Scalable Runtime Architecture for Data-driven, Hybrid HPC and ML Workflow Applications

Hybrid workflows combining traditional HPC and novel ML methodologies are transforming scientific computing. This paper presents the architecture and implementation of a scalable runtime system that extends RADICAL-Pilot with service-based execution to support AI-out-HPC workflows. Our runtime system enables distributed ML capabilities, efficient resource management, and seamless HPC/ML coupling across local and remote platforms. Preliminary experimental results show that our approach manages concurrent execution of ML models across local and remote HPC/cloud resources with minimal architectural overheads. This lays the foundation for prototyping three representative data-driven workflow applications and executing them at scale on leadership-class HPC platforms.

Uncertainty-Aware Adaptation of Large Language Models for Protein-Protein Interaction Analysis

Identification of protein-protein interactions (PPIs) helps derive cellular mechanistic understanding, particularly in the context of complex conditions such as neurodegenerative disorders, metabolic syndromes, and cancer. Large Language Models (LLMs) have demonstrated remarkable potential in predicting protein structures and interactions via automated mining of vast biomedical literature; yet their inherent uncertainty remains a key challenge for deriving reproducible findings, critical for biomedical applications. In this study, we present an uncertainty-aware adaptation of LLMs for PPI analysis, leveraging fine-tuned LLaMA-3 and BioMedGPT models. To enhance prediction reliability, we integrate LoRA ensembles and Bayesian LoRA models for uncertainty quantification (UQ), ensuring confidence-calibrated insights into protein behavior. Our approach achieves competitive performance in PPI identification across diverse disease contexts while addressing model uncertainty, thereby enhancing trustworthiness and reproducibility in computational biology. These findings underscore the potential of uncertainty-aware LLM adaptation for advancing precision medicine and biomedical research.

Open-SQL Framework: Enhancing Text-to-SQL on Open-source Large Language Models

Despite the success of large language models (LLMs) in Text-to-SQL tasks, open-source LLMs encounter challenges in contextual understanding and response coherence. To tackle these issues, we present \ours, a systematic methodology tailored for Text-to-SQL with open-source LLMs. Our contributions include a comprehensive evaluation of open-source LLMs in Text-to-SQL tasks, the \openprompt strategy for effective question representation, and novel strategies for supervised fine-tuning. We explore the benefits of Chain-of-Thought in step-by-step inference and propose the \openexample method for enhanced few-shot learning. Additionally, we introduce token-efficient techniques, such as \textbf{Variable-length Open DB Schema}, \textbf{Target Column Truncation}, and \textbf{Example Column Truncation}, addressing challenges in large-scale databases. Our findings emphasize the need for further investigation into the impact of supervised fine-tuning on contextual learning capabilities. Remarkably, our method significantly improved Llama2-7B from 2.54\% to 41.04\% and Code Llama-7B from 14.54\% to 48.24\% on the BIRD-Dev dataset. Notably, the performance of Code Llama-7B surpassed GPT-4 (46.35\%) on the BIRD-Dev dataset.

MusicAOG: an Energy-Based Model for Learning and Sampling a Hierarchical Representation of Symbolic Music

In addressing the challenge of interpretability and generalizability of artificial music intelligence, this paper introduces a novel symbolic representation that amalgamates both explicit and implicit musical information across diverse traditions and granularities. Utilizing a hierarchical and-or graph representation, the model employs nodes and edges to encapsulate a broad spectrum of musical elements, including structures, textures, rhythms, and harmonies. This hierarchical approach expands the representability across various scales of music. This representation serves as the foundation for an energy-based model, uniquely tailored to learn musical concepts through a flexible algorithm framework relying on the minimax entropy principle. Utilizing an adapted Metropolis-Hastings sampling technique, the model enables fine-grained control over music generation. A comprehensive empirical evaluation, contrasting this novel approach with existing methodologies, manifests considerable advancements in interpretability and controllability. This study marks a substantial contribution to the fields of music analysis, composition, and computational musicology.

OMNIINPUT: A Model-centric Evaluation Framework through Output Distribution

We propose a novel model-centric evaluation framework, OmniInput, to evaluate the quality of an AI/ML model's predictions on all possible inputs (including human-unrecognizable ones), which is crucial for AI safety and reliability. Unlike traditional data-centric evaluation based on pre-defined test sets, the test set in OmniInput is self-constructed by the model itself and the model quality is evaluated by investigating its output distribution. We employ an efficient sampler to obtain representative inputs and the output distribution of the trained model, which, after selective annotation, can be used to estimate the model's precision and recall at different output values and a comprehensive precision-recall curve. Our experiments demonstrate that OmniInput enables a more fine-grained comparison between models, especially when their performance is almost the same on pre-defined datasets, leading to new findings and insights for how to train more robust, generalizable models.

LatticeGen: A Cooperative Framework which Hides Generated Text in a Lattice for Privacy-Aware Generation on Cloud

In the current user-server interaction paradigm of prompted generation with large language models (LLM) on cloud, the server fully controls the generation process, which leaves zero options for users who want to keep the generated text to themselves. We propose LatticeGen, a cooperative framework in which the server still handles most of the computation while the user controls the sampling operation. The key idea is that the true generated sequence is mixed with noise tokens by the user and hidden in a noised lattice. Considering potential attacks from a hypothetically malicious server and how the user can defend against it, we propose the repeated beam-search attack and the mixing noise scheme. In our experiments we apply LatticeGen to protect both prompt and generation. It is shown that while the noised lattice degrades generation quality, LatticeGen successfully protects the true generation to a remarkable degree under strong attacks (more than 50% of the semantic remains hidden as measured by BERTScore).

SSLRec: A Self-Supervised Learning Library for Recommendation

Self-supervised learning (SSL) has gained significant interest in recent years as a solution to address the challenges posed by sparse and noisy data in recommender systems. Despite the growing number of SSL algorithms designed to provide state-of-the-art performance in various recommendation scenarios (e.g., graph collaborative filtering, sequential recommendation, social recommendation, KG-enhanced recommendation), there is still a lack of unified frameworks that integrate recommendation algorithms across different domains. Such a framework could serve as the cornerstone for self-supervised recommendation algorithms, unifying the validation of existing methods and driving the design of new ones. To address this gap, we introduce SSLRec, a novel benchmark platform that provides a standardized, flexible, and comprehensive framework for evaluating various SSL-enhanced recommenders. The SSLRec library features a modular architecture that allows users to easily evaluate state-of-the-art models and a complete set of data augmentation and self-supervised toolkits to help create SSL recommendation models with specific needs. Furthermore, SSLRec simplifies the process of training and evaluating different recommendation models with consistent and fair settings. Our SSLRec platform covers a comprehensive set of state-of-the-art SSL-enhanced recommendation models across different scenarios, enabling researchers to evaluate these cutting-edge models and drive further innovation in the field. Our implemented SSLRec framework is available at the source code repository https://github.com/HKUDS/SSLRec.

A Benchmark on Extremely Weakly Supervised Text Classification: Reconcile Seed Matching and Prompting Approaches

Etremely Weakly Supervised Text Classification (XWS-TC) refers to text classification based on minimal high-level human guidance, such as a few label-indicative seed words or classification instructions. There are two mainstream approaches for XWS-TC, however, never being rigorously compared: (1) training classifiers based on pseudo-labels generated by (softly) matching seed words (SEED) and (2) prompting (and calibrating) language models using classification instruction (and raw texts) to decode label words (PROMPT). This paper presents the first XWS-TC benchmark to compare the two approaches on fair grounds, where the datasets, supervisions, and hyperparameter choices are standardized across methods. Our benchmarking results suggest that (1) Both SEED and PROMPT approaches are competitive and there is no clear winner; (2) SEED is empirically more tolerant than PROMPT to human guidance (e.g., seed words, classification instructions, and label words) changes; (3) SEED is empirically more selective than PROMPT to the pre-trained language models; (4) Recent SEED and PROMPT methods have close connections and a clustering post-processing step based on raw in-domain texts is a strong performance booster to both. We hope this benchmark serves as a guideline in selecting XWS-TC methods in different scenarios and stimulate interest in developing guidance- and model-robust XWS-TC methods. We release the repo at https://github.com/ZihanWangKi/x-TC.

Denoised Self-Augmented Learning for Social Recommendation

Social recommendation is gaining increasing attention in various online applications, including e-commerce and online streaming, where social information is leveraged to improve user-item interaction modeling. Recently, Self-Supervised Learning (SSL) has proven to be remarkably effective in addressing data sparsity through augmented learning tasks. Inspired by this, researchers have attempted to incorporate SSL into social recommendation by supplementing the primary supervised task with social-aware self-supervised signals. However, social information can be unavoidably noisy in characterizing user preferences due to the ubiquitous presence of interest-irrelevant social connections, such as colleagues or classmates who do not share many common interests. To address this challenge, we propose a novel social recommender called the Denoised Self-Augmented Learning paradigm (DSL). Our model not only preserves helpful social relations to enhance user-item interaction modeling but also enables personalized cross-view knowledge transfer through adaptive semantic alignment in embedding space. Our experimental results on various recommendation benchmarks confirm the superiority of our DSL over state-of-the-art methods. We release our model implementation at: https://github.com/HKUDS/DSL.

WOT-Class: Weakly Supervised Open-world Text Classification

State-of-the-art weakly supervised text classification methods, while significantly reduced the required human supervision, still requires the supervision to cover all the classes of interest. This is never easy to meet in practice when human explore new, large corpora without complete pictures. In this paper, we work on a novel yet important problem of weakly supervised open-world text classification, where supervision is only needed for a few examples from a few known classes and the machine should handle both known and unknown classes in test time. General open-world classification has been studied mostly using image classification; however, existing methods typically assume the availability of sufficient known-class supervision and strong unknown-class prior knowledge (e.g., the number and/or data distribution). We propose a novel framework WOT-Class that lifts those strong assumptions. Specifically, it follows an iterative process of (a) clustering text to new classes, (b) mining and ranking indicative words for each class, and (c) merging redundant classes by using the overlapped indicative words as a bridge. Extensive experiments on 7 popular text classification datasets demonstrate that WOT-Class outperforms strong baselines consistently with a large margin, attaining 23.33% greater average absolute macro-F1 over existing approaches across all datasets. Such competent accuracy illuminates the practical potential of further reducing human effort for text classification.