MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures

The automated analysis of chemical literature holds promise to accelerate discovery in fields such as material science and drug development. In particular, search capabilities for chemical structures and Markush structures (chemical structure templates) within patent documents are valuable, e.g., for prior-art search. Advancements have been made in the automatic extraction of chemical structures from text and images, yet the Markush structures remain largely unexplored due to their complex multi-modal nature. In this work, we present MarkushGrapher, a multi-modal approach for recognizing Markush structures in documents. Our method jointly encodes text, image, and layout information through a Vision-Text-Layout encoder and an Optical Chemical Structure Recognition vision encoder. These representations are merged and used to auto-regressively generate a sequential graph representation of the Markush structure along with a table defining its variable groups. To overcome the lack of real-world training data, we propose a synthetic data generation pipeline that produces a wide range of realistic Markush structures. Additionally, we present M2S, the first annotated benchmark of real-world Markush structures, to advance research on this challenging task. Extensive experiments demonstrate that our approach outperforms state-of-the-art chemistry-specific and general-purpose vision-language models in most evaluation settings. Code, models, and datasets will be available.

Towards Extreme Pruning of LLMs with Plug-and-Play Mixed Sparsity

N:M structured pruning is essential for large language models (LLMs) because it can remove less important network weights and reduce the memory and computation requirements. Existing pruning methods mainly focus on designing metrics to measure the importance of network components to guide pruning. Apart from the impact of these metrics, we observe that different layers have different sensitivities over the network performance. Thus, we propose an efficient method based on the trace of Fisher Information Matrix (FIM) to quantitatively measure and verify the different sensitivities across layers. Based on this, we propose Mixed Sparsity Pruning (MSP) which uses a pruning-oriented evolutionary algorithm (EA) to determine the optimal sparsity levels for different layers. To guarantee fast convergence and achieve promising performance, we utilize efficient FIM-inspired layer-wise sensitivity to initialize the population of EA. In addition, our MSP can work as a plug-and-play module, ready to be integrated into existing pruning methods. Extensive experiments on LLaMA and LLaMA-2 on language modeling and zero-shot tasks demonstrate our superior performance. In particular, in extreme pruning ratio (e.g. 75%), our method significantly outperforms existing methods in terms of perplexity (PPL) by orders of magnitude (Figure 1).

Accessing the Effect of Phyllotaxy and Planting Density on Light Use Efficiency in Field-Grown Maize using 3D Reconstructions

High-density planting is a widely adopted strategy to enhance maize productivity, yet it introduces challenges such as increased interplant competition and shading, which can limit light capture and overall yield potential. In response, some maize plants naturally reorient their canopies to optimize light capture, a process known as canopy reorientation. Understanding this adaptive response and its impact on light capture is crucial for maximizing agricultural yield potential. This study introduces an end-to-end framework that integrates realistic 3D reconstructions of field-grown maize with photosynthetically active radiation (PAR) modeling to assess the effects of phyllotaxy and planting density on light interception. In particular, using 3D point clouds derived from field data, virtual fields for a diverse set of maize genotypes were constructed and validated against field PAR measurements. Using this framework, we present detailed analyses of the impact of canopy orientations, plant and row spacings, and planting row directions on PAR interception throughout a typical growing season. Our findings highlight significant variations in light interception efficiency across different planting densities and canopy orientations. By elucidating the relationship between canopy architecture and light capture, this study offers valuable guidance for optimizing maize breeding and cultivation strategies across diverse agricultural settings.

AgriField3D: A Curated 3D Point Cloud and Procedural Model Dataset of Field-Grown Maize from a Diversity Panel

The application of artificial intelligence (AI) in three-dimensional (3D) agricultural research, particularly for maize, has been limited by the scarcity of large-scale, diverse datasets. While 2D image datasets are abundant, they fail to capture essential structural details such as leaf architecture, plant volume, and spatial arrangements that 3D data provide. To address this limitation, we present AgriField3D (https://baskargroup.github.io/AgriField3D/), a curated dataset of 3D point clouds of field-grown maize plants from a diverse genetic panel, designed to be AI-ready for advancing agricultural research. Our dataset comprises over 1,000 high-quality point clouds collected using a Terrestrial Laser Scanner, complemented by procedural models that provide structured, parametric representations of maize plants. These procedural models, generated using Non-Uniform Rational B-Splines (NURBS) and optimized via a two-step process combining Particle Swarm Optimization (PSO) and differentiable programming, enable precise, scalable reconstructions of leaf surfaces and plant architectures. To enhance usability, we performed graph-based segmentation to isolate individual leaves and stalks, ensuring consistent labeling across all samples. We also conducted rigorous manual quality control on all datasets, correcting errors in segmentation, ensuring accurate leaf ordering, and validating metadata annotations. The dataset further includes metadata detailing plant morphology and quality, alongside multi-resolution subsampled versions (100k, 50k, 10k points) optimized for various computational needs. By integrating point cloud data of field grown plants with high-fidelity procedural models and ensuring meticulous manual validation, AgriField3D provides a comprehensive foundation for AI-driven phenotyping, plant structural analysis, and 3D applications in agricultural research.

Tera-MIND: Tera-scale mouse brain simulation via spatial mRNA-guided diffusion

Holistic 3D modeling of molecularly defined brain structures is crucial for understanding complex brain functions. Emerging tissue profiling technologies enable the construction of a comprehensive atlas of the mammalian brain with sub-cellular resolution and spatially resolved gene expression data. However, such tera-scale volumetric datasets present significant computational challenges in understanding complex brain functions within their native 3D spatial context. Here, we propose the novel generative approach $\textbf{Tera-MIND}$, which can simulate $\textbf{Tera}$-scale $\textbf{M}$ouse bra$\textbf{IN}$s in 3D using a patch-based and boundary-aware $\textbf{D}$iffusion model. Taking spatial transcriptomic data as the conditional input, we generate virtual mouse brains with comprehensive cellular morphological detail at teravoxel scale. Through the lens of 3D $gene$-$gene$ self-attention, we identify spatial molecular interactions for key transcriptomic pathways in the murine brain, exemplified by glutamatergic and dopaminergic neuronal systems. Importantly, these $in$-$silico$ biological findings are consistent and reproducible across three tera-scale virtual mouse brains. Therefore, Tera-MIND showcases a promising path toward efficient and generative simulations of whole organ systems for biomedical research. Project website: https://musikisomorphie.github.io/Tera-MIND.html

Calibrating LLMs with Information-Theoretic Evidential Deep Learning

Fine-tuned large language models (LLMs) often exhibit overconfidence, particularly when trained on small datasets, resulting in poor calibration and inaccurate uncertainty estimates. Evidential Deep Learning (EDL), an uncertainty-aware approach, enables uncertainty estimation in a single forward pass, making it a promising method for calibrating fine-tuned LLMs. However, despite its computational efficiency, EDL is prone to overfitting, as its training objective can result in overly concentrated probability distributions. To mitigate this, we propose regularizing EDL by incorporating an information bottleneck (IB). Our approach IB-EDL suppresses spurious information in the evidence generated by the model and encourages truly predictive information to influence both the predictions and uncertainty estimates. Extensive experiments across various fine-tuned LLMs and tasks demonstrate that IB-EDL outperforms both existing EDL and non-EDL approaches. By improving the trustworthiness of LLMs, IB-EDL facilitates their broader adoption in domains requiring high levels of confidence calibration. Code is available at https://github.com/sandylaker/ib-edl.

FEMBA: Efficient and Scalable EEG Analysis with a Bidirectional Mamba Foundation Model

Accurate and efficient electroencephalography (EEG) analysis is essential for detecting seizures and artifacts in long-term monitoring, with applications spanning hospital diagnostics to wearable health devices. Robust EEG analytics have the potential to greatly improve patient care. However, traditional deep learning models, especially Transformer-based architectures, are hindered by their quadratic time and memory complexity, making them less suitable for resource-constrained environments. To address these challenges, we present FEMBA (Foundational EEG Mamba + Bidirectional Architecture), a novel self-supervised framework that establishes new efficiency benchmarks for EEG analysis through bidirectional state-space modeling. Unlike Transformer-based models, which incur quadratic time and memory complexity, FEMBA scales linearly with sequence length, enabling more scalable and efficient processing of extended EEG recordings. Trained on over 21,000 hours of unlabeled EEG and fine-tuned on three downstream tasks, FEMBA achieves competitive performance in comparison with transformer models, with significantly lower computational cost. Specifically, it reaches 81.82% balanced accuracy (0.8921 AUROC) on TUAB and 0.949 AUROC on TUAR, while a tiny 7.8M-parameter variant demonstrates viability for resource-constrained devices. These results pave the way for scalable, general-purpose EEG analytics in both clinical and highlight FEMBA as a promising candidate for wearable applications.

CEReBrO: Compact Encoder for Representations of Brain Oscillations Using Efficient Alternating Attention

Electroencephalograph (EEG) is a crucial tool for studying brain activity. Recently, self-supervised learning methods leveraging large unlabeled datasets have emerged as a potential solution to the scarcity of widely available annotated EEG data. However, current methods suffer from at least one of the following limitations: i) sub-optimal EEG signal modeling, ii) model sizes in the hundreds of millions of trainable parameters, and iii) reliance on private datasets and/or inconsistent public benchmarks, hindering reproducibility. To address these challenges, we introduce a Compact Encoder for Representations of Brain Oscillations using alternating attention (CEReBrO), a new small EEG foundation model. Our tokenization scheme represents EEG signals at a per-channel patch granularity. We propose an alternating attention mechanism that jointly models intra-channel temporal dynamics and inter-channel spatial correlations, achieving 2x speed improvement with 6x less memory required compared to standard self-attention. We present several model sizes ranging from 3.6 million to 85 million parameters. Pre-trained on over 20,000 hours of publicly available scalp EEG recordings with diverse channel configurations, our models set new benchmarks in emotion detection and seizure detection tasks, with competitive performance in anomaly classification and gait prediction. This validates our models' effectiveness and effictiveness.

Hierarchical Information Flow for Generalized Efficient Image Restoration

While vision transformers show promise in numerous image restoration (IR) tasks, the challenge remains in efficiently generalizing and scaling up a model for multiple IR tasks. To strike a balance between efficiency and model capacity for a generalized transformer-based IR method, we propose a hierarchical information flow mechanism for image restoration, dubbed Hi-IR, which progressively propagates information among pixels in a bottom-up manner. Hi-IR constructs a hierarchical information tree representing the degraded image across three levels. Each level encapsulates different types of information, with higher levels encompassing broader objects and concepts and lower levels focusing on local details. Moreover, the hierarchical tree architecture removes long-range self-attention, improves the computational efficiency and memory utilization, thus preparing it for effective model scaling. Based on that, we explore model scaling to improve our method's capabilities, which is expected to positively impact IR in large-scale training settings. Extensive experimental results show that Hi-IR achieves state-of-the-art performance in seven common image restoration tasks, affirming its effectiveness and generalizability.

MambaIRv2: Attentive State Space Restoration

The Mamba-based image restoration backbones have recently demonstrated significant potential in balancing global reception and computational efficiency. However, the inherent causal modeling limitation of Mamba, where each token depends solely on its predecessors in the scanned sequence, restricts the full utilization of pixels across the image and thus presents new challenges in image restoration. In this work, we propose MambaIRv2, which equips Mamba with the non-causal modeling ability similar to ViTs to reach the attentive state space restoration model. Specifically, the proposed attentive state-space equation allows to attend beyond the scanned sequence and facilitate image unfolding with just one single scan. Moreover, we further introduce a semantic-guided neighboring mechanism to encourage interaction between distant but similar pixels. Extensive experiments show our MambaIRv2 outperforms SRFormer by \textbf{even 0.35dB} PSNR for lightweight SR even with \textbf{9.3\% less} parameters and suppresses HAT on classic SR by \textbf{up to 0.29dB}. Code is available at \url{https://github.com/csguoh/MambaIR}.