EquiFlow: Equivariant Conditional Flow Matching with Optimal Transport for 3D Molecular Conformation Prediction

Molecular 3D conformations play a key role in determining how molecules interact with other molecules or protein surfaces. Recent deep learning advancements have improved conformation prediction, but slow training speeds and difficulties in utilizing high-degree features limit performance. We propose EquiFlow, an equivariant conditional flow matching model with optimal transport. EquiFlow uniquely applies conditional flow matching in molecular 3D conformation prediction, leveraging simulation-free training to address slow training speeds. It uses a modified Equiformer model to encode Cartesian molecular conformations along with their atomic and bond properties into higher-degree embeddings. Additionally, EquiFlow employs an ODE solver, providing faster inference speeds compared to diffusion models with SDEs. Experiments on the QM9 dataset show that EquiFlow predicts small molecule conformations more accurately than current state-of-the-art models.

Spatial Bandwidth of Bilateral Near-Field Channels for Linear Large-Scale Antenna Array System

This paper analyzes the spatial bandwidth of line-of-sight (LoS) channels in massive MIMO systems. For the linear large-scale antenna arrays (LSAA) of transceivers placed in random locations in 3D space, a simple but accurate closed-form expression is derived to characterize the spatial bandwidth. Subsequent analysis of the LSAA's spatial bandwidth properties is also provided, leading to the formulation of an approximate expression for the effective degrees of freedom (EDoF) of bilateral near-field channels. Interestingly, as proved in this work, when the transmit and receive arrays are coplanar, with the receive array positioned perpendicular to the axis joining the centroids of the transmit and receive arrays, the EDoF of the LoS channel is found to be approximately maximized.

From Exploration to Revelation: Detecting Dark Patterns in Mobile Apps

Mobile apps are essential in daily life, yet they often employ dark patterns, such as visual tricks to highlight certain options or linguistic tactics to nag users into making purchases, to manipulate user behavior. Current research mainly uses manual methods to detect dark patterns, a process that is time-consuming and struggles to keep pace with continually updating and emerging apps. While some studies targeted at automated detection, they are constrained to static patterns and still necessitate manual app exploration. To bridge these gaps, we present AppRay, an innovative system that seamlessly blends task-oriented app exploration with automated dark pattern detection, reducing manual efforts. Our approach consists of two steps: First, we harness the commonsense knowledge of large language models for targeted app exploration, supplemented by traditional random exploration to capture a broader range of UI states. Second, we developed a static and dynamic dark pattern detector powered by a contrastive learning-based multi-label classifier and a rule-based refiner to perform detection. We contributed two datasets, AppRay-Dark and AppRay-Light, with 2,185 unique deceptive patterns (including 149 dynamic instances) across 18 types from 876 UIs and 871 benign UIs. These datasets cover both static and dynamic dark patterns while preserving UI relationships. Experimental results confirm that AppRay can efficiently explore the app and identify a wide range of dark patterns with great performance.

Less is More: Efficient Model Merging with Binary Task Switch

As an effective approach to equip models with multi-task capabilities without additional training, model merging has garnered significant attention. However, existing methods face challenges of redundant parameter conflicts and the excessive storage burden of parameters. In this work, through controlled experiments, we reveal that for task vectors, only those parameters with magnitudes above a certain threshold contribute positively to the task, exhibiting a pulse-like characteristic. We then attempt leveraging this characteristic to binarize the task vectors and reduce storage overhead. Further controlled experiments show that the binarized task vectors incur almost no decrease in fine-tuning and merging performance, and even exhibit stronger performance improvements as the proportion of redundant parameters increases. Based on these insights, we propose Task Switch (T-Switch), which decomposes task vectors into three components: 1) an activation switch instantiated by a binarized mask vector, 2) a polarity switch instantiated by a binarized sign vector, and 3) a scaling knob instantiated by a scalar coefficient. By storing task vectors in a binarized form, T-Switch alleviates parameter conflicts while ensuring efficient task parameter storage. Furthermore, to enable automated switch combination in T-Switch, we further introduce Auto-Switch, which enables training-free switch combination via retrieval from a small query set. Experiments indicate that our methods achieve significant performance improvements over existing baselines, requiring only 1-3% of the storage space of full-precision parameters.

IterIS: Iterative Inference-Solving Alignment for LoRA Merging

Low-rank adaptations (LoRA) are widely used to fine-tune large models across various domains for specific downstream tasks. While task-specific LoRAs are often available, concerns about data privacy and intellectual property can restrict access to training data, limiting the acquisition of a multi-task model through gradient-based training. In response, LoRA merging presents an effective solution by combining multiple LoRAs into a unified adapter while maintaining data privacy. Prior works on LoRA merging primarily frame it as an optimization problem, yet these approaches face several limitations, including the rough assumption about input features utilized in optimization, massive sample requirements, and the unbalanced optimization objective. These limitations can significantly degrade performance. To address these, we propose a novel optimization-based method, named IterIS: 1) We formulate LoRA merging as an advanced optimization problem to mitigate the rough assumption. Additionally, we employ an iterative inference-solving framework in our algorithm. It can progressively refine the optimization objective for improved performance. 2) We introduce an efficient regularization term to reduce the need for massive sample requirements (requiring only 1-5% of the unlabeled samples compared to prior methods). 3) We utilize adaptive weights in the optimization objective to mitigate potential unbalances in LoRA merging process. Our method demonstrates significant improvements over multiple baselines and state-of-the-art methods in composing tasks for text-to-image diffusion, vision-language models, and large language models. Furthermore, our layer-wise algorithm can achieve convergence with minimal steps, ensuring efficiency in both memory and computation.

Dynamic Rewarding with Prompt Optimization Enables Tuning-free Self-Alignment of Language Models

Aligning Large Language Models (LLMs) traditionally relies on costly training and human preference annotations. Self-alignment seeks to reduce these expenses by enabling models to align themselves. To further lower costs and achieve alignment without any expensive tuning or annotations, we introduce a new tuning-free approach for self-alignment, Dynamic Rewarding with Prompt Optimization (DRPO). Our approach leverages a search-based optimization framework that allows LLMs to iteratively self-improve and craft the optimal alignment instructions, all without additional training or human intervention. The core of DRPO is a dynamic rewarding mechanism, which identifies and rectifies model-specific alignment weaknesses, allowing LLMs to adapt efficiently to diverse alignment challenges. Empirical evaluations on eight recent LLMs, both open- and closed-sourced, demonstrate that DRPO significantly enhances alignment performance, with base models outperforming their SFT/RLHF-tuned counterparts. Moreover, the prompts automatically optimized by DRPO surpass those curated by human experts, further validating the effectiveness of our approach. Our findings highlight the great potential of current LLMs to achieve adaptive self-alignment through inference-time optimization, complementing tuning-based alignment methods.

Customized Subgraph Selection and Encoding for Drug-drug Interaction Prediction

Subgraph-based methods have proven to be effective and interpretable in predicting drug-drug interactions (DDIs), which are essential for medical practice and drug development. Subgraph selection and encoding are critical stages in these methods, yet customizing these components remains underexplored due to the high cost of manual adjustments. In this study, inspired by the success of neural architecture search (NAS), we propose a method to search for data-specific components within subgraph-based frameworks. Specifically, we introduce extensive subgraph selection and encoding spaces that account for the diverse contexts of drug interactions in DDI prediction. To address the challenge of large search spaces and high sampling costs, we design a relaxation mechanism that uses an approximation strategy to efficiently explore optimal subgraph configurations. This approach allows for robust exploration of the search space. Extensive experiments demonstrate the effectiveness and superiority of the proposed method, with the discovered subgraphs and encoding functions highlighting the model's adaptability.

Prediction by Machine Learning Analysis of Genomic Data Phenotypic Frost Tolerance in Perccottus glenii

Analysis of the genome sequence of Perccottus glenii, the only fish known to possess freeze tolerance, holds significant importance for understanding how organisms adapt to extreme environments, Traditional biological analysis methods are time-consuming and have limited accuracy, To address these issues, we will employ machine learning techniques to analyze the gene sequences of Perccottus glenii, with Neodontobutis hainanens as a comparative group, Firstly, we have proposed five gene sequence vectorization methods and a method for handling ultra-long gene sequences, We conducted a comparative study on the three vectorization methods: ordinal encoding, One-Hot encoding, and K-mer encoding, to identify the optimal encoding method, Secondly, we constructed four classification models: Random Forest, LightGBM, XGBoost, and Decision Tree, The dataset used by these classification models was extracted from the National Center for Biotechnology Information database, and we vectorized the sequence matrices using the optimal encoding method, K-mer, The Random Forest model, which is the optimal model, achieved a classification accuracy of up to 99, 98 , Lastly, we utilized SHAP values to conduct an interpretable analysis of the optimal classification model, Through ten-fold cross-validation and the AUC metric, we identified the top 10 features that contribute the most to the model's classification accuracy, This demonstrates that machine learning methods can effectively replace traditional manual analysis in identifying genes associated with the freeze tolerance phenotype in Perccottus glenii.

Test-Time Intensity Consistency Adaptation for Shadow Detection

Shadow detection is crucial for accurate scene understanding in computer vision, yet it is challenged by the diverse appearances of shadows caused by variations in illumination, object geometry, and scene context. Deep learning models often struggle to generalize to real-world images due to the limited size and diversity of training datasets. To address this, we introduce TICA, a novel framework that leverages light-intensity information during test-time adaptation to enhance shadow detection accuracy. TICA exploits the inherent inconsistencies in light intensity across shadow regions to guide the model toward a more consistent prediction. A basic encoder-decoder model is initially trained on a labeled dataset for shadow detection. Then, during the testing phase, the network is adjusted for each test sample by enforcing consistent intensity predictions between two augmented input image versions. This consistency training specifically targets both foreground and background intersection regions to identify shadow regions within images accurately for robust adaptation. Extensive evaluations on the ISTD and SBU shadow detection datasets reveal that TICA significantly demonstrates that TICA outperforms existing state-of-the-art methods, achieving superior results in balanced error rate (BER).

Diffusion Models in 3D Vision: A Survey

In recent years, 3D vision has become a crucial field within computer vision, powering a wide range of applications such as autonomous driving, robotics, augmented reality (AR), and medical imaging. This field relies on the accurate perception, understanding, and reconstruction of 3D scenes from 2D data sources like images and videos. Diffusion models, originally designed for 2D generative tasks, offer the potential for more flexible, probabilistic approaches that can better capture the variability and uncertainty present in real-world 3D data. However, traditional methods often struggle with efficiency and scalability. In this paper, we review the state-of-the-art approaches that leverage diffusion models for 3D visual tasks, including but not limited to 3D object generation, shape completion, point cloud reconstruction, and scene understanding. We provide an in-depth discussion of the underlying mathematical principles of diffusion models, outlining their forward and reverse processes, as well as the various architectural advancements that enable these models to work with 3D datasets. We also discuss the key challenges in applying diffusion models to 3D vision, such as handling occlusions and varying point densities, and the computational demands of high-dimensional data. Finally, we discuss potential solutions, including improving computational efficiency, enhancing multimodal fusion, and exploring the use of large-scale pretraining for better generalization across 3D tasks. This paper serves as a foundation for future exploration and development in this rapidly evolving field.