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Aug 12

WarpGuard: Protected-Site Control-Flow Integrity for CUDA SASS Binaries

Recent CUDA exploitation work shows that GPU memory bugs can escalate into device-side control-flow corruption, as kernels later consume corrupted return continuations, function pointers, dispatch-table entries, or branch targets. For deployed CUDA binaries, the relevant security boundary is executed NVIDIA SASS, after PTX lowering, inlining, ABI decisions, register allocation, spills, predication, and SIMT execution; source- or PTX-level policies do not capture this boundary. We present WarpGuard, to our knowledge the first protected-site CFI system for CUDA device binaries operating on executed SASS. WarpGuard enforces at protected sites: recovered SASS instructions or sequences that consume control-flow state, provide sufficient binary evidence to derive policy, are checked before release, and fail closed on violation. It authenticates backward-edge continuation state for instrumented returns, validates recoverable forward targets per site, and reports fixed-edge, unsupported, profile-excluded, fallback, and no-surface outcomes outside the protected denominator. On 77 CUDA artifacts, WarpGuard classifies 51,621 SASS control-flow sites, including 1,343 returns and 154 supported forward target-set entries, and records 52.2 million dynamic checks. In representative backward- and forward-edge corruption attacks, native execution reaches attacker-selected behavior, detect-only mode records the expected violation, and enforcement fails closed before releasing the invalid protected transfer. Public-code evidence shows that the same SASS consumption patterns occur in real CUDA systems, including runtime dispatch tables, cuFFT callbacks, generated callable tables, and uploaded device-function pointers. WarpGuard delivers auditable protected-site CFI for CUDA SASS and separates dynamic-instrumentation enforcement from callback-free SASS timing and patch-cache feasibility.

  • 1 authors
·
Jun 9

How Much Static Structure Do Code Agents Need? A Study of Deterministic Anchoring

LLM-based code agents navigate repositories through keyword search but miss the structural relationships, such as call graphs, inheritance hierarchies, and configuration dependencies, that define how software actually works. This makes agent navigation stochastic and difficult to reproduce across runs. We investigate whether lightweight static analysis can provide deterministic anchors for these agents: stable structural facts injected as plain-text comments that constrain probabilistic exploration and make navigation more predictable. Starting from a strong baseline, Codex from OpenAI, we systematically inject varying granularities of structural annotations and measure their effects on localization, trajectory behavior, and run-to-run stability. Our study identifies what we call the deterministic anchoring effect: static structure helps less by making agents "smarter" and more by making their navigation disciplined and reproducible. Three observations support this finding: (1) Anchoring works: lightweight call/inheritance topology improves function-level localization (+2.2pp Func@5) and shortens trajectories (-1.6 interaction rounds); (2) Anchoring is scale-sensitive: the optimal granularity and directionality depend on repository characteristics, where denser semantics show diminishing returns and hub-heavy projects benefit from inverse-only links that expose "who-calls-me" without forward edges; (3) Anchoring stabilizes: tags raise link-following rate from 0.15-0.18 to 0.21-0.24, roughly halve run-to-run variance, and improve single-run reliability (Pass@1 +3.4 pp) on medium-scale repositories, at the cost of roughly 10% more input tokens. These observations suggest practical guidelines: default to lightweight topology on medium projects, prune forward edges in large repositories, and reserve dense tags for implicit-dependency cases.

Eddy-VL 1.9B: Structural Pruning and Layered Distillation for Edge-Deployable Multimodal Embedding

In this report, we introduce Eddy-VL 1.9B, a compressed multimodal embedding model built on Qwen3-VL-Embedding-2B for offline, edge-deployable vision-language retrieval. Eddy-VL targets air-gapped forensic and investigative settings where cloud APIs are unavailable and low latency is essential. Compression combines (i) probe-driven structural pruning that removes four redundant text-decoder layers (28 to 24) ranked by adjacent-layer linear CKA, and (ii) layered knowledge distillation with hole-covering teacher-student mappings, mid-layer attention-map 1-CKA, and final-layer MSE and cosine losses with Matryoshka dimensions {128, 256, 512, 1024, 2048}. The released model contains 1,926,188,032 parameters (3.85 GB bf16), representing approximately 9.5% fewer parameters than the 2.13B teacher model. Empirical evaluations on MMEB-V2 (78 tasks, VLM2Vec protocol) show that Eddy-VL achieves an overall score of 63.2 compared with 68.9 for the teacher, retaining 91.7% of the teacher's performance while recovering 6.4 of the 12.1 points lost through pruning alone (56.8). Compositional reasoning performance remains close to the teacher on SugarCrepe (86.1 vs. 86.4), MR2-Bench (24.5 vs. 24.7), and ARO (59.5 vs. 60.4), while Winoground group performance (6.8 vs. 8.5) remains the primary limitation. Depth pruning also reduces forward latency by approximately 10% (150.0 to 136.4 ms per image on NVIDIA DGX Spark using FlashAttention-2). We present the architecture, compression methodology, training procedures, and evaluation results, demonstrating the effectiveness of Eddy-VL for multimodal retrieval under constrained edge deployment. Model weights and inference code are publicly available on Hugging Face.

Urock-AI Urock
·
Jul 14

Forward Consistency Learning with Gated Context Aggregation for Video Anomaly Detection

As a crucial element of public security, video anomaly detection (VAD) aims to measure deviations from normal patterns for various events in real-time surveillance systems. However, most existing VAD methods rely on large-scale models to pursue extreme accuracy, limiting their feasibility on resource-limited edge devices. Moreover, mainstream prediction-based VAD detects anomalies using only single-frame future prediction errors, overlooking the richer constraints from longer-term temporal forward information. In this paper, we introduce FoGA, a lightweight VAD model that performs Forward consistency learning with Gated context Aggregation, containing about 2M parameters and tailored for potential edge devices. Specifically, we propose a Unet-based method that performs feature extraction on consecutive frames to generate both immediate and forward predictions. Then, we introduce a gated context aggregation module into the skip connections to dynamically fuse encoder and decoder features at the same spatial scale. Finally, the model is jointly optimized with a novel forward consistency loss, and a hybrid anomaly measurement strategy is adopted to integrate errors from both immediate and forward frames for more accurate detection. Extensive experiments demonstrate the effectiveness of the proposed method, which substantially outperforms state-of-the-art competing methods, running up to 155 FPS. Hence, our FoGA achieves an excellent trade-off between performance and the efficiency metric.

  • 8 authors
·
Jan 25

EdgeRazor: A Lightweight Framework for Large Language Models via Mixed-Precision Quantization-Aware Distillation

Recent years have witnessed an increasing interest in deploying LLMs on resource-constrained devices, among which quantization has emerged as a promising lightweight technique that converts full-precision model weights and activations into lower-bit formats. Existing weight quantization approaches can be roughly divided into three categories: Post-Training Quantization (PTQ) that calibrates quantized parameters on a small dataset without retraining but suffers from severe performance degradation below 4-bit, Quantization-Aware Training (QAT) that searches low-bit parameters using surrogate gradients but demands substantial computational resources, and Quantization-Aware Distillation that integrates QAT with knowledge transfer from a full-precision teacher but manually selects features to distill and relies heavily on teacher-specific data. In this paper, we propose EdgeRazor, a lightweight framework for LLMs with mixed-precision and extremely low-bit weight quantization. The EdgeRazor framework contains three modules: Mixed-Precision Quantization-Aware Distillation for the fine-grained control of precision, Adaptive Feature Distillation that derives an n-bit student from its 16-bit teacher, and Entropy-Aware KL Divergence on both human-annotated and distilled datasets, whose forward-reverse balance is determined solely by the teacher's output distribution. Empirical investigations of EdgeRazor are conducted on base, instruction-tuned, and multimodal LLMs. Notably, EdgeRazor with 1.88-bit surpasses all contenders with the 3-bit precision, especially outperforms the leading 2-bit PTQ methods by 11.3 points, within a 4-10times lower training budget than the leading QAT approach. EdgeRazor delivers higher compression ratios at all bit width; the 1.58-bit Qwen3-0.6B reduces storage from 1.41 GB to 0.28 GB while accelerating decoding by 15.1times relative to the 16-bit baseline.

Towards Robust and Efficient Cloud-Edge Elastic Model Adaptation via Selective Entropy Distillation

The conventional deep learning paradigm often involves training a deep model on a server and then deploying the model or its distilled ones to resource-limited edge devices. Usually, the models shall remain fixed once deployed (at least for some period) due to the potential high cost of model adaptation for both the server and edge sides. However, in many real-world scenarios, the test environments may change dynamically (known as distribution shifts), which often results in degraded performance. Thus, one has to adapt the edge models promptly to attain promising performance. Moreover, with the increasing data collected at the edge, this paradigm also fails to further adapt the cloud model for better performance. To address these, we encounter two primary challenges: 1) the edge model has limited computation power and may only support forward propagation; 2) the data transmission budget between cloud and edge devices is limited in latency-sensitive scenarios. In this paper, we establish a Cloud-Edge Elastic Model Adaptation (CEMA) paradigm in which the edge models only need to perform forward propagation and the edge models can be adapted online. In our CEMA, to reduce the communication burden, we devise two criteria to exclude unnecessary samples from uploading to the cloud, i.e., dynamic unreliable and low-informative sample exclusion. Based on the uploaded samples, we update and distribute the affine parameters of normalization layers by distilling from the stronger foundation model to the edge model with a sample replay strategy. Extensive experimental results on ImageNet-C and ImageNet-R verify the effectiveness of our CEMA.

  • 6 authors
·
Feb 27, 2024

ZeroQuant-FP: A Leap Forward in LLMs Post-Training W4A8 Quantization Using Floating-Point Formats

In the complex domain of large language models (LLMs), striking a balance between computational efficiency and maintaining model quality is a formidable challenge. Navigating the inherent limitations of uniform quantization, particularly when dealing with outliers, and motivated by the launch of NVIDIA's H100 hardware, this study delves into the viability of floating-point (FP) quantization, particularly focusing on FP8 and FP4, as a potential solution. Our comprehensive investigation reveals that for LLMs, FP8 activation consistently outshines its integer (INT8) equivalent, with the performance edge becoming more noticeable in models possessing parameters beyond one billion. For weight quantization, our findings indicate that FP4 exhibits comparable, if not superior, performance to INT4, simplifying deployment on FP-supported hardware like H100. To mitigate the overhead from precision alignment caused by the disparity between weights and activations, we propose two scaling constraints for weight quantization that negligibly impact the performance compared to the standard W4A8 model. We additionally enhance our quantization methods by integrating the Low Rank Compensation (LoRC) strategy, yielding improvements especially in smaller models. The results of our investigation emphasize the immense potential of FP quantization for LLMs, paving the way for high-efficiency deployment in resource-limited settings.

  • 3 authors
·
Jul 19, 2023

Learning with Local Gradients at the Edge

To enable learning on edge devices with fast convergence and low memory, we present a novel backpropagation-free optimization algorithm dubbed Target Projection Stochastic Gradient Descent (tpSGD). tpSGD generalizes direct random target projection to work with arbitrary loss functions and extends target projection for training recurrent neural networks (RNNs) in addition to feedforward networks. tpSGD uses layer-wise stochastic gradient descent (SGD) and local targets generated via random projections of the labels to train the network layer-by-layer with only forward passes. tpSGD doesn't require retaining gradients during optimization, greatly reducing memory allocation compared to SGD backpropagation (BP) methods that require multiple instances of the entire neural network weights, input/output, and intermediate results. Our method performs comparably to BP gradient-descent within 5% accuracy on relatively shallow networks of fully connected layers, convolutional layers, and recurrent layers. tpSGD also outperforms other state-of-the-art gradient-free algorithms in shallow models consisting of multi-layer perceptrons, convolutional neural networks (CNNs), and RNNs with competitive accuracy and less memory and time. We evaluate the performance of tpSGD in training deep neural networks (e.g. VGG) and extend the approach to multi-layer RNNs. These experiments highlight new research directions related to optimized layer-based adaptor training for domain-shift using tpSGD at the edge.

  • 4 authors
·
Aug 17, 2022

OpenMarket: A Synchronized Polymarket-Binance Dataset for High-Frequency Prediction-Market Research

OpenMarket began as an attempt to trade Polymarket's BTC 15-minute binary markets against Binance BTC/USDT order flow. The attempt did not produce a tradable edge: out-of-sample, a walk-forward logistic model over 43 microstructure features does not beat, and slightly underperforms, the probability already implied by Polymarket's own order book, and simulated trading nets -0.116 normalized payoff units per attempted trade under stated fee and slippage assumptions. We release the synchronized corpus and infrastructure that attempt produced and, to our knowledge, the first public millisecond-level Polymarket BTC / Binance BTC-USDT paired corpus with explicit pairing metadata. The frozen archive (tag v0.5.2) contains 727,098,247 deduplicated rows across 202 archival snapshots, with event data on 54 observed Polymarket days (57 Binance days) between 2026-02-12 and 2026-05-15, including 2,936,031 explicit lead-lag pairs, alongside a reproducible Rust pipeline for collection, millisecond pairing, Parquet export, and walk-forward calibration. Initial analyses establish Polymarket stylized facts (one-tick top-of-book spreads) and characterize cross-venue timing: an apparent 16 ms median lag on venue source clocks, with relative clock drift bounded to at most 6 ms over the archive but a remaining single-vantage constant-offset ambiguity of approximately plus or minus 99 ms. A synchronization-free event study, measured only on the collector clock, independently shows that Polymarket quotes respond to large Binance moves after a median 347 ms. We position this work as a data-and-methods release whose central empirical result is a null out-of-sample forecasting result.

  • 1 authors
·
Jul 27

Transforming Image Super-Resolution: A ConvFormer-based Efficient Approach

Recent progress in single-image super-resolution (SISR) has achieved remarkable performance, yet the computational costs of these methods remain a challenge for deployment on resource-constrained devices. Especially for transformer-based methods, the self-attention mechanism in such models brings great breakthroughs while incurring substantial computational costs. To tackle this issue, we introduce the Convolutional Transformer layer (ConvFormer) and the ConvFormer-based Super-Resolution network (CFSR), which offer an effective and efficient solution for lightweight image super-resolution tasks. In detail, CFSR leverages the large kernel convolution as the feature mixer to replace the self-attention module, efficiently modeling long-range dependencies and extensive receptive fields with a slight computational cost. Furthermore, we propose an edge-preserving feed-forward network, simplified as EFN, to obtain local feature aggregation and simultaneously preserve more high-frequency information. Extensive experiments demonstrate that CFSR can achieve an advanced trade-off between computational cost and performance when compared to existing lightweight SR methods. Compared to state-of-the-art methods, e.g. ShuffleMixer, the proposed CFSR achieves 0.39 dB gains on Urban100 dataset for x2 SR task while containing 26% and 31% fewer parameters and FLOPs, respectively. Code and pre-trained models are available at https://github.com/Aitical/CFSR.

  • 4 authors
·
Jan 10, 2024

Operational Memory Architecture for Kubernetes: Evidence Horizon Taxonomy and Extended Causal Pattern Preservation

Kubernetes clusters generate rich operational events during pod lifecycle transitions, yet the platform's native event retention model systematically discards the most diagnostically valuable context through multiple evidence destruction mechanisms operating on deterministic schedules. We formalize these mechanisms as an evidence horizon taxonomy: five distinct boundaries after which specific categories of diagnostic context become permanently unrecoverable from the Kubernetes API. H1(LastTerminationState rotation, ~90s) destroys container failure forensics; H2 (scheduler event pruning, 1hr/1000-event cluster limit) destroys placement rationale; H3 (ephemeral container exit, immediate) destroys debug session context; H4 (kubelet reconciliation gap) destroys in-memory operational state; and H5 (scrape-interval blind spot) renders sub-interval pod lifetimes invisible to poll-based observability tools. This paper extends the Operational Memory Architecture (OMA) to address the full evidence horizon taxonomy. Two new causal patterns are defined: P004 (Scheduler Decision Provenance) captures FailedScheduling predicate failures before kube-apiserver TTL pruning and demonstrates the first cross-horizon causal chain linking scheduler evidence to downstream OOMKill failures. Two new Go watchers (EventWatcher, EphemeralWatcher) and two new storage tables (scheduler_events, ephemeral_exits) extend the original architecture. Validated on Minikube (3-node) and AKS 1.32.10. The original 30-run statistical latency analysis (242 edges, intra-cycle mean 0.702ms) and stress evaluation (2.86 events/sec at 20 pods, 8.8MB RAM) are carried forward and augmented with H2, H3, and H5 results.

  • 1 authors
·
May 21

Selective Attention System (SAS): Device-Addressed Speech Detection for Real-Time On-Device Voice AI

We study device-addressed speech detection under pre-ASR edge deployment constraints, where systems must decide whether to forward audio before transcription under strict latency and compute limits. We show that, in multi-speaker environments with temporally ambiguous utterances, this task is more effectively modelled as a sequential routing problem over interaction history than as an utterance-local classification task. We formalize this as Sequential Device-Addressed Routing (SDAR) and present the Selective Attention System (SAS), an on-device implementation that instantiates this formulation. On a held-out 60-hour multi-speaker English test set, the primary audio-only configuration achieves F1=0.86 (precision=0.89, recall=0.83); with an optional camera, audio+video fusion raises F1 to 0.95 (precision=0.97, recall=0.93). Removing causal interaction history (Stage~3) reduced F1 from 0.95 to 0.57+/-0.03 in the audio+video configuration under our evaluation protocol. Among the tested components, this was the largest observed ablation effect, indicating that short-horizon interaction history carries substantial decision-relevant information in the evaluated setting. SAS runs fully on-device on ARM Cortex-A class hardware (<150 ms latency, <20 MB footprint). All results are from internal evaluation on a proprietary dataset evaluated primarily in English; a 5-hour evaluation subset may be shared for independent verification (Section 8.8).

  • 4 authors
·
Apr 8

PanGu-Draw: Advancing Resource-Efficient Text-to-Image Synthesis with Time-Decoupled Training and Reusable Coop-Diffusion

Current large-scale diffusion models represent a giant leap forward in conditional image synthesis, capable of interpreting diverse cues like text, human poses, and edges. However, their reliance on substantial computational resources and extensive data collection remains a bottleneck. On the other hand, the integration of existing diffusion models, each specialized for different controls and operating in unique latent spaces, poses a challenge due to incompatible image resolutions and latent space embedding structures, hindering their joint use. Addressing these constraints, we present "PanGu-Draw", a novel latent diffusion model designed for resource-efficient text-to-image synthesis that adeptly accommodates multiple control signals. We first propose a resource-efficient Time-Decoupling Training Strategy, which splits the monolithic text-to-image model into structure and texture generators. Each generator is trained using a regimen that maximizes data utilization and computational efficiency, cutting data preparation by 48% and reducing training resources by 51%. Secondly, we introduce "Coop-Diffusion", an algorithm that enables the cooperative use of various pre-trained diffusion models with different latent spaces and predefined resolutions within a unified denoising process. This allows for multi-control image synthesis at arbitrary resolutions without the necessity for additional data or retraining. Empirical validations of Pangu-Draw show its exceptional prowess in text-to-image and multi-control image generation, suggesting a promising direction for future model training efficiencies and generation versatility. The largest 5B T2I PanGu-Draw model is released on the Ascend platform. Project page: https://pangu-draw.github.io

  • 10 authors
·
Dec 27, 2023 1

ElasticZO: A Memory-Efficient On-Device Learning with Combined Zeroth- and First-Order Optimization

Zeroth-order (ZO) optimization is being recognized as a simple yet powerful alternative to standard backpropagation (BP)-based training. Notably, ZO optimization allows for training with only forward passes and (almost) the same memory as inference, making it well-suited for edge devices with limited computing and memory resources. In this paper, we propose ZO-based on-device learning (ODL) methods for full-precision and 8-bit quantized deep neural networks (DNNs), namely ElasticZO and ElasticZO-INT8. ElasticZO lies in the middle between pure ZO- and pure BP-based approaches, and is based on the idea to employ BP for the last few layers and ZO for the remaining layers. ElasticZO-INT8 achieves integer arithmetic-only ZO-based training for the first time, by incorporating a novel method for computing quantized ZO gradients from integer cross-entropy loss values. Experimental results on the classification datasets show that ElasticZO effectively addresses the slow convergence of vanilla ZO and shrinks the accuracy gap to BP-based training. Compared to vanilla ZO, ElasticZO achieves 5.2-9.5% higher accuracy with only 0.072-1.7% memory overhead, and can handle fine-tuning tasks as well as full training. ElasticZO-INT8 further reduces the memory usage and training time by 1.46-1.60x and 1.38-1.42x without compromising the accuracy. These results demonstrate a better tradeoff between accuracy and training cost compared to pure ZO- and BP-based approaches, and also highlight the potential of ZO optimization in on-device learning.

  • 2 authors
·
Jan 8, 2025

Probabilistic Hyper-Graphs using Multiple Randomly Masked Autoencoders for Semi-supervised Multi-modal Multi-task Learning

The computer vision domain has greatly benefited from an abundance of data across many modalities to improve on various visual tasks. Recently, there has been a lot of focus on self-supervised pre-training methods through Masked Autoencoders (MAE) he2022masked,bachmann2022multimae, usually used as a first step before optimizing for a downstream task, such as classification or regression. This is very useful as it doesn't require any manually labeled data. In this work, we introduce Probabilistic Hyper-Graphs using Masked Autoencoders (PHG-MAE): a novel model that unifies the classical work on neural graphs leordeanu2021semi with the modern approach of masked autoencoders under a common theoretical framework. Through random masking of entire modalities, not just patches, the model samples from the distribution of hyper-edges on each forward pass. Additionally, the model adapts the standard MAE algorithm by combining pre-training and fine-tuning into a single training loop. Moreover, our approach enables the creation of inference-time ensembles which, through aggregation, boost the final prediction performance and consistency. Lastly, we show that we can apply knowledge distillation on top of the ensembles with little loss in performance, even with models that have fewer than 1M parameters. While our work mostly focuses on outdoor UAV scenes that contain multiple world interpretations and modalities, the same steps can be followed in other similar domains, such as autonomous driving or indoor robotics. In order to streamline the process of integrating external pre-trained experts for computer vision multi-modal multi-task learning (MTL) scenarios, we developed a data-pipeline software. Using this tool, we have created and released a fully-automated extension of the Dronescapes dataset. All the technical details, code and reproduction steps are publicly released.

  • 2 authors
·
Oct 11, 2025

Can Classic GNNs Be Strong Baselines for Graph-level Tasks? Simple Architectures Meet Excellence

Message-passing Graph Neural Networks (GNNs) are often criticized for their limited expressiveness, issues like over-smoothing and over-squashing, and challenges in capturing long-range dependencies. Conversely, Graph Transformers (GTs) are regarded as superior due to their employment of global attention mechanisms, which potentially mitigate these challenges. Literature frequently suggests that GTs outperform GNNs in graph-level tasks, especially for graph classification and regression on small molecular graphs. In this study, we explore the untapped potential of GNNs through an enhanced framework, GNN+, which integrates six widely used techniques: edge feature integration, normalization, dropout, residual connections, feed-forward networks, and positional encoding, to effectively tackle graph-level tasks. We conduct a systematic re-evaluation of three classic GNNs (GCN, GIN, and GatedGCN) enhanced by the GNN+ framework across 14 well-known graph-level datasets. Our results reveal that, contrary to prevailing beliefs, these classic GNNs consistently match or surpass the performance of GTs, securing top-three rankings across all datasets and achieving first place in eight. Furthermore, they demonstrate greater efficiency, running several times faster than GTs on many datasets. This highlights the potential of simple GNN architectures, challenging the notion that complex mechanisms in GTs are essential for superior graph-level performance. Our source code is available at https://github.com/LUOyk1999/GNNPlus.

  • 3 authors
·
Feb 13, 2025

WaveMix: A Resource-efficient Neural Network for Image Analysis

We propose WaveMix -- a novel neural architecture for computer vision that is resource-efficient yet generalizable and scalable. WaveMix networks achieve comparable or better accuracy than the state-of-the-art convolutional neural networks, vision transformers, and token mixers for several tasks, establishing new benchmarks for segmentation on Cityscapes; and for classification on Places-365, five EMNIST datasets, and iNAT-mini. Remarkably, WaveMix architectures require fewer parameters to achieve these benchmarks compared to the previous state-of-the-art. Moreover, when controlled for the number of parameters, WaveMix requires lesser GPU RAM, which translates to savings in time, cost, and energy. To achieve these gains we used multi-level two-dimensional discrete wavelet transform (2D-DWT) in WaveMix blocks, which has the following advantages: (1) It reorganizes spatial information based on three strong image priors -- scale-invariance, shift-invariance, and sparseness of edges, (2) in a lossless manner without adding parameters, (3) while also reducing the spatial sizes of feature maps, which reduces the memory and time required for forward and backward passes, and (4) expanding the receptive field faster than convolutions do. The whole architecture is a stack of self-similar and resolution-preserving WaveMix blocks, which allows architectural flexibility for various tasks and levels of resource availability. Our code and trained models are publicly available.

  • 4 authors
·
May 28, 2022

FlashSchNet: Fast and Accurate Coarse-Grained Neural Network Molecular Dynamics

Graph neural network (GNN) potentials such as SchNet improve the accuracy and transferability of molecular dynamics (MD) simulation by learning many-body interactions, but remain slower than classical force fields due to fragmented kernels and memory-bound pipelines that underutilize GPUs. We show that a missing principle is making GNN-MD IO-aware, carefully accounting for reads and writes between GPU high-bandwidth memory (HBM) and on-chip SRAM. We present FlashSchNet, an efficient and accurate IO-aware SchNet-style GNN-MD framework built on four techniques: (1) flash radial basis, which fuses pairwise distance computation, Gaussian basis expansion, and cosine envelope into a single tiled pass, computing each distance once and reusing it across all basis functions; (2) flash message passing, which fuses cutoff, neighbor gather, filter multiplication, and reduction to avoid materializing edge tensors in HBM; (3) flash aggregation, which reformulates scatter-add via CSR segment reduce, reducing atomic writes by a factor of feature dimension and enabling contention-free accumulation in both forward and backward passes; (4) channel-wise 16-bit quantization that exploits the low per-channel dynamic range in SchNet MLP weights to further improve throughput with negligible accuracy loss. On a single NVIDIA RTX PRO 6000, FlashSchNet achieves 1000 ns/day aggregate simulation throughput over 64 parallel replicas on coarse-grained (CG) protein containing 269 beads (6.5x faster than CGSchNet baseline with 80% reduction of peak memory), surpassing classical force fields (e.g. MARTINI) while retaining SchNet-level accuracy and transferability.

  • 5 authors
·
Feb 13