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Jan 7

A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation

In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capture atomic vibrations, reflecting thermal and structural properties, but traditional computation is often expensive. This paper introduces CartNet, a novel graph neural network (GNN) for efficiently predicting crystal properties by encoding atomic geometry into Cartesian coordinates alongside the crystal temperature. CartNet integrates a neighbour equalization technique to emphasize covalent and contact interactions, and a Cholesky-based head to ensure valid ADP predictions. We also propose a rotational SO(3) data augmentation strategy during training to handle unseen orientations. An ADP dataset with over 200,000 experimental crystal structures from the Cambridge Structural Database (CSD) was curated to validate the approach. CartNet significantly reduces computational costs and outperforms existing methods in ADP prediction by 10.87%, while delivering a 34.77% improvement over theoretical approaches. We further evaluated CartNet on other datasets covering formation energy, band gap, total energy, energy above the convex hull, bulk moduli, and shear moduli, achieving 7.71% better results on the Jarvis Dataset and 13.16% on the Materials Project Dataset. These gains establish CartNet as a state-of-the-art solution for diverse crystal property predictions. Project website and online demo: https://www.ee.ub.edu/cartnet

  • 7 authors
·
Jan 30, 2025

IGEV++: Iterative Multi-range Geometry Encoding Volumes for Stereo Matching

Stereo matching is a core component in many computer vision and robotics systems. Despite significant advances over the last decade, handling matching ambiguities in ill-posed regions and large disparities remains an open challenge. In this paper, we propose a new deep network architecture, called IGEV++, for stereo matching. The proposed IGEV++ constructs Multi-range Geometry Encoding Volumes (MGEV), which encode coarse-grained geometry information for ill-posed regions and large disparities, while preserving fine-grained geometry information for details and small disparities. To construct MGEV, we introduce an adaptive patch matching module that efficiently and effectively computes matching costs for large disparity ranges and/or ill-posed regions. We further propose a selective geometry feature fusion module to adaptively fuse multi-range and multi-granularity geometry features in MGEV. Then, we input the fused geometry features into ConvGRUs to iteratively update the disparity map. MGEV allows to efficiently handle large disparities and ill-posed regions, such as occlusions and textureless regions, and enjoys rapid convergence during iterations. Our IGEV++ achieves the best performance on the Scene Flow test set across all disparity ranges, up to 768px. Our IGEV++ also achieves state-of-the-art accuracy on the Middlebury, ETH3D, KITTI 2012, and 2015 benchmarks. Specifically, IGEV++ achieves a 3.23\% 2-pixel outlier rate (Bad 2.0) on the large disparity benchmark, Middlebury, representing error reductions of 31.9\% and 54.8\% compared to RAFT-Stereo and GMStereo, respectively. We also present a real-time version of IGEV++ that achieves the best performance among all published real-time methods on the KITTI benchmarks. The code is publicly available at https://github.com/gangweix/IGEV and https://github.com/gangweix/IGEV-plusplus.

  • 6 authors
·
Sep 1, 2024

Bullion: A Column Store for Machine Learning

The past two decades have witnessed significant success in applying columnar storage to data warehousing and analytics. However, the rapid growth of machine learning poses new challenges. This paper presents Bullion, a columnar storage system tailored for machine learning workloads. Bullion addresses the complexities of data compliance, optimizes the encoding of long sequence sparse features, efficiently manages wide-table projections, introduces feature quantization in storage, enables quality-aware sequential reads for multimodal training data, and provides a comprehensive cascading encoding framework that unifies diverse encoding schemes through modular, composable interfaces. By aligning with the evolving requirements of ML applications, Bullion facilitates the application of columnar storage and processing to modern application scenarios such as those within advertising, recommendation systems, and Generative AI. Preliminary experimental results and theoretical analysis demonstrate Bullion's improved ability to deliver strong performance in the face of the unique demands of machine learning workloads compared to existing columnar storage solutions. Bullion significantly reduces I/O costs for deletion compliance, achieves substantial storage savings with its optimized encoding scheme for sparse features, and improves metadata parsing speed for wide-table projections. These advancements enable Bullion to become an important component in the future of machine learning infrastructure, enabling organizations to efficiently manage and process the massive volumes of data required for training and inference in modern AI applications.

  • 4 authors
·
Apr 13, 2024

Lossless Compression with Probabilistic Circuits

Despite extensive progress on image generation, common deep generative model architectures are not easily applied to lossless compression. For example, VAEs suffer from a compression cost overhead due to their latent variables. This overhead can only be partially eliminated with elaborate schemes such as bits-back coding, often resulting in poor single-sample compression rates. To overcome such problems, we establish a new class of tractable lossless compression models that permit efficient encoding and decoding: Probabilistic Circuits (PCs). These are a class of neural networks involving |p| computational units that support efficient marginalization over arbitrary subsets of the D feature dimensions, enabling efficient arithmetic coding. We derive efficient encoding and decoding schemes that both have time complexity O (log(D) cdot |p|), where a naive scheme would have linear costs in D and |p|, making the approach highly scalable. Empirically, our PC-based (de)compression algorithm runs 5-40 times faster than neural compression algorithms that achieve similar bitrates. By scaling up the traditional PC structure learning pipeline, we achieve state-of-the-art results on image datasets such as MNIST. Furthermore, PCs can be naturally integrated with existing neural compression algorithms to improve the performance of these base models on natural image datasets. Our results highlight the potential impact that non-standard learning architectures may have on neural data compression.

  • 3 authors
·
Nov 22, 2021

FEDZIP: A Compression Framework for Communication-Efficient Federated Learning

Federated Learning marks a turning point in the implementation of decentralized machine learning (especially deep learning) for wireless devices by protecting users' privacy and safeguarding raw data from third-party access. It assigns the learning process independently to each client. First, clients locally train a machine learning model based on local data. Next, clients transfer local updates of model weights and biases (training data) to a server. Then, the server aggregates updates (received from clients) to create a global learning model. However, the continuous transfer between clients and the server increases communication costs and is inefficient from a resource utilization perspective due to the large number of parameters (weights and biases) used by deep learning models. The cost of communication becomes a greater concern when the number of contributing clients and communication rounds increases. In this work, we propose a novel framework, FedZip, that significantly decreases the size of updates while transferring weights from the deep learning model between clients and their servers. FedZip implements Top-z sparsification, uses quantization with clustering, and implements compression with three different encoding methods. FedZip outperforms state-of-the-art compression frameworks and reaches compression rates up to 1085x, and preserves up to 99% of bandwidth and 99% of energy for clients during communication.

  • 6 authors
·
Feb 2, 2021

Hierarchical Patch Compression for ColPali: Efficient Multi-Vector Document Retrieval with Dynamic Pruning and Quantization

Multi-vector document retrieval systems, such as ColPali, excel in fine-grained matching for complex queries but incur significant storage and computational costs due to their reliance on high-dimensional patch embeddings and late-interaction scoring. To address these challenges, we propose HPC-ColPali, a Hierarchical Patch Compression framework that enhances the efficiency of ColPali while preserving its retrieval accuracy. Our approach integrates three innovative techniques: (1) K-Means quantization, which compresses patch embeddings into 1-byte centroid indices, achieving up to 32times storage reduction; (2) attention-guided dynamic pruning, utilizing Vision-Language Model attention weights to retain only the top-p% most salient patches, reducing late-interaction computation by up to 60\% with less than 2\% nDCG@10 loss; and (3) optional binary encoding of centroid indices into b-bit strings (b=lceillog_2 Krceil), enabling rapid Hamming distance-based similarity search for resource-constrained environments. Evaluated on the ViDoRe and SEC-Filings datasets, HPC-ColPali achieves 30--50\% lower query latency under HNSW indexing while maintaining high retrieval precision. When integrated into a Retrieval-Augmented Generation pipeline for legal summarization, it reduces hallucination rates by 30\% and halves end-to-end latency. These advancements establish HPC-ColPali as a scalable and efficient solution for multi-vector document retrieval across diverse applications. Code is available at https://github.com/DngBack/HPC-ColPali.

  • 1 authors
·
Jun 19, 2025

Broken-Token: Filtering Obfuscated Prompts by Counting Characters-Per-Token

Large Language Models (LLMs) are susceptible to jailbreak attacks where malicious prompts are disguised using ciphers and character-level encodings to bypass safety guardrails. While these guardrails often fail to interpret the encoded content, the underlying models can still process the harmful instructions. We introduce CPT-Filtering, a novel, model-agnostic with negligible-costs and near-perfect accuracy guardrail technique that aims to mitigate these attacks by leveraging the intrinsic behavior of Byte-Pair Encoding (BPE) tokenizers. Our method is based on the principle that tokenizers, trained on natural language, represent out-of-distribution text, such as ciphers, using a significantly higher number of shorter tokens. Our technique uses a simple yet powerful artifact of using language models: the average number of Characters Per Token (CPT) in the text. This approach is motivated by the high compute cost of modern methods - relying on added modules such as dedicated LLMs or perplexity models. We validate our approach across a large dataset of over 100,000 prompts, testing numerous encoding schemes with several popular tokenizers. Our experiments demonstrate that a simple CPT threshold robustly identifies encoded text with high accuracy, even for very short inputs. CPT-Filtering provides a practical defense layer that can be immediately deployed for real-time text filtering and offline data curation.

  • 2 authors
·
Oct 30, 2025