Rajeev Thakur

Le Chen, Nuo Xu, Winson Chen et al.

Large language models (LLMs) have shown remarkable capabilities in code translation, yet their performance deteriorates in low-resource programming domains such as Fortran and emerging frameworks like CUDA, where high-quality parallel data are scarce. We present an automated dataset generation pipeline featuring a dual-LLM Questioner-Solver design that incorporates external knowledge from compilers and runtime feedback. Beyond traditional source-target code pair datasets, our approach additionally generates (1) verified translations with unit tests for assessing functional consistency and (2) multi-turn dialogues that capture the reasoning process behind translation refinement. Applied to Fortran-to-C++ and C++-to-CUDA, the pipeline yields 3.64k and 3.93k dialogues, respectively. Fine-tuning on this data yields dramatic improvements in functional correctness, boosting unit test success rates by over 56% on the challenging C++-to-CUDA task. We show that the generated data enables a 7B open-weight model to significantly outperform larger proprietary systems on key metrics like compilation success.

Murali Emani, Sam Foreman, Varuni Sastry et al.

Artificial intelligence (AI) methods have become critical in scientific applications to help accelerate scientific discovery. Large language models (LLMs) are being considered as a promising approach to address some of the challenging problems because of their superior generalization capabilities across domains. The effectiveness of the models and the accuracy of the applications is contingent upon their efficient execution on the underlying hardware infrastructure. Specialized AI accelerator hardware systems have recently become available for accelerating AI applications. However, the comparative performance of these AI accelerators on large language models has not been previously studied. In this paper, we systematically study LLMs on multiple AI accelerators and GPUs and evaluate their performance characteristics for these models. We evaluate these systems with (i) a micro-benchmark using a core transformer block, (ii) a GPT- 2 model, and (iii) an LLM-driven science use case, GenSLM. We present our findings and analyses of the models' performance to better understand the intrinsic capabilities of AI accelerators. Furthermore, our analysis takes into account key factors such as sequence lengths, scaling behavior, sparsity, and sensitivity to gradient accumulation steps.

Logan Ward, J. Gregory Pauloski, Valerie Hayot-Sasson et al.

Applications that fuse machine learning and simulation can benefit from the use of multiple computing resources, with, for example, simulation codes running on highly parallel supercomputers and AI training and inference tasks on specialized accelerators. Here, we present our experiences deploying two AI-guided simulation workflows across such heterogeneous systems. A unique aspect of our approach is our use of cloud-hosted management services to manage challenging aspects of cross-resource authentication and authorization, function-as-a-service (FaaS) function invocation, and data transfer. We show that these methods can achieve performance parity with systems that rely on direct connection between resources. We achieve parity by integrating the FaaS system and data transfer capabilities with a system that passes data by reference among managers and workers, and a user-configurable steering algorithm to hide data transfer latencies. We anticipate that this ease of use can enable routine use of heterogeneous resources in computational science.

Logan Ward, J. Gregory Pauloski, Valerie Hayot-Sasson et al.

Computational workflows are a common class of application on supercomputers, yet the loosely coupled and heterogeneous nature of workflows often fails to take full advantage of their capabilities. We created Colmena to leverage the massive parallelism of a supercomputer by using Artificial Intelligence (AI) to learn from and adapt a workflow as it executes. Colmena allows scientists to define how their application should respond to events (e.g., task completion) as a series of cooperative agents. In this paper, we describe the design of Colmena, the challenges we overcame while deploying applications on exascale systems, and the science workflows we have enhanced through interweaving AI. The scaling challenges we discuss include developing steering strategies that maximize node utilization, introducing data fabrics that reduce communication overhead of data-intensive tasks, and implementing workflow tasks that cache costly operations between invocations. These innovations coupled with a variety of application patterns accessible through our agent-based steering model have enabled science advances in chemistry, biophysics, and materials science using different types of AI. Our vision is that Colmena will spur creative solutions that harness AI across many domains of scientific computing.

Chih-Hsuan Yang, Tanwi Mallick, Le Chen et al.

Large Language Models (LLMs) in multi-agent systems (MAS) have shown promise for complex tasks, yet current training methods lack principled ways to connect system-level evaluation with agent-level and message-level learning. We propose a theoretical framework that unifies cooperative game-theoretic attribution with process reward modeling to transform system evaluation into agent credit and then into response-level signals. Unlike prior approaches that rely only on attribution (e.g., Shapley) or step-level labels (e.g., PRM), our method produces local, signed, and credit-conserving signals. In success cases, Shapley-based credit assignment fairly allocates outcomes across agents and is refined into per-message rewards that promote cooperation while discouraging redundancy or sabotage. In failure cases, first-error localization yields repair-aware preferences that penalize harmful steps while rewarding corrective attempts. The resulting signals are bounded, cooperative, and directly compatible with reinforcement-based or preference-based post-training, providing a unified and auditable pathway from global evaluation to local supervision in LLM multi-agent training. Our contribution is conceptual: we present a theoretical foundation and training signals, leaving empirical validation for future work.

Logan Ward, Ganesh Sivaraman, J. Gregory Pauloski et al.

Scientific applications that involve simulation ensembles can be accelerated greatly by using experiment design methods to select the best simulations to perform. Methods that use machine learning (ML) to create proxy models of simulations show particular promise for guiding ensembles but are challenging to deploy because of the need to coordinate dynamic mixes of simulation and learning tasks. We present Colmena, an open-source Python framework that allows users to steer campaigns by providing just the implementations of individual tasks plus the logic used to choose which tasks to execute when. Colmena handles task dispatch, results collation, ML model invocation, and ML model (re)training, using Parsl to execute tasks on HPC systems. We describe the design of Colmena and illustrate its capabilities by applying it to electrolyte design, where it both scales to 65536 CPUs and accelerates the discovery rate for high-performance molecules by a factor of 100 over unguided searches.

Hui Zhou, Kenneth Raffenetti, Yanfei Guo et al.

Sessions is one of the major features introduced in the MPI-4 standard. It offers an alternative to the traditional world communicator model by allowing applications to construct communicators from process sets, thereby eliminating the dependency on MPI_COMM_WORLD. The Sessions model was proposed as a more scalable solution for exascale systems, where MPI_COMM_WORLD was viewed as a potential scalability bottleneck. However, supporting Sessions is a significant challenge for established codebases like MPICH due to the deep integration of the world model in traditional MPI implementations. Although MPICH added support for the MPI-4 standard upon its release, it still internally relied on a global world communicator. This approach enabled applications written using the Sessions model to function, but it did not fulfill the full design intent of Sessions, which meant to decouple MPI from MPI_COMM_WORLD. We describe MPICH effort to support true MPI Sessions, including a major internal refactoring. We describe the architectural changes required to support true Sessions and evaluate the resulting implementation scalability. Our results demonstrate that true Sessions can offer significant scalability benefits by adopting explicit hierarchical designs.

Aditya Tanikanti, Benoit Côté, Yanfei Guo et al.

We present the Federated Inference Resource Scheduling Toolkit (FIRST), a framework enabling Inference-as-a-Service across distributed High-Performance Computing (HPC) clusters. FIRST provides cloud-like access to diverse AI models, like Large Language Models (LLMs), on existing HPC infrastructure. Leveraging Globus Auth and Globus Compute, the system allows researchers to run parallel inference workloads via an OpenAI-compliant API on private, secure environments. This cluster-agnostic API allows requests to be distributed across federated clusters, targeting numerous hosted models. FIRST supports multiple inference backends (e.g., vLLM), auto-scales resources, maintains "hot" nodes for low-latency execution, and offers both high-throughput batch and interactive modes. The framework addresses the growing demand for private, secure, and scalable AI inference in scientific workflows, allowing researchers to generate billions of tokens daily on-premises without relying on commercial cloud infrastructure.

Adarsha Balaji, Le Chen, Rajeev Thakur et al.

Test-time compute scaling has demonstrated the ability to improve the performance of reasoning language models by generating longer chain-of-thought (CoT) sequences. However, this increase in performance comes with a significant increase in computational cost. In this work, we investigate two compute constraint strategies: (1) reasoning length constraint and (2) model quantization, as methods to reduce the compute demand of reasoning models and study their impact on their safety performance. Specifically, we explore two approaches to apply compute constraints to reasoning models: (1) fine-tuning reasoning models using a length controlled policy optimization (LCPO) based reinforcement learning method to satisfy a user-defined CoT reasoning length, and (2) applying quantization to maximize the generation of CoT sequences within a user-defined compute constraint. Furthermore, we study the trade-off between the computational efficiency and the safety of the model.