Zhuozhao Li

Rongyuan Tan, Jue Zhang, Zhuozhao Li et al.

Interpretability tools are increasingly used to analyze failures of Large Language Models (LLMs), yet prior work largely focuses on short prompts or toy settings, leaving their behavior on commonly used benchmarks underexplored. To address this gap, we study contrastive, LRP-based attribution as a practical tool for analyzing LLM failures in realistic settings. We formulate failure analysis as \textit{contrastive attribution}, attributing the logit difference between an incorrect output token and a correct alternative to input tokens and internal model states, and introduce an efficient extension that enables construction of cross-layer attribution graphs for long-context inputs. Using this framework, we conduct a systematic empirical study across benchmarks, comparing attribution patterns across datasets, model sizes, and training checkpoints. Our results show that this token-level contrastive attribution can yield informative signals in some failure cases, but is not universally applicable, highlighting both its utility and its limitations for realistic LLM failure analysis. Our code is available at: https://aka.ms/Debug-XAI.

Zhihong Wu, Lishuang Wang, Kebin Sun et al.

Tree-based Genetic Programming (TGP) is a widely used evolutionary algorithm for tasks such as symbolic regression, classification, and robotic control. Due to the intensive computational demands of running TGP, GPU acceleration is crucial for achieving scalable performance. However, efficient GPU-based execution of TGP remains challenging, primarily due to three core issues: (1) the structural heterogeneity of program individuals, (2) the complexity of integrating multiple levels of parallelism, and (3) the incompatibility between high-performance CUDA execution and flexible Python-based environments. To address these issues, we propose EvoGP, a high-performance framework tailored for GPU acceleration of TGP via population-level parallel execution. First, EvoGP introduces a tensorized representation that encodes variable-sized trees into fixed-shape, memory-aligned arrays, enabling uniform memory access and parallel computation across diverse individuals. Second, EvoGP adopts an adaptive parallelism strategy that dynamically combines intra- and inter-individual parallelism based on dataset size, ensuring high GPU utilization across a broad spectrum of tasks. Third, EvoGP embeds custom CUDA kernels into the PyTorch runtime, achieving seamless integration with Python-based environments such as Gym, MuJoCo, Brax, and Genesis. Experiments show that EvoGP attains a peak throughput exceeding $10^{11}$ GPops/s, with speedups of up to $528\times$ over GPU-based TGP implementations and $18\times$ over the fastest CPU-based libraries, while maintaining comparable accuracy and improved scalability across large population sizes. EvoGP is open source and accessible at: https://github.com/EMI-Group/evogp.

Yadu Babuji, Ben Blaiszik, Tom Brettin et al.

Researchers across the globe are seeking to rapidly repurpose existing drugs or discover new drugs to counter the the novel coronavirus disease (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). One promising approach is to train machine learning (ML) and artificial intelligence (AI) tools to screen large numbers of small molecules. As a contribution to that effort, we are aggregating numerous small molecules from a variety of sources, using high-performance computing (HPC) to computer diverse properties of those molecules, using the computed properties to train ML/AI models, and then using the resulting models for screening. In this first data release, we make available 23 datasets collected from community sources representing over 4.2 B molecules enriched with pre-computed: 1) molecular fingerprints to aid similarity searches, 2) 2D images of molecules to enable exploration and application of image-based deep learning methods, and 3) 2D and 3D molecular descriptors to speed development of machine learning models. This data release encompasses structural information on the 4.2 B molecules and 60 TB of pre-computed data. Future releases will expand the data to include more detailed molecular simulations, computed models, and other products.

Ryan Chard, Zhuozhao Li, Kyle Chard et al.

While the Machine Learning (ML) landscape is evolving rapidly, there has been a relative lag in the development of the "learning systems" needed to enable broad adoption. Furthermore, few such systems are designed to support the specialized requirements of scientific ML. Here we present the Data and Learning Hub for science (DLHub), a multi-tenant system that provides both model repository and serving capabilities with a focus on science applications. DLHub addresses two significant shortcomings in current systems. First, its selfservice model repository allows users to share, publish, verify, reproduce, and reuse models, and addresses concerns related to model reproducibility by packaging and distributing models and all constituent components. Second, it implements scalable and low-latency serving capabilities that can leverage parallel and distributed computing resources to democratize access to published models through a simple web interface. Unlike other model serving frameworks, DLHub can store and serve any Python 3-compatible model or processing function, plus multiple-function pipelines. We show that relative to other model serving systems including TensorFlow Serving, SageMaker, and Clipper, DLHub provides greater capabilities, comparable performance without memoization and batching, and significantly better performance when the latter two techniques can be employed. We also describe early uses of DLHub for scientific applications.