arXiv subjects

Jesun Firoz

Publications and source records attributed to Jesun Firoz.

9 recordsLinked to original sources

arXiv2026

Reaction-network reasoning with frontier models for experimentally confirmed catalyst-selectivity hypotheses

Catalysts are essential for sustainable chemical manufacturing, yet discovering novel architectures remains a bottleneck dominated by trial-and-error experimentation and computationally intensive screening. In complex reactions such as electrochemical carbon dioxide reduction, product selectivity is governed by dynamic interfacial, electrolyte, and potential factors as well as kinetic pathway competition. Conventional descriptor-based machine learning and computational potentials struggle to resolve these mechanistic branch points, primarily relying on static ground-state descriptors or bulk structural correlations rather than end-to-end topological pathway analysis. Here, we show that frontier language models, when strictly constrained to reason over explicit reaction networks, can discover novel catalysts by identifying the physical levers that govern pathway competition. We developed a human-AI co-thinking framework that enforces network invariance to extract testable hypotheses from complex chemical graphs. Applied to CO2 electroreduction, the framework identified ketene desorption and hydroxide capture as the acetate-forming pathway, and predicted a distinct adsorbed CO and CH2 coupling route to ketene. By isolating actionable control levers, specifically local alkalinity, controlled iron incorporation, and restricted interfacial proton-donor accessibility, the framework guided the prospective synthesis of a copper-iron oxide catalyst demonstrating a threefold increase in acetate selectivity over matched Cu-rich baselines. This mechanism-guided reasoning architecture shifts the computational paradigm from retrospective statistical prediction to forward-looking hypothesis generation, providing a broadly applicable blueprint for mechanism-guided materials discovery.

physics.chem-ph↗

arXiv2026

QoSFlow: Ensuring Service Quality of Distributed Workflows Using Interpretable Sensitivity Models

With the increasing importance of distributed scientific workflows, there is a critical need to ensure Quality of Service (QoS) constraints, such as minimizing time or limiting execution to resource subsets. However, the unpredictable nature of workflow behavior, even with similar configurations, makes it difficult to provide QoS guarantees. For effective reasoning about QoS scheduling, we introduce QoSFlow, a performance modeling method that partitions a workflow's execution configuration space into regions with similar behavior. Each region groups configurations with comparable execution times according to a given statistical sensitivity, enabling efficient QoS-driven scheduling through analytical reasoning rather than exhaustive testing. Evaluation on three diverse workflows shows that QoSFlow's execution recommendations outperform the best-performing standard heuristic by 27.38%. Empirical validation confirms that QoSFlow's recommended configurations consistently match measured execution outcomes across different QoS constraints.

cs.DC↗

arXiv2025

Optimizing Data Distribution and Kernel Performance for Efficient Training of Chemistry Foundation Models: A Case Study with MACE

Chemistry Foundation Models (CFMs) that leverage Graph Neural Networks (GNNs) operating on 3D molecular graph structures are becoming indispensable tools for computational chemists and materials scientists. These models facilitate the understanding of matter and the discovery of new molecules and materials. In contrast to GNNs operating on a large homogeneous graphs, GNNs used by CFMs process a large number of geometric graphs of varying sizes, requiring different optimization strategies than those developed for large homogeneous GNNs. This paper presents optimizations for two critical phases of CFM training: data distribution and model training, targeting MACE - a state-of-the-art CFM. We address the challenge of load balancing in data distribution by formulating it as a multi-objective bin packing problem. We propose an iterative algorithm that provides a highly effective, fast, and practical solution, ensuring efficient data distribution. For the training phase, we identify symmetric tensor contraction as the key computational kernel in MACE and optimize this kernel to improve the overall performance. Our combined approach of balanced data distribution and kernel optimization significantly enhances the training process of MACE. Experimental results demonstrate a substantial speedup, reducing per-epoch execution time for training from 12 to 2 minutes on 740 GPUs with a 2.6M sample dataset.

cs.DC↗

arXiv2024

Final Report for CHESS: Cloud, High-Performance Computing, and Edge for Science and Security

Automating the theory-experiment cycle requires effective distributed workflows that utilize a computing continuum spanning lab instruments, edge sensors, computing resources at multiple facilities, data sets distributed across multiple information sources, and potentially cloud. Unfortunately, the obvious methods for constructing continuum platforms, orchestrating workflow tasks, and curating datasets over time fail to achieve scientific requirements for performance, energy, security, and reliability. Furthermore, achieving the best use of continuum resources depends upon the efficient composition and execution of workflow tasks, i.e., combinations of numerical solvers, data analytics, and machine learning. Pacific Northwest National Laboratory's LDRD "Cloud, High-Performance Computing (HPC), and Edge for Science and Security" (CHESS) has developed a set of interrelated capabilities for enabling distributed scientific workflows and curating datasets. This report describes the results and successes of CHESS from the perspective of open science.

cs.DC↗

arXiv2023

CXLMemUring: A Hardware Software Co-design Paradigm for Asynchronous and Flexible Parallel CXL Memory Pool Access

CXL-attached memory lets servers add more memory while keeping the standard load/store programming model. The main drawback is latency. CXL memory accesses are too slow for normal CPU mechanisms to hide reliably, especially when each access depends on the result of a previous one. At the same time, they are too fast for traditional software techniques, such as context switches or interrupt-based asynchrony, to manage one load at a time. On a real Granite Rapids CXL platform, we find that placing GAPBS graph workloads in CXL memory slows execution by 2.44x on average compared with local DRAM. A state-of-the-art software prefetcher still leaves a 2.21x slowdown. This paper presents our system, a hardware/software co-designed approach for hiding CXL latency using larger units of asynchronous work. The system creates regions: parts of the original program that include one or more CXL-resident memory operations together with the nearby address-generation and memory-orchestration logic needed to run them. The host CPU launches these regions asynchronously on a near-memory accelerator built on a commodity CXL Type 2 FPGA, then continues useful work while the device runs ahead and prepares future memory accesses. A compiler identifies candidate regions from unmodified source programs, and an online JIT refines region boundaries and execution parameters based on workload behavior. We implement the system as a prototype compiler, runtime, and Vortex-based CXL-side accelerator. Across GAPBS, MCF, Spatter, and NAS Parallel Benchmark workloads, it improves end-to-end performance by 1.45x to 1.75x, with a 1.59x geometric mean speedup, compared with native CXL-memory execution.

cs.AR↗

arXiv2022

Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of machine-learning models that make the same predictions more efficiently. Training graph neural networks over large molecular databases introduces unique computational challenges such as the need to process millions of small graphs with variable size and support communication patterns that are distinct from learning over large graphs such as social networks. This paper demonstrates a novel hardware-software co-design approach to scale up the training of graph neural networks for molecular property prediction. We introduce an algorithm to coalesce the batches of molecular graphs into fixed size packs to eliminate redundant computation and memory associated with alternative padding techniques and improve throughput via minimizing communication. We demonstrate the effectiveness of our co-design approach by providing an implementation of a well-established molecular property prediction model on the Graphcore Intelligence Processing Units (IPU). We evaluate the training performance on multiple molecular graph databases with varying degrees of graph counts, sizes and sparsity. We demonstrate that such a co-design approach can reduce the training time of such molecular property prediction models from days to less than two hours, opening new possibilities for AI-driven scientific discovery.

cs.LG↗

arXiv2022

SpectralFly: Ramanujan Graphs as Flexible and Efficient Interconnection Networks

In recent years, graph theoretic considerations have become increasingly important in the design of HPC interconnection topologies. One approach is to seek optimal or near-optimal families of graphs with respect to a particular graph theoretic property, such as diameter. In this work, we consider topologies which optimize the spectral gap. We study a novel HPC topology, SpectralFly, designed around the Ramanujan graph construction of Lubotzky, Phillips, and Sarnak (LPS). We show combinatorial properties, such as diameter, bisection bandwidth, average path length, and resilience to link failure, of SpectralFly topologies are better than, or comparable to, similarly constrained DragonFly, SlimFly, and BundleFly topologies. Additionally, we simulate the performance of SpectralFly on a representative sample of micro-benchmarks using the Structure Simulation Toolkit Macroscale Element Library simulator and study cost-minimizing layouts, demonstrating considerable benefit of the SpectralFly topology.

cs.NI↗

arXiv2022

High-order Line Graphs of Non-uniform Hypergraphs: Algorithms, Applications, and Experimental Analysis

Hypergraphs offer flexible and robust data representations for many applications, but methods that work directly on hypergraphs are not readily available and tend to be prohibitively expensive. Much of the current analysis of hypergraphs relies on first performing a graph expansion -- either based on the nodes (clique expansion), or on the edges (line graph) -- and then running standard graph analytics on the resulting representative graph. However, this approach suffers from massive space complexity and high computational cost with increasing hypergraph size. Here, we present efficient, parallel algorithms to accelerate and reduce the memory footprint of higher-order graph expansions of hypergraphs. Our results focus on the edge-based $s$-line graph expansion, but the methods we develop work for higher-order clique expansions as well. To the best of our knowledge, ours is the first framework to enable hypergraph spectral analysis of a large dataset on a single shared-memory machine. Our methods enable the analysis of datasets from many domains that previous graph-expansion-based models are unable to provide. The proposed $s$-line graph computation algorithms are orders of magnitude faster than state-of-the-art sparse general matrix-matrix multiplication methods, and obtain approximately $5-31{\times}$ speedup over a prior state-of-the-art heuristic-based algorithm for $s$-line graph computation.

cs.DC↗

arXiv2021

Parallel Algorithms and Heuristics for Efficient Computation of High-Order Line Graphs of Hypergraphs

This paper considers structures of systems beyond dyadic (pairwise) interactions and investigates mathematical modeling of multi-way interactions and connections as hypergraphs, where captured relationships among system entities are set-valued. To date, in most situations, entities in a hypergraph are considered connected as long as there is at least one common "neighbor". However, minimal commonality sometimes discards the "strength" of connections and interactions among groups. To this end, considering the "width" of a connection, referred to as the $s$-overlap of neighbors, provides more meaningful insights into how closely the communities or entities interact with each other. In addition, $s$-overlap computation is the fundamental kernel to construct the line graph of a hypergraph, a low-order approximation of the hypergraph which can carry significant information about the original hypergraph. Subsequent stages of a data analytics pipeline then can apply highly-tuned graph algorithms on the line graph to reveal important features. Given a hypergraph, computing the $s$-overlaps by exhaustively considering all pairwise entities can be computationally prohibitive. To tackle this challenge, we develop efficient algorithms to compute $s$-overlaps and the corresponding line graph of a hypergraph. We propose several heuristics to avoid execution of redundant work and improve performance of the $s$-overlap computation. Our parallel algorithm, combined with these heuristics, is orders of magnitude (more than $10\times$) faster than the naive algorithm in all cases and the SpGEMM algorithm with filtration in most cases (especially with large $s$ value).

cs.DM↗