Yicheng Liu

Daran Sun, Bowen Kan, Haoquan Long et al.

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.

Zhenting Zhu, Lucas Thai, Shan Yu et al.

As Large Language Models (LLMs) deploy into mission-critical domains (e.g., finance, medicine, and law), output reproducibility has become a strict system requirement. While practitioners use greedy decoding to eliminate algorithmic stochasticity, empirical deployments with 16-bit precisions still exhibit catastrophic output divergence across heterogeneous GPUs. Through SASS-level profiling, we reveal that this inconsistency is fundamentally driven by truncation errors introduced during downcasting at kernel boundaries. However, achieving reproducibility via a global FP32 pipeline incurs prohibitive system penalties: bypassing 16-bit hardware accelerators hurts compute efficiency, while upcasting the KV cache doubles memory overhead. To bridge this gap, we propose Hybrid Error ALleviation (HEAL), a targeted intervention that approximates FP32 precision while resolving hardware constraints through two targeted mechanisms. First, recognizing that floating-point formats underutilize their bit-width for Q, K, V tensors, HEAL applies INT16 quantization that preserves numerical stability without expanding the KV cache footprint. Second, HEAL synthesizes high-precision matrix multiplications via an algebraic error compensation strategy, executing entirely on high-throughput 16-bit Tensor Cores. To evaluate our approach practically, we introduce MCR-Bench, a benchmark targeting reproducibility in mission-critical tasks. HEAL achieves the same level of reproducibility on downstream tasks as the FP32 baseline while reducing the performance overhead by up to 7.1x.