From Defects to Demands: A Unified, Iterative, and Heuristically Guided LLM-Based Framework for Automated Software Repair and Requirement Realization

This manuscript signals a new era in the integration of artificial intelligence with software engineering, placing machines at the pinnacle of coding capability. We present a formalized, iterative methodology proving that AI can fully replace human programmers in all aspects of code creation and refinement. Our approach, combining large language models with formal verification, test-driven development, and incremental architectural guidance, achieves a 38.6% improvement over the current top performer's 48.33% accuracy on the SWE-bench benchmark. This surpasses previously assumed limits, signaling the end of human-exclusive coding and the rise of autonomous AI-driven software innovation. More than a technical advance, our work challenges centuries-old assumptions about human creativity. We provide robust evidence of AI superiority, demonstrating tangible gains in practical engineering contexts and laying the foundation for a future in which computational creativity outpaces human ingenuity.

Understanding GEMM Performance and Energy on NVIDIA Ada Lovelace: A Machine Learning-Based Analytical Approach

Analytical framework for predicting General Matrix Multiplication (GEMM) performance on modern GPUs, focusing on runtime, power consumption, and energy efficiency. Our study employs two approaches: a custom-implemented tiled matrix multiplication kernel for fundamental analysis, and NVIDIA's CUTLASS library for comprehensive performance data collection across advanced configurations. Using the NVIDIA RTX 4070 as our experimental platform, we developed a Random Forest-based prediction model with multi-output regression capability. Through analysis of both naive tiled matrix multiplication with varying tile sizes (1 to 32) and 16,128 CUTLASS GEMM operations across diverse configurations, we identified critical performance patterns related to matrix dimensions, thread block configurations, and memory access patterns. Our framework achieved exceptional accuracy with an R^2 score of 0.98 for runtime prediction (mean error 15.57%) and 0.78 for power prediction (median error 5.42%). The system successfully predicts performance across matrix sizes, demonstrating robust scaling behavior. Our results show that optimal tile size selection can improve performance by up to 3.2x while reducing power consumption by 22% compared to baseline configurations. Analysis of shared memory utilization and SM occupancy reveals that tile sizes of 16x16 achieve the best balance between parallelism and resource usage. The implementation of our framework, including prediction models and analysis tools, is available as an open-source project at GPPerf [https://github.com/pavlyhalim/GPPerf].

Understanding Machine Learning Paradigms through the Lens of Statistical Thermodynamics: A tutorial

This tutorial investigates the convergence of statistical mechanics and learning theory, elucidating the potential enhancements in machine learning methodologies through the integration of foundational principles from physics. The tutorial delves into advanced techniques like entropy, free energy, and variational inference which are utilized in machine learning, illustrating their significant contributions to model efficiency and robustness. By bridging these scientific disciplines, we aspire to inspire newer methodologies in researches, demonstrating how an in-depth comprehension of physical systems' behavior can yield more effective and dependable machine learning models, particularly in contexts characterized by uncertainty.

WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking

While deep learning has revolutionized computer-aided drug discovery, the AI community has predominantly focused on model innovation and placed less emphasis on establishing best benchmarking practices. We posit that without a sound model evaluation framework, the AI community's efforts cannot reach their full potential, thereby slowing the progress and transfer of innovation into real-world drug discovery. Thus, in this paper, we seek to establish a new gold standard for small molecule drug discovery benchmarking, WelQrate. Specifically, our contributions are threefold: WelQrate Dataset Collection - we introduce a meticulously curated collection of 9 datasets spanning 5 therapeutic target classes. Our hierarchical curation pipelines, designed by drug discovery experts, go beyond the primary high-throughput screen by leveraging additional confirmatory and counter screens along with rigorous domain-driven preprocessing, such as Pan-Assay Interference Compounds (PAINS) filtering, to ensure the high-quality data in the datasets; WelQrate Evaluation Framework - we propose a standardized model evaluation framework considering high-quality datasets, featurization, 3D conformation generation, evaluation metrics, and data splits, which provides a reliable benchmarking for drug discovery experts conducting real-world virtual screening; Benchmarking - we evaluate model performance through various research questions using the WelQrate dataset collection, exploring the effects of different models, dataset quality, featurization methods, and data splitting strategies on the results. In summary, we recommend adopting our proposed WelQrate as the gold standard in small molecule drug discovery benchmarking. The WelQrate dataset collection, along with the curation codes, and experimental scripts are all publicly available at WelQrate.org.

TrajDiffuse: A Conditional Diffusion Model for Environment-Aware Trajectory Prediction

Accurate prediction of human or vehicle trajectories with good diversity that captures their stochastic nature is an essential task for many applications. However, many trajectory prediction models produce unreasonable trajectory samples that focus on improving diversity or accuracy while neglecting other key requirements, such as collision avoidance with the surrounding environment. In this work, we propose TrajDiffuse, a planning-based trajectory prediction method using a novel guided conditional diffusion model. We form the trajectory prediction problem as a denoising impaint task and design a map-based guidance term for the diffusion process. TrajDiffuse is able to generate trajectory predictions that match or exceed the accuracy and diversity of the SOTA, while adhering almost perfectly to environmental constraints. We demonstrate the utility of our model through experiments on the nuScenes and PFSD datasets and provide an extensive benchmark analysis against the SOTA methods.

Advancements in Road Lane Mapping: Comparative Fine-Tuning Analysis of Deep Learning-based Semantic Segmentation Methods Using Aerial Imagery

This research addresses the need for high-definition (HD) maps for autonomous vehicles (AVs), focusing on road lane information derived from aerial imagery. While Earth observation data offers valuable resources for map creation, specialized models for road lane extraction are still underdeveloped in remote sensing. In this study, we perform an extensive comparison of twelve foundational deep learning-based semantic segmentation models for road lane marking extraction from high-definition remote sensing images, assessing their performance under transfer learning with partially labeled datasets. These models were fine-tuned on the partially labeled Waterloo Urban Scene dataset, and pre-trained on the SkyScapes dataset, simulating a likely scenario of real-life model deployment under partial labeling. We observed and assessed the fine-tuning performance and overall performance. Models showed significant performance improvements after fine-tuning, with mean IoU scores ranging from 33.56% to 76.11%, and recall ranging from 66.0% to 98.96%. Transformer-based models outperformed convolutional neural networks, emphasizing the importance of model pre-training and fine-tuning in enhancing HD map development for AV navigation.

Byzantine-Robust Decentralized Federated Learning

Federated learning (FL) enables multiple clients to collaboratively train machine learning models without revealing their private training data. In conventional FL, the system follows the server-assisted architecture (server-assisted FL), where the training process is coordinated by a central server. However, the server-assisted FL framework suffers from poor scalability due to a communication bottleneck at the server, and trust dependency issues. To address challenges, decentralized federated learning (DFL) architecture has been proposed to allow clients to train models collaboratively in a serverless and peer-to-peer manner. However, due to its fully decentralized nature, DFL is highly vulnerable to poisoning attacks, where malicious clients could manipulate the system by sending carefully-crafted local models to their neighboring clients. To date, only a limited number of Byzantine-robust DFL methods have been proposed, most of which are either communication-inefficient or remain vulnerable to advanced poisoning attacks. In this paper, we propose a new algorithm called BALANCE (Byzantine-robust averaging through local similarity in decentralization) to defend against poisoning attacks in DFL. In BALANCE, each client leverages its own local model as a similarity reference to determine if the received model is malicious or benign. We establish the theoretical convergence guarantee for BALANCE under poisoning attacks in both strongly convex and non-convex settings. Furthermore, the convergence rate of BALANCE under poisoning attacks matches those of the state-of-the-art counterparts in Byzantine-free settings. Extensive experiments also demonstrate that BALANCE outperforms existing DFL methods and effectively defends against poisoning attacks.

The Model Openness Framework: Promoting Completeness and Openness for Reproducibility, Transparency and Usability in AI

Generative AI (GAI) offers unprecedented possibilities but its commercialization has raised concerns about transparency, reproducibility, bias, and safety. Many "open-source" GAI models lack the necessary components for full understanding and reproduction, and some use restrictive licenses, a practice known as "openwashing." We propose the Model Openness Framework (MOF), a ranked classification system that rates machine learning models based on their completeness and openness, following principles of open science, open source, open data, and open access. The MOF requires specific components of the model development lifecycle to be included and released under appropriate open licenses. This framework aims to prevent misrepresentation of models claiming to be open, guide researchers and developers in providing all model components under permissive licenses, and help companies, academia, and hobbyists identify models that can be safely adopted without restrictions. Wide adoption of the MOF will foster a more open AI ecosystem, accelerating research, innovation, and adoption.

On the Channel Correlation in Reconfigurable Intelligent Surface-Aided System

This works explores the correlation between channels in reconfigurable intelligent surface (RIS)-aided communication systems. In this type of system, an RIS made up of many passive elements with adjustable phases reflects the transmitter's signal to the receiver. Since the transmitter-RIS link may be shared by multiple receivers, the cascade channels of two receivers may experience correlated fading, which can negatively impact system performance. Using the mean correlation coefficient as a metric, we analyze the correlation between two cascade channels and derive an accurate approximation in closed form. We also consider the extreme case of an infinitely large number of RIS elements and obtain a convergence result. Our analysis accuracy is validated by simulation results, which offer insights into the correlation characteristics of RIS-aided fading channels.

Research on Parallel SVM Algorithm Based on Cascade SVM

Cascade SVM (CSVM) can group datasets and train subsets in parallel, which greatly reduces the training time and memory consumption. However, the model accuracy obtained by using this method has some errors compared with direct training. In order to reduce the error, we analyze the causes of error in grouping training, and summarize the grouping without error under ideal conditions. A Balanced Cascade SVM (BCSVM) algorithm is proposed, which balances the sample proportion in the subset after grouping to ensure that the sample proportion in the subset is the same as the original dataset. At the same time, it proves that the accuracy of the model obtained by BCSVM algorithm is higher than that of CSVM. Finally, two common datasets are used for experimental verification, and the results show that the accuracy error obtained by using BCSVM algorithm is reduced from 1% of CSVM to 0.1%, which is reduced by an order of magnitude.