Unlocking a New Rust Programming Experience: Fast and Slow Thinking with LLMs to Conquer Undefined Behaviors

To provide flexibility and low-level interaction capabilities, the unsafe tag in Rust is essential in many projects, but undermines memory safety and introduces Undefined Behaviors (UBs) that reduce safety. Eliminating these UBs requires a deep understanding of Rust's safety rules and strong typing. Traditional methods require depth analysis of code, which is laborious and depends on knowledge design. The powerful semantic understanding capabilities of LLM offer new opportunities to solve this problem. Although existing large model debugging frameworks excel in semantic tasks, limited by fixed processes and lack adaptive and dynamic adjustment capabilities. Inspired by the dual process theory of decision-making (Fast and Slow Thinking), we present a LLM-based framework called RustBrain that automatically and flexibly minimizes UBs in Rust projects. Fast thinking extracts features to generate solutions, while slow thinking decomposes, verifies, and generalizes them abstractly. To apply verification and generalization results to solution generation, enabling dynamic adjustments and precise outputs, RustBrain integrates two thinking through a feedback mechanism. Experimental results on Miri dataset show a 94.3% pass rate and 80.4% execution rate, improving flexibility and Rust projects safety.

NatureLM: Deciphering the Language of Nature for Scientific Discovery

Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers have developed foundation models for individual scientific domains, including small molecules, materials, proteins, DNA, and RNA. However, these models are typically trained in isolation, lacking the ability to integrate across different scientific domains. Recognizing that entities within these domains can all be represented as sequences, which together form the "language of nature", we introduce Nature Language Model (briefly, NatureLM), a sequence-based science foundation model designed for scientific discovery. Pre-trained with data from multiple scientific domains, NatureLM offers a unified, versatile model that enables various applications including: (i) generating and optimizing small molecules, proteins, RNA, and materials using text instructions; (ii) cross-domain generation/design, such as protein-to-molecule and protein-to-RNA generation; and (iii) achieving state-of-the-art performance in tasks like SMILES-to-IUPAC translation and retrosynthesis on USPTO-50k. NatureLM offers a promising generalist approach for various scientific tasks, including drug discovery (hit generation/optimization, ADMET optimization, synthesis), novel material design, and the development of therapeutic proteins or nucleotides. We have developed NatureLM models in different sizes (1 billion, 8 billion, and 46.7 billion parameters) and observed a clear improvement in performance as the model size increases.

\underline{E2}Former: A Linear-time \underline{E}fficient and \underline{E}quivariant Trans\underline{former} for Scalable Molecular Modeling

Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the high cost of constructing edge features via spherical tensor products, making them impractical for large-scale systems. To address this limitation, we introduce E2Former, an equivariant and efficient transformer architecture that incorporates the Wigner $6j$ convolution (Wigner $6j$ Conv). By shifting the computational burden from edges to nodes, the Wigner $6j$ Conv reduces the complexity from $O(|\mathcal{E}|)$ to $ O(| \mathcal{V}|)$ while preserving both the model's expressive power and rotational equivariance. We show that this approach achieves a 7x-30x speedup compared to conventional $\mathrm{SO}(3)$ convolutions. Furthermore, our empirical results demonstrate that the derived E2Former mitigates the computational challenges of existing approaches without compromising the ability to capture detailed geometric information. This development could suggest a promising direction for scalable and efficient molecular modeling.

Entanglement-Assisted Coding for Arbitrary Linear Computations Over a Quantum MAC

We study a linear computation problem over a quantum multiple access channel (LC-QMAC), where $S$ servers share an entangled state and separately store classical data streams $W_1,\cdots, W_S$ over a finite field $\mathbb{F}_d$. A user aims to compute $K$ linear combinations of these data streams, represented as $Y = \mathbf{V}_1 W_1 + \mathbf{V}_2 W_2 + \cdots + \mathbf{V}_S W_S \in \mathbb{F}_d^{K \times 1}$. To this end, each server encodes its classical information into its local quantum subsystem and transmits it to the user, who retrieves the desired computations via quantum measurements. In this work, we propose an achievable scheme for LC-QMAC based on the stabilizer formalism and the ideas from entanglement-assisted quantum error-correcting codes (EAQECC). Specifically, given any linear computation matrix, we construct a self-orthogonal matrix that can be implemented using the stabilizer formalism. Also, we apply precoding matrices to minimize the number of auxiliary qudits required. Our scheme achieves more computations per qudit, i.e., a higher computation rate, compared to the best-known methods in the literature, and attains the capacity in certain cases.

Mixture of Experts for Node Classification

Nodes in the real-world graphs exhibit diverse patterns in numerous aspects, such as degree and homophily. However, most existent node predictors fail to capture a wide range of node patterns or to make predictions based on distinct node patterns, resulting in unsatisfactory classification performance. In this paper, we reveal that different node predictors are good at handling nodes with specific patterns and only apply one node predictor uniformly could lead to suboptimal result. To mitigate this gap, we propose a mixture of experts framework, MoE-NP, for node classification. Specifically, MoE-NP combines a mixture of node predictors and strategically selects models based on node patterns. Experimental results from a range of real-world datasets demonstrate significant performance improvements from MoE-NP.

Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning

In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning models are trained in the multi-task learning paradigm. Nevertheless, data of different molecular properties are often not aligned: some quantities, e.g. equilibrium structure, demand more cost to compute than others, e.g. energy, so their data are often generated by cheaper computational methods at the cost of lower accuracy, which cannot be directly overcome through multi-task learning. Moreover, it is not straightforward to leverage abundant data of other tasks to benefit a particular task. To handle such data heterogeneity challenges, we exploit the specialty of molecular tasks that there are physical laws connecting them, and design consistency training approaches that allow different tasks to exchange information directly so as to improve one another. Particularly, we demonstrate that the more accurate energy data can improve the accuracy of structure prediction. We also find that consistency training can directly leverage force and off-equilibrium structure data to improve structure prediction, demonstrating a broad capability for integrating heterogeneous data.

LIDIA: Precise Liver Tumor Diagnosis on Multi-Phase Contrast-Enhanced CT via Iterative Fusion and Asymmetric Contrastive Learning

The early detection and precise diagnosis of liver tumors are tasks of critical clinical value, yet they pose significant challenges due to the high heterogeneity and variability of liver tumors. In this work, a precise LIver tumor DIAgnosis network on multi-phase contrast-enhance CT, named LIDIA, is proposed for real-world scenario. To fully utilize all available phases in contrast-enhanced CT, LIDIA first employs the iterative fusion module to aggregate variable numbers of image phases, thereby capturing the features of lesions at different phases for better tumor diagnosis. To effectively mitigate the high heterogeneity problem of liver tumors, LIDIA incorporates asymmetric contrastive learning to enhance the discriminability between different classes. To evaluate our method, we constructed a large-scale dataset comprising 1,921 patients and 8,138 lesions. LIDIA has achieved an average AUC of 93.6% across eight different types of lesions, demonstrating its effectiveness. Besides, LIDIA also demonstrated strong generalizability with an average AUC of 89.3% when tested on an external cohort of 828 patients.

Improved Esophageal Varices Assessment from Non-Contrast CT Scans

Esophageal varices (EV), a serious health concern resulting from portal hypertension, are traditionally diagnosed through invasive endoscopic procedures. Despite non-contrast computed tomography (NC-CT) imaging being a less expensive and non-invasive imaging modality, it has yet to gain full acceptance as a primary clinical diagnostic tool for EV evaluation. To overcome existing diagnostic challenges, we present the Multi-Organ-cOhesion-Network (MOON), a novel framework enhancing the analysis of critical organ features in NC-CT scans for effective assessment of EV. Drawing inspiration from the thorough assessment practices of radiologists, MOON establishes a cohesive multiorgan analysis model that unifies the imaging features of the related organs of EV, namely esophagus, liver, and spleen. This integration significantly increases the diagnostic accuracy for EV. We have compiled an extensive NC-CT dataset of 1,255 patients diagnosed with EV, spanning three grades of severity. Each case is corroborated by endoscopic diagnostic results. The efficacy of MOON has been substantiated through a validation process involving multi-fold cross-validation on 1,010 cases and an independent test on 245 cases, exhibiting superior diagnostic performance compared to methods focusing solely on the esophagus (for classifying severe grade: AUC of 0.864 versus 0.803, and for moderate to severe grades: AUC of 0.832 versus 0.793). To our knowledge, MOON is the first work to incorporate a synchronized multi-organ NC-CT analysis for EV assessment, providing a more acceptable and minimally invasive alternative for patients compared to traditional endoscopy.

Test-Time Training on Graphs with Large Language Models

Graph Neural Networks have demonstrated great success in various fields of multimedia. However, the distribution shift between the training and test data challenges the effectiveness of GNNs. To mitigate this challenge, Test-Time Training (TTT) has been proposed as a promising approach. Traditional TTT methods require a demanding unsupervised training strategy to capture the information from test to benefit the main task. Inspired by the great annotation ability of Large Language Models (LLMs) on Text-Attributed Graphs (TAGs), we propose to enhance the test-time training on graphs with LLMs as annotators. In this paper, we design a novel Test-Time Training pipeline, LLMTTT, which conducts the test-time adaptation under the annotations by LLMs on a carefully-selected node set. Specifically, LLMTTT introduces a hybrid active node selection strategy that considers not only node diversity and representativeness, but also prediction signals from the pre-trained model. Given annotations from LLMs, a two-stage training strategy is designed to tailor the test-time model with the limited and noisy labels. A theoretical analysis ensures the validity of our method and extensive experiments demonstrate that the proposed LLMTTT can achieve a significant performance improvement compared to existing Out-of-Distribution (OOD) generalization methods.

Modality-Agnostic Structural Image Representation Learning for Deformable Multi-Modality Medical Image Registration

Establishing dense anatomical correspondence across distinct imaging modalities is a foundational yet challenging procedure for numerous medical image analysis studies and image-guided radiotherapy. Existing multi-modality image registration algorithms rely on statistical-based similarity measures or local structural image representations. However, the former is sensitive to locally varying noise, while the latter is not discriminative enough to cope with complex anatomical structures in multimodal scans, causing ambiguity in determining the anatomical correspondence across scans with different modalities. In this paper, we propose a modality-agnostic structural representation learning method, which leverages Deep Neighbourhood Self-similarity (DNS) and anatomy-aware contrastive learning to learn discriminative and contrast-invariance deep structural image representations (DSIR) without the need for anatomical delineations or pre-aligned training images. We evaluate our method on multiphase CT, abdomen MR-CT, and brain MR T1w-T2w registration. Comprehensive results demonstrate that our method is superior to the conventional local structural representation and statistical-based similarity measures in terms of discriminability and accuracy.