Pengyu Zhou

Yangjun Wu, Chu Guo, Yi Fan et al.

Neural network quantum state (NNQS) has emerged as a promising candidate for quantum many-body problems, but its practical applications are often hindered by the high cost of sampling and local energy calculation. We develop a high-performance NNQS method for \textit{ab initio} electronic structure calculations. The major innovations include: (1) A transformer based architecture as the quantum wave function ansatz; (2) A data-centric parallelization scheme for the variational Monte Carlo (VMC) algorithm which preserves data locality and well adapts for different computing architectures; (3) A parallel batch sampling strategy which reduces the sampling cost and achieves good load balance; (4) A parallel local energy evaluation scheme which is both memory and computationally efficient; (5) Study of real chemical systems demonstrates both the superior accuracy of our method compared to state-of-the-art and the strong and weak scalability for large molecular systems with up to $120$ spin orbitals.

Hexin Dong, Yi Lin, Pengyu Zhou et al.

Chest X-ray (CXR) interpretation is hindered by the long-tailed distribution of pathologies and the open-world nature of clinical environments. Existing benchmarks often rely on closed-set classes from a single institution, failing to capture the prevalence of rare diseases or the appearance of novel findings. To address this, we present the CXR-LT challenge. The first event, CXR-LT 2023, established a large-scale benchmark for long-tailed multi-label CXR classification and identified key challenges in rare disease recognition. CXR-LT 2024 further expanded the label space and introduced a zero-shot task to study generalization to unseen findings. Building on the success of CXR-LT 2023 and 2024, this third iteration of the benchmark introduces a multi-center dataset comprising over 145,000 images from PadChest and NIH Chest X-ray datasets. Additionally, all development and test sets in CXR-LT 2026 are annotated by radiologists, providing a more reliable and clinically grounded evaluation than report-derived labels. The challenge defines two core tasks this year: (1) Robust Multi-Label Classification on 30 known classes and (2) Open-World Generalization to 6 unseen (out-of-distribution) rare disease classes. This paper summarizes the overview of the CXR-LT 2026 challenge. We describe the data collection and annotation procedures, analyze solution strategies adopted by participating teams, and evaluate head-versus-tail performance, calibration, and cross-center generalization gaps. Our results show that vision-language foundation models improve both in-distribution and zero-shot performance, but detecting rare findings under multi-center shift remains challenging. Our study provides a foundation for developing and evaluating AI systems in realistic long-tailed and open-world clinical conditions.

Hexin Dong, Yi Lin, Pengyu Zhou et al.

Chest X-ray (CXR) interpretation is hindered by the long-tailed distribution of pathologies and the open-world nature of clinical environments. Existing benchmarks often rely on closed-set classes from single institutions, failing to capture the prevalence of rare diseases or the appearance of novel findings. To address this, we present the CXR-LT 2026 challenge. This third iteration of the benchmark introduces a multi-center dataset comprising over 145,000 images from PadChest and NIH Chest X-ray datasets. The challenge defines two core tasks: (1) Robust Multi-Label Classification on 30 known classes and (2) Open-World Generalization to 6 unseen (out-of-distribution) rare disease classes. We report the results of the top-performing teams, evaluating them via mean Average Precision (mAP), AUROC, and F1-score. The winning solutions achieved an mAP of 0.5854 on Task 1 and 0.4315 on Task 2, demonstrating that large-scale vision-language pre-training significantly mitigates the performance drop typically associated with zero-shot diagnosis.

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.