual instances of countable things and the semantic regions of uncountable stuff in computer-aided design (CAD) drawings composed of vector graphical primitives. Existing methods typically rely on image rasterization, graph construction, or point-based representation, but these approaches often suffer from high computational costs, limited generality, and loss of geometric structural information. In this paper, we propose VecFormer, a novel method that addresses these challenges through line-based representation of primitives. This design preserves the geometric continuity of the original primitive, enabling more accurate shape representation while maintaining a computation-friendly structure, making it well-suited for vector graphic understanding tasks. To further enhance prediction reliability, we introduce a Branch Fusion Refinement module that effectively integrates instance and semantic predictions, resolving their inconsistencies for more coherent panoptic outputs. Extensive experiments demonstrate that our method establishes a new state-of-the-art, achieving 91.1 PQ, with Stuff-PQ improved by 9.6 and 21.2 points over the second-best results under settings with and without prior information, respectively, highlighting the strong potential of line-based representation as a foundation for vector graphic understanding.

  • 10 authors
·
Oct 16, 2025

Towards Label-Free Single-Cell Phenotyping Using Multi-Task Learning

Label-free single-cell imaging offers a scalable, non-invasive alternative to fluorescence-based cytometry, yet inferring molecular phenotypes directly from bright-field morphology remains challenging. We present a unified Deep Learning (DL) framework that jointly performs White Blood Cell (WBC) classification and continuous protein-expression regression from label-free Differential Phase Contrast (DPC) images. Our model employs a Hybrid architecture that fuses convolutional fine-grained texture features with transformer-based global representations through a learnable cross-branch gating module, enabling robust morpho-molecular inference from DPC images. To support downstream interpretability, we further incorporate a Large Language Model (LLM) that generates concise, biologically grounded summaries of the predicted cell states. Experiments on the Berkeley Single Cell Computational Microscopy (BSCCM) and Blood Cells Image benchmarks demonstrate strong performance, achieving a 91.3% WBC classification accuracy and a 0.72 Pearson correlation for CD16 expression regression on BSCCM. These results underscore the promise of label-free single-cell imaging for cost-effective hematological profiling, enabling simultaneous phenotype identification and quantitative biomarker estimation without fluorescent staining. The source code is available at https://github.com/saqibnaziir/Single-Cell-Phenotyping.

  • 2 authors
·
May 13

Feynman-Kac Correctors in Diffusion: Annealing, Guidance, and Product of Experts

While score-based generative models are the model of choice across diverse domains, there are limited tools available for controlling inference-time behavior in a principled manner, e.g. for composing multiple pretrained models. Existing classifier-free guidance methods use a simple heuristic to mix conditional and unconditional scores to approximately sample from conditional distributions. However, such methods do not approximate the intermediate distributions, necessitating additional 'corrector' steps. In this work, we provide an efficient and principled method for sampling from a sequence of annealed, geometric-averaged, or product distributions derived from pretrained score-based models. We derive a weighted simulation scheme which we call Feynman-Kac Correctors (FKCs) based on the celebrated Feynman-Kac formula by carefully accounting for terms in the appropriate partial differential equations (PDEs). To simulate these PDEs, we propose Sequential Monte Carlo (SMC) resampling algorithms that leverage inference-time scaling to improve sampling quality. We empirically demonstrate the utility of our methods by proposing amortized sampling via inference-time temperature annealing, improving multi-objective molecule generation using pretrained models, and improving classifier-free guidance for text-to-image generation. Our code is available at https://github.com/martaskrt/fkc-diffusion.

  • 9 authors
·
Mar 4, 2025 2

StableMaterials: Enhancing Diversity in Material Generation via Semi-Supervised Learning

We introduce StableMaterials, a novel approach for generating photorealistic physical-based rendering (PBR) materials that integrate semi-supervised learning with Latent Diffusion Models (LDMs). Our method employs adversarial training to distill knowledge from existing large-scale image generation models, minimizing the reliance on annotated data and enhancing the diversity in generation. This distillation approach aligns the distribution of the generated materials with that of image textures from an SDXL model, enabling the generation of novel materials that are not present in the initial training dataset. Furthermore, we employ a diffusion-based refiner model to improve the visual quality of the samples and achieve high-resolution generation. Finally, we distill a latent consistency model for fast generation in just four steps and propose a new tileability technique that removes visual artifacts typically associated with fewer diffusion steps. We detail the architecture and training process of StableMaterials, the integration of semi-supervised training within existing LDM frameworks and show the advantages of our approach. Comparative evaluations with state-of-the-art methods show the effectiveness of StableMaterials, highlighting its potential applications in computer graphics and beyond. StableMaterials is publicly available at https://gvecchio.com/stablematerials.

  • 1 authors
·
Jun 13, 2024

FreeCustom: Tuning-Free Customized Image Generation for Multi-Concept Composition

Benefiting from large-scale pre-trained text-to-image (T2I) generative models, impressive progress has been achieved in customized image generation, which aims to generate user-specified concepts. Existing approaches have extensively focused on single-concept customization and still encounter challenges when it comes to complex scenarios that involve combining multiple concepts. These approaches often require retraining/fine-tuning using a few images, leading to time-consuming training processes and impeding their swift implementation. Furthermore, the reliance on multiple images to represent a singular concept increases the difficulty of customization. To this end, we propose FreeCustom, a novel tuning-free method to generate customized images of multi-concept composition based on reference concepts, using only one image per concept as input. Specifically, we introduce a new multi-reference self-attention (MRSA) mechanism and a weighted mask strategy that enables the generated image to access and focus more on the reference concepts. In addition, MRSA leverages our key finding that input concepts are better preserved when providing images with context interactions. Experiments show that our method's produced images are consistent with the given concepts and better aligned with the input text. Our method outperforms or performs on par with other training-based methods in terms of multi-concept composition and single-concept customization, but is simpler. Codes can be found at https://github.com/aim-uofa/FreeCustom.

  • 7 authors
·
May 22, 2024

RefGC-SR^2: Reference-guided Generated Content Super-Resolution and Refinement

Reference-guided generation (e.g., object compositing, customization) has progressed rapidly, yet current pipelines share a fundamental limitation: the object-centric high-resolution reference image (HRRI) provided by users is downsampled to a fixed low-resolution (LR) before being fed into the model, so the fine-grained details are discarded before the output is even produced. In addition, the generation step then introduces its own artifacts (e.g., identity distortion) on top of this loss. Existing reference-guided generated content refinement (RefGCR) methods can correct some of these artifacts but still operate in the LR domain; reference-guided super-resolution (RefSR) methods recover resolution but assume natural-image degradations and ignore the artifact distribution of generative pipelines. To address both gaps in a single formulation, we introduce a new task: reference-guided generated content super-resolution-refinement (RefGC-SR^2), where the original HRRI is reused at the post-processing stage to recover lost details, refine generative artifacts, and upscale the output simultaneously. We construct the first real-world triplet data generation pipeline for this RefGC-SR^2 task, training a diptych-conditioned generator to synthesize paired low-quality anchors that public pretrained models cannot provide. We further present a frequency-aware diffusion transformer model for RefGC-SR^2 that selectively injects fine details from the HRRI while removing generative artifacts. Extensive experiments demonstrate that our RefGC-SR^2 model successfully (i) refines the object identity faithfully with respect to the reference, and (ii) recovers high-resolution details, so that the final result is significantly higher quality and practically more usable compared to existing RefGCR and RefSR baselines.

  • 4 authors
·
Jun 12 2

SARe: Structure-Aware Large-Scale 3D Fragment Reassembly

3D fragment reassembly aims to recover the rigid poses of unordered fragment point clouds or meshes in a common object coordinate system to reconstruct the complete shape. The problem becomes particularly challenging as the number of fragments grows, since the target shape is unknown and fragments provide weak semantic cues. Existing end-to-end approaches are prone to cascading failures due to unreliable contact reasoning, most notably inaccurate fragment adjacencies. To address this, we propose Structure-Aware Reassembly (SARe), a generative framework with SARe-Gen for Euclidean-space assembly generation and SARe-Refine for inference-time refinement, with explicit contact modeling. SARe-Gen jointly predicts fracture-surface token probabilities and an inter-fragment contact graph to localize contact regions and infer candidate adjacencies. It adopts a query-point-based conditioning scheme and extracts aligned local geometric tokens at query locations from a frozen geometry encoder, yielding queryable structural representations without additional structural pretraining. We further introduce an inference-time refinement stage, SARe-Refine. By verifying candidate contact edges with geometric-consistency checks, it selects reliable substructures and resamples the remaining uncertain regions while keeping verified parts fixed, leading to more stable and consistent assemblies in the many-fragment regime. We evaluate SARe across three settings, including synthetic fractures, simulated fractures from scanned real objects, and real physically fractured scans. The results demonstrate state-of-the-art performance, with more graceful degradation and higher success rates as the fragment count increases in challenging large-scale reassembly.

  • 7 authors
·
Mar 23

FreeGraftor: Training-Free Cross-Image Feature Grafting for Subject-Driven Text-to-Image Generation

Subject-driven image generation aims to synthesize novel scenes that faithfully preserve subject identity from reference images while adhering to textual guidance, yet existing methods struggle with a critical trade-off between fidelity and efficiency. Tuning-based approaches rely on time-consuming and resource-intensive subject-specific optimization, while zero-shot methods fail to maintain adequate subject consistency. In this work, we propose FreeGraftor, a training-free framework that addresses these limitations through cross-image feature grafting. Specifically, FreeGraftor employs semantic matching and position-constrained attention fusion to transfer visual details from reference subjects to the generated image. Additionally, our framework incorporates a novel noise initialization strategy to preserve geometry priors of reference subjects for robust feature matching. Extensive qualitative and quantitative experiments demonstrate that our method enables precise subject identity transfer while maintaining text-aligned scene synthesis. Without requiring model fine-tuning or additional training, FreeGraftor significantly outperforms existing zero-shot and training-free approaches in both subject fidelity and text alignment. Furthermore, our framework can seamlessly extend to multi-subject generation, making it practical for real-world deployment. Our code is available at https://github.com/Nihukat/FreeGraftor.

  • 7 authors
·
Apr 22, 2025

Learning from Label Proportions: Bootstrapping Supervised Learners via Belief Propagation

Learning from Label Proportions (LLP) is a learning problem where only aggregate level labels are available for groups of instances, called bags, during training, and the aim is to get the best performance at the instance-level on the test data. This setting arises in domains like advertising and medicine due to privacy considerations. We propose a novel algorithmic framework for this problem that iteratively performs two main steps. For the first step (Pseudo Labeling) in every iteration, we define a Gibbs distribution over binary instance labels that incorporates a) covariate information through the constraint that instances with similar covariates should have similar labels and b) the bag level aggregated label. We then use Belief Propagation (BP) to marginalize the Gibbs distribution to obtain pseudo labels. In the second step (Embedding Refinement), we use the pseudo labels to provide supervision for a learner that yields a better embedding. Further, we iterate on the two steps again by using the second step's embeddings as new covariates for the next iteration. In the final iteration, a classifier is trained using the pseudo labels. Our algorithm displays strong gains against several SOTA baselines (up to 15%) for the LLP Binary Classification problem on various dataset types - tabular and Image. We achieve these improvements with minimal computational overhead above standard supervised learning due to Belief Propagation, for large bag sizes, even for a million samples.

  • 5 authors
·
Oct 12, 2023

CYCLE: Learning to Self-Refine the Code Generation

Pre-trained code language models have achieved promising performance in code generation and improved the programming efficiency of human developers. However, their self-refinement capability is typically overlooked by the existing evaluations of code LMs, which focus only on the accuracy of the one-time prediction. For the cases when code LMs fail to implement the correct program, developers actually find it hard to debug and fix the faulty prediction since it is not written by the developers themselves. Unfortunately, our study reveals that code LMs cannot efficiently self-refine their faulty generations as well. In this paper, we propose CYCLE framework, learning to self-refine the faulty generation according to the available feedback, such as the execution results reported by the test suites. We evaluate CYCLE on three popular code generation benchmarks, HumanEval, MBPP, and APPS. The results reveal that CYCLE successfully maintains, sometimes improves, the quality of one-time code generation, while significantly improving the self-refinement capability of code LMs. We implement four variants of CYCLE with varied numbers of parameters across 350M, 1B, 2B, and 3B, and the experiments show that CYCLE consistently boosts the code generation performance, by up to 63.5%, across benchmarks and varied model sizes. We also notice that CYCLE outperforms code LMs that have 3times more parameters in self-refinement.

  • 4 authors
·
Mar 27, 2024

UltraShape 1.0: High-Fidelity 3D Shape Generation via Scalable Geometric Refinement

In this report, we introduce UltraShape 1.0, a scalable 3D diffusion framework for high-fidelity 3D geometry generation. The proposed approach adopts a two-stage generation pipeline: a coarse global structure is first synthesized and then refined to produce detailed, high-quality geometry. To support reliable 3D generation, we develop a comprehensive data processing pipeline that includes a novel watertight processing method and high-quality data filtering. This pipeline improves the geometric quality of publicly available 3D datasets by removing low-quality samples, filling holes, and thickening thin structures, while preserving fine-grained geometric details. To enable fine-grained geometry refinement, we decouple spatial localization from geometric detail synthesis in the diffusion process. We achieve this by performing voxel-based refinement at fixed spatial locations, where voxel queries derived from coarse geometry provide explicit positional anchors encoded via RoPE, allowing the diffusion model to focus on synthesizing local geometric details within a reduced, structured solution space. Our model is trained exclusively on publicly available 3D datasets, achieving strong geometric quality despite limited training resources. Extensive evaluations demonstrate that UltraShape 1.0 performs competitively with existing open-source methods in both data processing quality and geometry generation. All code and trained models will be released to support future research.

  • 13 authors
·
Dec 24, 2025 4

VideoRepair: Improving Text-to-Video Generation via Misalignment Evaluation and Localized Refinement

Recent text-to-video (T2V) diffusion models have demonstrated impressive generation capabilities across various domains. However, these models often generate videos that have misalignments with text prompts, especially when the prompts describe complex scenes with multiple objects and attributes. To address this, we introduce VideoRepair, a novel model-agnostic, training-free video refinement framework that automatically identifies fine-grained text-video misalignments and generates explicit spatial and textual feedback, enabling a T2V diffusion model to perform targeted, localized refinements. VideoRepair consists of four stages: In (1) video evaluation, we detect misalignments by generating fine-grained evaluation questions and answering those questions with MLLM. In (2) refinement planning, we identify accurately generated objects and then create localized prompts to refine other areas in the video. Next, in (3) region decomposition, we segment the correctly generated area using a combined grounding module. We regenerate the video by adjusting the misaligned regions while preserving the correct regions in (4) localized refinement. On two popular video generation benchmarks (EvalCrafter and T2V-CompBench), VideoRepair substantially outperforms recent baselines across various text-video alignment metrics. We provide a comprehensive analysis of VideoRepair components and qualitative examples.

  • 4 authors
·
Nov 22, 2024 3

GLoRe: When, Where, and How to Improve LLM Reasoning via Global and Local Refinements

State-of-the-art language models can exhibit impressive reasoning refinement capabilities on math, science or coding tasks. However, recent work demonstrates that even the best models struggle to identify when and where to refine without access to external feedback. Outcome-based Reward Models (ORMs), trained to predict correctness of the final answer indicating when to refine, offer one convenient solution for deciding when to refine. Process Based Reward Models (PRMs), trained to predict correctness of intermediate steps, can then be used to indicate where to refine. But they are expensive to train, requiring extensive human annotations. In this paper, we propose Stepwise ORMs (SORMs) which are trained, only on synthetic data, to approximate the expected future reward of the optimal policy or V^{star}. More specifically, SORMs are trained to predict the correctness of the final answer when sampling the current policy many times (rather than only once as in the case of ORMs). Our experiments show that SORMs can more accurately detect incorrect reasoning steps compared to ORMs, thus improving downstream accuracy when doing refinements. We then train global refinement models, which take only the question and a draft solution as input and predict a corrected solution, and local refinement models which also take as input a critique indicating the location of the first reasoning error. We generate training data for both models synthetically by reusing data used to train the SORM. We find combining global and local refinements, using the ORM as a reranker, significantly outperforms either one individually, as well as a best of three sample baseline. With this strategy we can improve the accuracy of a LLaMA-2 13B model (already fine-tuned with RL) on GSM8K from 53\% to 65\% when greedily sampled.

  • 7 authors
·
Feb 13, 2024 1

RefDecoder: Enhancing Visual Generation with Conditional Video Decoding

Video generation powers a vast array of downstream applications. However, while the de facto standard, i.e., latent diffusion models, typically employ heavily conditioned denoising networks, their decoders often remain unconditional. We observe that this architectural asymmetry leads to significant loss of detail and inconsistency relative to the input image. To address this, we argue that the decoder requires equal conditioning to preserve structural integrity. We introduce RefDecoder, a reference-conditioned video VAE decoder by injecting high-fidelity reference image signal directly into the decoding process via reference attention. Specifically, a lightweight image encoder maps the reference frame into the detail-rich high-dimensional tokens, which are co-processed with the denoised video latent tokens at each decoder up-sampling stage. We demonstrate consistent improvements across several distinct decoder backbones (e.g., Wan 2.1 and VideoVAE+), achieving up to +2.1dB PSNR over the unconditional baselines on the Inter4K, WebVid, and Large Motion reconstruction benchmarks. Notably, RefDecoder can be directly swapped into existing video generation systems without additional fine-tuning, and we report across-the-board improvements in subject consistency, background consistency, and overall quality scores on the VBench I2V benchmark. Beyond I2V, RefDecoder generalizes well to a wide range of visual generation tasks such as style transfer and video editing refinement.

  • 5 authors
·
May 13

Heavy Labels Out! Dataset Distillation with Label Space Lightening

Dataset distillation or condensation aims to condense a large-scale training dataset into a much smaller synthetic one such that the training performance of distilled and original sets on neural networks are similar. Although the number of training samples can be reduced substantially, current state-of-the-art methods heavily rely on enormous soft labels to achieve satisfactory performance. As a result, the required storage can be comparable even to original datasets, especially for large-scale ones. To solve this problem, instead of storing these heavy labels, we propose a novel label-lightening framework termed HeLlO aiming at effective image-to-label projectors, with which synthetic labels can be directly generated online from synthetic images. Specifically, to construct such projectors, we leverage prior knowledge in open-source foundation models, e.g., CLIP, and introduce a LoRA-like fine-tuning strategy to mitigate the gap between pre-trained and target distributions, so that original models for soft-label generation can be distilled into a group of low-rank matrices. Moreover, an effective image optimization method is proposed to further mitigate the potential error between the original and distilled label generators. Extensive experiments demonstrate that with only about 0.003% of the original storage required for a complete set of soft labels, we achieve comparable performance to current state-of-the-art dataset distillation methods on large-scale datasets. Our code will be available.

  • 5 authors
·
Aug 15, 2024 2

C5T5: Controllable Generation of Organic Molecules with Transformers

Methods for designing organic materials with desired properties have high potential impact across fields such as medicine, renewable energy, petrochemical engineering, and agriculture. However, using generative modeling to design substances with desired properties is difficult because candidate compounds must satisfy multiple constraints, including synthetic accessibility and other metrics that are intuitive to domain experts but challenging to quantify. We propose C5T5, a novel self-supervised pretraining method that enables transformers to make zero-shot select-and-replace edits, altering organic substances towards desired property values. C5T5 operates on IUPAC names -- a standardized molecular representation that intuitively encodes rich structural information for organic chemists but that has been largely ignored by the ML community. Our technique requires no edited molecule pairs to train and only a rough estimate of molecular properties, and it has the potential to model long-range dependencies and symmetric molecular structures more easily than graph-based methods. C5T5 also provides a powerful interface to domain experts: it grants users fine-grained control over the generative process by selecting and replacing IUPAC name fragments, which enables experts to leverage their intuitions about structure-activity relationships. We demonstrate C5T5's effectiveness on four physical properties relevant for drug discovery, showing that it learns successful and chemically intuitive strategies for altering molecules towards desired property values.

  • 5 authors
·
Aug 23, 2021

Improving Classifier-Free Guidance of Flow Matching via Manifold Projection

Classifier-free guidance (CFG) is a widely used technique for controllable generation in diffusion and flow-based models. Despite its empirical success, CFG relies on a heuristic linear extrapolation that is often sensitive to the guidance scale. In this work, we provide a principled interpretation of CFG through the lens of optimization. We demonstrate that the velocity field in flow matching corresponds to the gradient of a sequence of smoothed distance functions, which guides latent variables toward the scaled target image set. This perspective reveals that the standard CFG formulation is an approximation of this gradient, where the prediction gap, the discrepancy between conditional and unconditional outputs, governs guidance sensitivity. Leveraging this insight, we reformulate the CFG sampling as a homotopy optimization with a manifold constraint. This formulation necessitates a manifold projection step, which we implement via an incremental gradient descent scheme during sampling. To improve computational efficiency and stability, we further enhance this iterative process with Anderson Acceleration without requiring additional model evaluations. Our proposed methods are training-free and consistently refine generation fidelity, prompt alignment, and robustness to the guidance scale. We validate their effectiveness across diverse benchmarks, demonstrating significant improvements on large-scale models such as DiT-XL-2-256, Flux, and Stable Diffusion 3.5.

  • 4 authors
·
Jan 29

Hybrid guiding: A multi-resolution refinement approach for semantic segmentation of gigapixel histopathological images

Histopathological cancer diagnostics has become more complex, and the increasing number of biopsies is a challenge for most pathology laboratories. Thus, development of automatic methods for evaluation of histopathological cancer sections would be of value. In this study, we used 624 whole slide images (WSIs) of breast cancer from a Norwegian cohort. We propose a cascaded convolutional neural network design, called H2G-Net, for semantic segmentation of gigapixel histopathological images. The design involves a detection stage using a patch-wise method, and a refinement stage using a convolutional autoencoder. To validate the design, we conducted an ablation study to assess the impact of selected components in the pipeline on tumour segmentation. Guiding segmentation, using hierarchical sampling and deep heatmap refinement, proved to be beneficial when segmenting the histopathological images. We found a significant improvement when using a refinement network for postprocessing the generated tumour segmentation heatmaps. The overall best design achieved a Dice score of 0.933 on an independent test set of 90 WSIs. The design outperformed single-resolution approaches, such as cluster-guided, patch-wise high-resolution classification using MobileNetV2 (0.872) and a low-resolution U-Net (0.874). In addition, segmentation on a representative x400 WSI took ~58 seconds, using only the CPU. The findings demonstrate the potential of utilizing a refinement network to improve patch-wise predictions. The solution is efficient and does not require overlapping patch inference or ensembling. Furthermore, we showed that deep neural networks can be trained using a random sampling scheme that balances on multiple different labels simultaneously, without the need of storing patches on disk. Future work should involve more efficient patch generation and sampling, as well as improved clustering.

  • 9 authors
·
Dec 6, 2021

Elucidating The Design Space of Classifier-Guided Diffusion Generation

Guidance in conditional diffusion generation is of great importance for sample quality and controllability. However, existing guidance schemes are to be desired. On one hand, mainstream methods such as classifier guidance and classifier-free guidance both require extra training with labeled data, which is time-consuming and unable to adapt to new conditions. On the other hand, training-free methods such as universal guidance, though more flexible, have yet to demonstrate comparable performance. In this work, through a comprehensive investigation into the design space, we show that it is possible to achieve significant performance improvements over existing guidance schemes by leveraging off-the-shelf classifiers in a training-free fashion, enjoying the best of both worlds. Employing calibration as a general guideline, we propose several pre-conditioning techniques to better exploit pretrained off-the-shelf classifiers for guiding diffusion generation. Extensive experiments on ImageNet validate our proposed method, showing that state-of-the-art diffusion models (DDPM, EDM, DiT) can be further improved (up to 20%) using off-the-shelf classifiers with barely any extra computational cost. With the proliferation of publicly available pretrained classifiers, our proposed approach has great potential and can be readily scaled up to text-to-image generation tasks. The code is available at https://github.com/AlexMaOLS/EluCD/tree/main.

  • 4 authors
·
Oct 17, 2023

RefineBench: Evaluating Refinement Capability of Language Models via Checklists

Can language models (LMs) self-refine their own responses? This question is increasingly relevant as a wide range of real-world user interactions involve refinement requests. However, prior studies have largely tested LMs' refinement abilities on verifiable tasks such as competition math or symbolic reasoning with simplified scaffolds, whereas users often pose open-ended queries and provide varying degrees of feedback on what they desire. The recent advent of reasoning models that exhibit self-reflection patterns in their chains-of-thought further motivates this question. To analyze this, we introduce RefineBench, a benchmark of 1,000 challenging problems across 11 domains paired with a checklist-based evaluation framework. We evaluate two refinement modes: (1) guided refinement, where an LM is provided natural language feedback, and (2) self-refinement, where LMs attempt to improve without guidance. In the self-refinement setting, even frontier LMs such as Gemini 2.5 Pro and GPT-5 achieve modest baseline scores of 31.3% and 29.1%, respectively, and most models fail to consistently improve across iterations (e.g., Gemini-2.5-Pro gains only +1.8%, while DeepSeek-R1 declines by -0.1%). By contrast, in guided refinement, both proprietary LMs and large open-weight LMs (>70B) can leverage targeted feedback to refine responses to near-perfect levels within five turns. These findings suggest that frontier LMs require breakthroughs to self-refine their incorrect responses, and that RefineBench provides a valuable testbed for tracking progress.

Lyra: Orchestrating Dual Correction in Automated Theorem Proving

Large Language Models (LLMs) present an intriguing avenue for exploration in the field of formal theorem proving. Nevertheless, their full potential, particularly concerning the mitigation of hallucinations and refinement through prover error messages, remains an area that has yet to be thoroughly investigated. To enhance the effectiveness of LLMs in the field, we introduce the Lyra, a new framework that employs two distinct correction mechanisms: Tool Correction (TC) and Conjecture Correction (CC). To implement Tool Correction in the post-processing of formal proofs, we leverage prior knowledge to utilize predefined prover tools (e.g., Sledgehammer) for guiding the replacement of incorrect tools. Tool Correction significantly contributes to mitigating hallucinations, thereby improving the overall accuracy of the proof. In addition, we introduce Conjecture Correction, an error feedback mechanism designed to interact with prover to refine formal proof conjectures with prover error messages. Compared to the previous refinement framework, the proposed Conjecture Correction refines generation with instruction but does not collect paired (generation, error & refinement) prompts. Our method has achieved state-of-the-art (SOTA) performance on both miniF2F validation (48.0% -> 55.3%) and test (45.5% -> 51.2%). We also present 3 IMO problems solved by Lyra. We believe Tool Correction (post-process for hallucination mitigation) and Conjecture Correction (subgoal adjustment from interaction with environment) could provide a promising avenue for future research in this field.

  • 9 authors
·
Sep 27, 2023

Think Thrice Before You Act: Progressive Thought Refinement in Large Language Models

Recent advancements in large language models (LLMs) have demonstrated that progressive refinement, rather than providing a single answer, results in more accurate and thoughtful outputs. However, existing methods often rely heavily on supervision signals to evaluate previous responses, making it difficult to assess output quality in more open-ended scenarios effectively. Additionally, these methods are typically designed for specific tasks, which limits their generalization to new domains. To address these limitations, we propose Progressive Thought Refinement (PTR), a framework that enables LLMs to refine their responses progressively. PTR operates in two phases: (1) Thought data construction stage: We propose a weak and strong model collaborative selection strategy to build a high-quality progressive refinement dataset to ensure logical consistency from thought to answers, and the answers are gradually refined in each round. (2) Thought-Mask Fine-Tuning Phase: We design a training structure to mask the "thought" and adjust loss weights to encourage LLMs to refine prior thought, teaching them to implicitly understand "how to improve" rather than "what is correct." Experimental results show that PTR significantly enhances LLM performance across ten diverse tasks (avg. from 49.6% to 53.5%) without task-specific fine-tuning. Notably, in more open-ended tasks, LLMs also demonstrate substantial improvements in the quality of responses beyond mere accuracy, suggesting that PTR truly teaches LLMs to self-improve over time.

  • 12 authors
·
Oct 17, 2024

Molecular Identifier Visual Prompt and Verifiable Reinforcement Learning for Chemical Reaction Diagram Parsing

Reaction diagram parsing (RxnDP) is critical for extracting chemical synthesis information from literature. Although recent Vision-Language Models (VLMs) have emerged as a promising paradigm to automate this complex visual reasoning task, their application is fundamentally bottlenecked by the inability to align visual chemical entities with pre-trained knowledge, alongside the inherent discrepancy between token-level training and reaction-level evaluation. To address these dual challenges, this work enhances VLM-based RxnDP from two complementary perspectives: prompting representation and learning paradigms. First, we propose Identifier as Visual Prompting (IdtVP), which leverages naturally occurring molecule identifiers (e.g., bold numerals like 1a) to activate the chemical knowledge acquired during VLM pre-training. IdtVP enables powerful zero-shot and out-of-distribution capabilities, outperforming existing prompting strategies. Second, to further optimize performance within fine-tuning paradigms, we introduce Re3-DAPO, a reinforcement learning algorithm that leverages verifiable rewards to directly optimize reaction-level metrics, thereby achieving consistent gains over standard supervised fine-tuning. Additionally, we release the ScannedRxn benchmark, comprising scanned historical reaction diagrams with real-world artifacts, to rigorously assess model robustness and out-of-distribution ability. Our contributions advance the accuracy and generalization of VLM-based reaction diagram parsing. We will release data, models, and code on GitHub.

  • 14 authors
·
Mar 16

Enhancing Dataset Distillation via Non-Critical Region Refinement

Dataset distillation has become a popular method for compressing large datasets into smaller, more efficient representations while preserving critical information for model training. Data features are broadly categorized into two types: instance-specific features, which capture unique, fine-grained details of individual examples, and class-general features, which represent shared, broad patterns across a class. However, previous approaches often struggle to balance these features-some focus solely on class-general patterns, neglecting finer instance details, while others prioritize instance-specific features, overlooking the shared characteristics essential for class-level understanding. In this paper, we introduce the Non-Critical Region Refinement Dataset Distillation (NRR-DD) method, which preserves instance-specific details and fine-grained regions in synthetic data while enriching non-critical regions with class-general information. This approach enables models to leverage all pixel information, capturing both feature types and enhancing overall performance. Additionally, we present Distance-Based Representative (DBR) knowledge transfer, which eliminates the need for soft labels in training by relying on the distance between synthetic data predictions and one-hot encoded labels. Experimental results show that NRR-DD achieves state-of-the-art performance on both small- and large-scale datasets. Furthermore, by storing only two distances per instance, our method delivers comparable results across various settings. The code is available at https://github.com/tmtuan1307/NRR-DD.

  • 5 authors
·
Mar 23, 2025

Refaçade: Editing Object with Given Reference Texture

Recent advances in diffusion models have brought remarkable progress in image and video editing, yet some tasks remain underexplored. In this paper, we introduce a new task, Object Retexture, which transfers local textures from a reference object to a target object in images or videos. To perform this task, a straightforward solution is to use ControlNet conditioned on the source structure and the reference texture. However, this approach suffers from limited controllability for two reasons: conditioning on the raw reference image introduces unwanted structural information, and it fails to disentangle the visual texture and structure information of the source. To address this problem, we propose Refaçade, a method that consists of two key designs to achieve precise and controllable texture transfer in both images and videos. First, we employ a texture remover trained on paired textured/untextured 3D mesh renderings to remove appearance information while preserving the geometry and motion of source videos. Second, we disrupt the reference global layout using a jigsaw permutation, encouraging the model to focus on local texture statistics rather than the global layout of the object. Extensive experiments demonstrate superior visual quality, precise editing, and controllability, outperforming strong baselines in both quantitative and human evaluations. Code is available at https://github.com/fishZe233/Refacade.

  • 6 authors
·
Dec 4, 2025