The efficient and scalable integration of quantum resources into high-performance computing (HPC) environments requires standardized mechanisms for resource management, scheduling, and workflow orchestration across diverse and heterogeneous infrastructures. The Quantum Resource Management Interface (QRMI) addresses this challenge through a thin, vendor-agnostic middleware layer that provides standardized APIs for scheduling, executing, and monitoring quantum workloads while exposing quantum resources as first-class schedulable resources alongside CPUs and GPUs. Although previous work demonstrated QRMI integration with the Slurm workload manager, its applicability across other workload managers remained unexamined. This paper extends the validation of QRMI to a broad range of workload managers, including PBS, LSF, Grid Engine, Kubernetes, and the Flux Framework, encompassing traditional batch schedulers, a cloud-native orchestration platform, and a graph-based scheduler. We examine the integration patterns, implementation requirements, and scheduler-specific considerations associated with each environment and compare QRMI with alternative approaches to quantum resource integration. We demonstrate that QRMI provides a portable and flexible abstraction layer that minimizes scheduler-specific modifications while enabling consistent access to heterogeneous quantum resources across both on-premises and cloud environments.
Thomas Badts, T. Boyle, Claudio Carvalho et al.· arXiv.org· 3 citations
Foundation machine learning interatomic potentials (MLIPs) deliver near-ab-initio accuracy at a fraction of the computational cost, yet their promise for Metal-organic Frameworks (MOFs) remains largely unrealized as large unit cells make first-principles training data expensive to generate, fine-tuned models are scarce, and experimentally grounded benchmarks are scarcer still. We introduce uMOF, a three-part contribution addressing this gap. First, we release the largest and most accurate density functional theory dataset for MOFs to date, computed at the r$^2$SCAN-D4 level of theory across 85524 configurations spanning 19950 unique frameworks and 79 elements, covering empty and gas-loaded structures, geometry optimizations, equations of state, and finite-temperature molecular dynamics. Second, we release a literature-mined benchmark of 3986 verified property values (3146 experimental) extracted from 626 papers by a seven-stage, checkpointed multi-pass large language model pipeline, linked to more than 650 crystallographic information files. Third, we release two universal MLIPs for MOFs, uMOF-MH and uMOF-POLAR, fine-tuned from two architecturally distinct MACE foundation models on the uMOF dataset. On near-equilibrium, ``Tier-1''properties (bulk modulus, phonon-derived heat capacity) the uMOF models perform comparably to existing foundation and fine-tuned baselines. On harder, dynamics-sensitive properties like gas adsorption enthalpies via Widom insertion and adsorption isotherms, the uMOF models outperform every baseline we test, including MOF-specialized gas-capture models trained on datasets up to three orders of magnitude larger, cutting error by more than 80% to within experimental uncertainty. We trace this advantage to the physical diversity of the training data and to level of theory where a small (1.7%) fraction of MD simulations is decisive for MLIP stability.
T. J. Inizan, Prathami Divakar Kamath, A. Elena et al.· 0 citations
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