cuNNQS-SCI: A Fully GPU-Accelerated Framework for High-Performance Configuration Interaction Selection with Neural Network Quantum States

• URL: http://arxiv.org/abs/2604.15768v2
• Date: Mon, 20 Apr 2026 01:56:43 GMT
• Title: cuNNQS-SCI: A Fully GPU-Accelerated Framework for High-Performance Configuration Interaction Selection with Neural Network Quantum States
• Abstract summary: cuNNQS-SCI is a fully GPU-accelerated SCI framework designed to overcome these bottlenecks.<n>On an NVIDIA A100 cluster with 64 GPUs, cuNNQS-SCI achieves up to 2.32X end-to-end speedup.<n>It demonstrates excellent distributed performance, maintaining over 90% parallel efficiency in strong scaling tests.
• Score: 12.436495225801863
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: AI-driven methods have demonstrated considerable success in tackling the central challenge of accurately solving the Schrödinger equation for complex many-body systems. Among neural network quantum state (NNQS) approaches, the NNQS-SCI (Selected Configuration Interaction) method stands out as a state-of-the-art technique, recognized for its high accuracy and scalability. However, its application to larger systems is severely constrained by a hybrid CPU-GPU architecture. Specifically, centralized CPU-based global de-duplication creates a severe scalability barrier due to communication bottlenecks, while host-resident coupled-configuration generation induces prohibitive computational overheads. We introduce cuNNQS-SCI, a fully GPU-accelerated SCI framework designed to overcome these bottlenecks. cuNNQS-SCI first integrates a distributed, load-balanced global de-duplication algorithm to minimize redundancy and communication overhead at scale. To address compute limitations, it employs specialized, fine-grained CUDA kernels for exact coupled configuration generation. Finally, to break the single-GPU memory barrier exposed by this full acceleration, it incorporates a GPU memory-centric runtime featuring GPU-side pooling, streaming mini-batches, and overlapped offloading. This design enables much larger configuration spaces and shifts the bottleneck from host-side limitations back to on-device inference. Our evaluation demonstrates that cuNNQS-SCI fundamentally expands the scale of solvable problems. On an NVIDIA A100 cluster with 64 GPUs, cuNNQS-SCI achieves up to 2.32X end-to-end speedup over the highly-optimized NNQS-SCI baseline while preserving the same chemical accuracy. Furthermore, it demonstrates excellent distributed performance, maintaining over 90% parallel efficiency in strong scaling tests.

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