CUDA’s programming model, exposing massive parallelism via fine-grained scalar threads, has become the de facto standard for GPU computing. Concurrently, NPUs are emerging as highly efficient accelerators, but their architecture is fundamentally different, relying on coarse-grained, explicit 2-D tile-based instructions. This creates a critical challenge: bridging the semantic gap "From Threads to Tiles". A direct translation is infeasible, as it requires lifting the implicit parallelism of CUDA’s scalar model into the explicit, multi-dimensional vector space of NPUs, a problem we formalize as a lifting challenge.This paper introduces T2T, a compiler framework that automates this "Threads to Tiles" translation via the 2-D Vectorization technique. T2T first transforms a CUDA kernel’s implicit SIMT parallelism into a structured, explicit loop nest via our Unified Parallelism Abstraction (UPA), making the parallelism analyzable. From this representation, T2T’s core vectorization engine systematically selects optimal pairs of loops and maps them onto the NPU’s 2-D tile instructions to maximize hardware utilization. To ensure correctness and handle performance-critical CUDA features, a final set of semantics-preserving optimizations is applied, including efficient control-flow management and vectorization of warp-level intrinsics.We implement T2T based on Polygeist and evaluate representative NPU architectures. On a diverse set of benchmarks, kernels translated by T2T achieve up to 73% of native CUDA performance on an A100 GPU and outperform baseline translation approaches by up to 6.9×. Our work demonstrates that a systematic, compiler-driven approach to 2-D vectorization is a principled and high-performance path for porting the rich CUDA ecosystem to the evolving landscape of NPU accelerators.

Sparse matrix-vector multiplication (SpMV) is a crucial operation in scientific computing, graph analytics, and machine/deep learning. Its performance is highly sensitive to matrix sparsity patterns, necessitating tailored program designs. This paper introduces SparseZETA, an intelligent auto-tuner that generates high-performance, machine-designed SpMV programs by directly mimicking and composing human-expert actions. To efficiently navigate the vast design space, SparseZETA reformulates auto-tuning as a behavior-cloning problem: rather than costly exploration, it directly synthesizes programs by sequentially predicting actions in a one-pass decision-making process, guided by the real-time state of the evolving, partially constructed program designs. A novel self-training mechanism further accelerates the collection of training data for the prediction models. On NVIDIA A100 (and RTX 2080 Ti) GPUs, SparseZETA achieves average speedups of 1.27×–15.66× (1.44×–19.07×) over existing auto-tuners, human-designed programs, and a sparse compiler. SparseZETA substantially reduces the human effort required to design SpMV programs, including sparse format creation and kernel implementation, cutting the design time from days or even months to an average of 82.52ms per matrix via lightweight inference on only one CPU.

Fully Homomorphic Encryption (FHE), particularly the CKKS scheme, enables computation on encrypted data, facilitating secure task offloading to untrusted servers. CKKS allows packing multiple complex values into a single ciphertext, crucial for fixed-point arithmetic in machine learning, while leveraging SIMD parallelism at the plaintext level. However, operations such as reductions can degrade performance by creating a large number of bubbles (or gaps) in intermediate ciphertexts, leading to wasted computational resources. We introduce Qiwu, a ciphertext-level vectorization approach that enhances performance by fusing multiple ciphertexts containing bubbles. Qiwu uses a DSL to specify zero bubbles in input ciphertexts and nonzero bubbles in output ciphertexts, employs data-flow analysis to track them, and formulates a fusion plan guided by a cost-benefit assessment. Implemented in an existing FHE compiler, Qiwu was evaluated on four applications (including three machine learning tasks) and three kernels. It achieves speedups of up to 18.0× on CPUs, averaging 3.4× (geometric mean), compared to the state-of-the-art compiler that exploit only plaintext-level parallelism.

We introduce VEGA, an AI-driven system aimed at easing the development of compiler backends for new targets. Our approach involves categorizing functions from existing backends into function groups, each comprising various target-specific implementations of a standard compiler interface function, abstracted as a single function template. Therefore, generating a new backend involves customizing these function templates to specific target requirements. To capitalize on AI's capabilities in code generation, VEGA maps statements in a target-specific version of a function template into feature vectors, distinguishing between target-independent and target-specific properties. Leveraging a pre-trained model, VEGA can efficiently auto-generate a version of each function template tailored to a specific target, thereby enabling the construction of a complete compiler backend for a new target based solely on its target description files. We evaluated VEGA on three distinct targets: a CPU processor (RISC-V), a customized processor with instruction extensions (RI5CY), and an IoT processor (xCORE). VEGA demonstrated high efficiency, generating compiler backends under an hour, which can substantially enhance developer productivity. Across the three targets, VEGA achieved accuracy rates of 71.5%, 73.2%, and 62.2% for all generated functions, significantly outperforming the traditional fork-flow method, which yielded less than 8% accuracy. Moreover, VEGA provides explicit confidence scores for generated functions and statements, allowing developers to easily identify areas requiring minimal manual intervention. This research has the potential to improve the effectiveness of traditional compiler backend development.

Molecular dynamics simulation emerges as an important area that HPC+AI helps to investigate the physical properties, with machine-learning interatomic potentials (MLIPs) being used. General-purpose machine-learning (ML) tools have been leveraged in MLIPs, but they are not perfectly matched with each other, since many optimization opportunities in MLIPs have been missed by ML tools. This inefficiency arises from the fact that HPC+AI applications work with far more computational complexity compared with pure AI scenarios. This paper has developed an MLIP, named TensorMD, independently from any ML tool. TensorMD has been evaluated on two supercomputers and scaled to 51.8 billion atoms, i.e., ~ 3× compared with state-of-the-art.

AI has been integrated into HPC across various scientific fields, significantly enhancing performance. In molecular dynamics simulations, HPC+AI facilitates the investigation of atomic-scale physical properties using machine-learning interatomic potentials (MLIPs). However, general-purpose ML tools (e.g., TensorFlow) used in MLIPs are not optimally matched, leading to missed optimization opportunities due to the higher computational complexity and greater diversity of HPC+AI applications compared to pure AI scenarios. To address this, we introduce TensorMD, an MLIP independent of existing ML tools, enabling flexible optimizations that standard ML frameworks cannot support. TensorMD outperforms a state-of-the-art MLIP—winner of the 2020 Gordon Bell Prize and built on an ML tool—by 1.88 × on NVIDIA A100 GPU. Additionally, TensorMD was evaluated on two supercomputers with different architectures, achieving significantly reduced time-to-solution and supporting molecular dynamics simulations at scales beyond 50 billion atoms.

Sparse matrix-vector semiring computation is a key operation in sparse matrix computations, with performance strongly dependent on both program design and the features of the sparse matrices. Given the diversity of sparse matrices, designing a tailored program for each matrix is challenging. To address this, we propose SRSparse, 1 a program generator that creates tailored programs by automatically combining program designing methods to fit specific input matrices. It provides two components: the problem definition configuration , which declares the computation, and the scheduling language , which can be leveraged by an auto-tuner to specify the program designs. The two are lowered to the intermediate representations of SRSparse, the Format IR and Kernel IR , which respectively generate format conversion routine and kernel code. We evaluate SRSparse on four representative sparse kernels and three format conversion routines. For sparse kernels, SRSparse achieves median speedups over handwritten programs: COO (3.50×), CSR-Adaptive (5.36×), CSR5 (2.06×), ELL (1.63×), Gunrock (1.57×), and GraphBLAST (1.96×); over an auto-tuner: AlphaSparse (1.16×); and over a compiler: TACO (1.71×). For format conversion routines, SRSparse achieves median speedups over handwritten implementations: Intel MKL (7.60×), SPARSKIT (2.61×), CUSP (2.77×), and Ginkgo (1.74×); and over a compiler: TACO (4.04×).

Raman spectroscopy offers invaluable insights into the chemical composition and structural characteristics of various materials, making it a powerful tool for structural analysis. However, accurate quantum mechanical simulations of Raman spectra for large systems, such as biological materials, have been limited due to immense computational costs and technical challenges. In this study, we developed efficient algorithms and optimized implementations on heterogeneous computing architectures to enable fast and highly scalable ab initio simulations of Raman spectra for large-scale biological systems with up to 100 million atoms. Our simulations have achieved nearly linear strong and weak scaling on two cutting-edge high-performance computing systems, with peak FP64 performances reaching 400 PFLOPS on 96,000 nodes of new Sunway supercomputer and 85 PFLOPS on 6,000 node of ORISE supercomputer. These advances provide promising prospects for extending quantum mechanical simulations to biological systems.

SIMD extensions are widely adopted in multi-core processors to exploit data-level parallelism. However, when co-running workloads on different cores, compute-intensive workloads cannot take advantage of the underutilized SIMD lanes allocated to memoryintensive workloads, reducing the overall performance. This paper proposes Occamy, a SIMD co-processor that can be shared by multiple CPU cores, so that their co-running workloads can spatially share its SIMD lanes. The key idea is to enable elastic spatial sharing by dynamically partitioning all the SIMD lanes across different workloads based on their phase behaviors, so that each workload may execute in variable-length SIMD mode. We also introduce an Occamy compiler to support such variable-length vectorization by analyzing such phase behaviors and generating the vectorized code that works with varying vector lengths. We demonstrate that Occamy can improve SIMD utilization, and consequently, performance over three representative SIMD architectures, with negligible chip area cost.

Quantum perturbation theory is pivotal in determining the critical physical properties of materials. The first-principles computations of these properties have yielded profound and quantitative insights in diverse domains of chemistry and physics. In this work, we propose a portable and scalable OpenCL implementation for quantum perturbation theory, which can be generalized across various high-performance computing (HPC) systems. Optimal portability is realized through the utilization of a cross-platform unified interface and a collection of performance-portable heterogeneous optimizations. Exceptional scalability is attained by addressing major constraints on memory and communication, employing a locality-enhancing task mapping strategy and a packed hierarchical collective communication scheme. Experiments on two advanced supercomputers demonstrate that our implementation exhibits remarkably performance on various material systems, scaling the system to 200,000 atoms with all-electron precision. This research enables all-electron quantum perturbation simulations on substantially larger molecular scales, with a potentially significant impact on progress in material sciences.

The Poisson solver for the calculation of the electrostatic potential is an essential primitive in quantum mechanics calculations. In this article, we adopt the Ewald method and propose a highly-optimized and scalable framework for Poisson solver, MMEwald, on the new generation Sunway supercomputer, capable of utilizing the collection of 390-core accelerators it uses. The MMEwald is based on a grid adapted cut-plane approach to partition the points into batches and distribute the batch to the processors. Furthermore, we propose a set of architecture-specific optimizations to efficiently utilize the memory bandwidth and computation capacity of the supercomputer. Experimental results demonstrate the efficiency of the MMEwald in providing strong and weak scaling performance.

Raman spectroscopy provides chemical and compositional information that can serve as a structural fingerprint for various materials. Therefore, simulations of Raman spectra, including both quantum perturbation analyses and ground-state calculations are of significant interest. However, highly accurate full quantum mechanical (QM) simulations of Raman spectra have previously been confined to small systems. For large systems such as biological materials, the computational cost of full QM simulations is extremely high, and their extension to such systems remains challenging. In the work described here, by employing robust new algorithms and advances in implementation for the many-core architectures, we are able to perform fast, accurate, and massively parallel full ab initio simulations of the Raman spectra of biological systems with excellent strong and weak scaling, thereby providing a starting point for applying QM approaches to structural studies of such systems.

Raman spectroscopy provides chemical and compositional information that can serve as a structural fingerprint for various materials. Therefore, simulations of Raman spectra, including both quantum perturbation analyses and ground-state calculations, are of significant interest. However, highly accurate full quantum mechanical (QM) simulations of Raman spectra have previously been confined to small systems. For large systems such as biological materials, full QM simulations have an extremely high computational cost and remain challenging. In this work, robust new algorithms and advanced implementations on many-core architectures are employed to enable fast, accurate, and massively parallel full ab initio simulations of the Raman spectra of realistic biological systems containing up to 3006 atoms, with excellent strong and weak scaling. Up to a performance of 468.5 PFLOP/s in double-precision and 813.7 PLOPS/s in mixed-half precision is achieved on the new-generation Sunway high-performance computing system, suggesting the potential for new applications of the QM approach to biological systems.

Scratchpad Memory (SPM) is widely used in emerging domain-specific architectures and accelerators for improving energy efficiency and time predictability. Typically, SPM-based architectures use DMA for fetching data from off-chip memory and global load instructions for loading fine-grained data directly into registers. For such architectures, neither capacity-only nor bandwidth-only loop tiling can efficiently use the bandwidth and SPM. This paper introduces a bandwidth-aware loop tiling approach that enables a tradeoff between SPM space utilization and bandwidth utilization to be made, by leveraging a runtime tiling framework and a cross-host-kernel IPA. Experimental results demonstrate that our approach can achieve the performance improvement of up to 4x, with a geometric average of 26%.

OpenCL offers code portability but no performance portability. Given an OpenCL program X specifically written for one platform P, existing OpenCL compilers, which usually optimize its host and kernel codes individually, often yield poor performance for another platform Q. Instead of obtaining a performance-improved version of X for Q via manual tuning, we aim to achieve this automatically by a source-to-source OpenCL compiler framework, PPOpenCL. By fusing X's host and kernel thread codes (with the operations in different work-items in the same work-group represented explicitly), we are able to apply data flow analyses, and subsequently, performance-enhancing optimizations on a fused control flow graph specifically for platform Q. Validation against OpenCL benchmarks shows that PPOpenCL (implemented in Clang 3.9.1) can achieve significantly improved portable performance on seven platforms considered.

Replicas 1 of a vertex play an important role in existing distributed graph processing systems which make a single vertex to be parallel processed by multiple machines and access remote neighbors locally without any remote access. However, replicas of vertices introduce data coherency problem. Existing distributed graph systems treat replicas of a vertex v as an atomic and indivisible vertex, and use an eager data coherency approach to guarantee replicas atomicity. In eager data coherency approach, any changes to vertex data must be immediately communicated to all replicas of v, thus leading to frequent global synchronizations and communications.