Yi Liu

Xuan Zhang, Limei Wang, Jacob Helwig et al. · cambridge, mit

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.

Keqiang Yan, Yi Liu, Yuchao Lin et al.

We consider representation learning on periodic graphs encoding crystal materials. Different from regular graphs, periodic graphs consist of a minimum unit cell repeating itself on a regular lattice in 3D space. How to effectively encode these periodic structures poses unique challenges not present in regular graph representation learning. In addition to being E(3) invariant, periodic graph representations need to be periodic invariant. That is, the learned representations should be invariant to shifts of cell boundaries as they are artificially imposed. Furthermore, the periodic repeating patterns need to be captured explicitly as lattices of different sizes and orientations may correspond to different materials. In this work, we propose a transformer architecture, known as Matformer, for periodic graph representation learning. Our Matformer is designed to be invariant to periodicity and can capture repeating patterns explicitly. In particular, Matformer encodes periodic patterns by efficient use of geometric distances between the same atoms in neighboring cells. Experimental results on multiple common benchmark datasets show that our Matformer outperforms baseline methods consistently. In addition, our results demonstrate the importance of periodic invariance and explicit repeating pattern encoding for crystal representation learning.

Siyang Wen, Wei Guo, Yi Liu et al.

Rotated object detection in aerial images is a meaningful yet challenging task as objects are densely arranged and have arbitrary orientations. The eight-parameter (coordinates of box vectors) methods in rotated object detection usually use ln-norm losses (L1 loss, L2 loss, and smooth L1 loss) as loss functions. As ln-norm losses are mainly based on non-scale-invariant Minkowski distance, using ln-norm losses will lead to inconsistency with the detection metric rotational Intersection-over-Union (IoU) and training instability. To address the problems, we use Mahalanobis distance to calculate loss between the predicted and the target box vertices' vectors, proposing a new loss function called Mahalanobis Distance Loss (MDL) for eight-parameter rotated object detection. As Mahalanobis distance is scale-invariant, MDL is more consistent with detection metric and more stable during training than ln-norm losses. To alleviate the problem of boundary discontinuity like all other eight-parameter methods, we further take the minimum loss value to make MDL continuous at boundary cases. We achieve state-of-art performance on DOTA-v1.0 with the proposed method MDL. Furthermore, compared to the experiment that uses smooth L1 loss, we find that MDL performs better in rotated object detection.

Kunran Xu, Huawei Zhang, Yishi Li et al.

Tiny machine learning (TinyML), executing AI workloads on resource and power strictly restricted systems, is an important and challenging topic. This brief firstly presents an extremely tiny backbone to construct high efficiency CNN models for various visual tasks. Then, a specially designed neural co-processor (NCP) is interconnected with MCU to build an ultra-low power TinyML system, which stores all features and weights on chip and completely removes both of latency and power consumption in off-chip memory access. Furthermore, an application specific instruction-set is further presented for realizing agile development and rapid deployment. Extensive experiments demonstrate that the proposed TinyML system based on our model, NCP and instruction set yields considerable accuracy and achieves a record ultra-low power of 160mW while implementing object detection and recognition at 30FPS. The demo video is available on \url{https://www.youtube.com/watch?v=mIZPxtJ-9EY}.

Bin Ren, Yawei Li, Nancy Mehta et al.

This paper provides a comprehensive review of the NTIRE 2024 challenge, focusing on efficient single-image super-resolution (ESR) solutions and their outcomes. The task of this challenge is to super-resolve an input image with a magnification factor of x4 based on pairs of low and corresponding high-resolution images. The primary objective is to develop networks that optimize various aspects such as runtime, parameters, and FLOPs, while still maintaining a peak signal-to-noise ratio (PSNR) of approximately 26.90 dB on the DIV2K_LSDIR_valid dataset and 26.99 dB on the DIV2K_LSDIR_test dataset. In addition, this challenge has 4 tracks including the main track (overall performance), sub-track 1 (runtime), sub-track 2 (FLOPs), and sub-track 3 (parameters). In the main track, all three metrics (ie runtime, FLOPs, and parameter count) were considered. The ranking of the main track is calculated based on a weighted sum-up of the scores of all other sub-tracks. In sub-track 1, the practical runtime performance of the submissions was evaluated, and the corresponding score was used to determine the ranking. In sub-track 2, the number of FLOPs was considered. The score calculated based on the corresponding FLOPs was used to determine the ranking. In sub-track 3, the number of parameters was considered. The score calculated based on the corresponding parameters was used to determine the ranking. RLFN is set as the baseline for efficiency measurement. The challenge had 262 registered participants, and 34 teams made valid submissions. They gauge the state-of-the-art in efficient single-image super-resolution. To facilitate the reproducibility of the challenge and enable other researchers to build upon these findings, the code and the pre-trained model of validated solutions are made publicly available at https://github.com/Amazingren/NTIRE2024_ESR/.

Changqing Xu, Yi Liu, Yintang Yang

Spiking neural networks (SNNs), as one of the brain-inspired models, has spatio-temporal information processing capability, low power feature, and high biological plausibility. The effective spatio-temporal feature makes it suitable for event streams classification. However, neuromorphic datasets, such as N-MNIST, CIFAR10-DVS, DVS128-gesture, need to aggregate individual events into frames with a new higher temporal resolution for event stream classification, which causes high training and inference latency. In this work, we proposed a spatio-temporal compression method to aggregate individual events into a few time steps of synaptic current to reduce the training and inference latency. To keep the accuracy of SNNs under high compression ratios, we also proposed a synaptic convolutional block to balance the dramatic change between adjacent time steps. And multi-threshold Leaky Integrate-and-Fire (LIF) with learnable membrane time constant is introduced to increase its information processing capability. We evaluate the proposed method for event streams classification tasks on neuromorphic N-MNIST, CIFAR10-DVS, DVS128 gesture datasets. The experiment results show that our proposed method outperforms the state-of-the-art accuracy on nearly all datasets, using fewer time steps.

Yang Liu, Xichou Zhu, Zhou Shen et al.

The recent advances in large language models (LLMs) have significantly expanded their applications across various fields such as language generation, summarization, and complex question answering. However, their application to privacy compliance and technical privacy reviews remains under-explored, raising critical concerns about their ability to adhere to global privacy standards and protect sensitive user data. This paper seeks to address this gap by providing a comprehensive case study evaluating LLMs' performance in privacy-related tasks such as privacy information extraction (PIE), legal and regulatory key point detection (KPD), and question answering (QA) with respect to privacy policies and data protection regulations. We introduce a Privacy Technical Review (PTR) framework, highlighting its role in mitigating privacy risks during the software development life-cycle. Through an empirical assessment, we investigate the capacity of several prominent LLMs, including BERT, GPT-3.5, GPT-4, and custom models, in executing privacy compliance checks and technical privacy reviews. Our experiments benchmark the models across multiple dimensions, focusing on their precision, recall, and F1-scores in extracting privacy-sensitive information and detecting key regulatory compliance points. While LLMs show promise in automating privacy reviews and identifying regulatory discrepancies, significant gaps persist in their ability to fully comply with evolving legal standards. We provide actionable recommendations for enhancing LLMs' capabilities in privacy compliance, emphasizing the need for robust model improvements and better integration with legal and regulatory requirements. This study underscores the growing importance of developing privacy-aware LLMs that can both support businesses in compliance efforts and safeguard user privacy rights.

Zhengyuan Shi, Hongyang Pan, Sadaf Khan et al.

Circuit representation learning aims to obtain neural representations of circuit elements and has emerged as a promising research direction that can be applied to various EDA and logic reasoning tasks. Existing solutions, such as DeepGate, have the potential to embed both circuit structural information and functional behavior. However, their capabilities are limited due to weak supervision or flawed model design, resulting in unsatisfactory performance in downstream tasks. In this paper, we introduce DeepGate2, a novel functionality-aware learning framework that significantly improves upon the original DeepGate solution in terms of both learning effectiveness and efficiency. Our approach involves using pairwise truth table differences between sampled logic gates as training supervision, along with a well-designed and scalable loss function that explicitly considers circuit functionality. Additionally, we consider inherent circuit characteristics and design an efficient one-round graph neural network (GNN), resulting in an order of magnitude faster learning speed than the original DeepGate solution. Experimental results demonstrate significant improvements in two practical downstream tasks: logic synthesis and Boolean satisfiability solving. The code is available at https://github.com/cure-lab/DeepGate2

Bin Ren, Hang Guo, Lei Sun et al.

This paper presents a comprehensive review of the NTIRE 2025 Challenge on Single-Image Efficient Super-Resolution (ESR). The challenge aimed to advance the development of deep models that optimize key computational metrics, i.e., runtime, parameters, and FLOPs, while achieving a PSNR of at least 26.90 dB on the $\operatorname{DIV2K\_LSDIR\_valid}$ dataset and 26.99 dB on the $\operatorname{DIV2K\_LSDIR\_test}$ dataset. A robust participation saw \textbf{244} registered entrants, with \textbf{43} teams submitting valid entries. This report meticulously analyzes these methods and results, emphasizing groundbreaking advancements in state-of-the-art single-image ESR techniques. The analysis highlights innovative approaches and establishes benchmarks for future research in the field.

Yi Liu, Chenhao Sun, Hao Ye et al.

Remote sensing image change detection (CD) is essential for analyzing land surface changes over time, with a significant challenge being the differentiation of actual changes from complex scenes while filtering out pseudo-changes. A primary contributor to this challenge is the intra-class dynamic changes due to phenological characteristics in natural areas. To overcome this, we introduce the InPhea model, which integrates phenological features into a remote sensing image CD framework. The model features a detector with a differential attention module for improved feature representation of change information, coupled with high-resolution feature extraction and spatial pyramid blocks to enhance performance. Additionally, a constrainer with four constraint modules and a multi-stage contrastive learning approach is employed to aid in the model's understanding of phenological characteristics. Experiments on the HRSCD, SECD, and PSCD-Wuhan datasets reveal that InPhea outperforms other models, confirming its effectiveness in addressing phenological pseudo-changes and its overall model superiority.

Qining Zhang, Tanner Fiez, Yi Liu et al.

Standard A/B tests in online experiments face statistical power challenges when testing multiple candidates simultaneously, while adaptive experimental designs (AED) alone fall short in inferring experiment statistics such as the average treatment effect, especially with many metrics (e.g., revenue, safety) and heterogeneous variances. This paper proposes a fixed-budget multi-metric AED framework with a two-phase structure: an adaptive exploration phase to identify the best treatment, and a validation phase with an A/B test to verify the treatment's quality and infer statistics. We propose SHRVar, which generalizes sequential halving (SH) (Karnin et al., 2013) with a novel relative-variance-based sampling and an elimination strategy built on reward z-values. It achieves a provable error probability that decreases exponentially, where the exponent generalizes the complexity measure for SH (Karnin et al., 2013) and SHVar (Lalitha et al., 2023) with homogeneous and heterogeneous variances, respectively. Numerical experiments verify our analysis and demonstrate the superior performance of this new framework.

Jingxiang Qu, Wenhan Gao, Jiaxing Zhang et al.

3D Geometric Graph Neural Networks (GNNs) have emerged as transformative tools for modeling molecular data. Despite their predictive power, these models often suffer from limited interpretability, raising concerns for scientific applications that require reliable and transparent insights. While existing methods have primarily focused on explaining molecular substructures in 2D GNNs, the transition to 3D GNNs introduces unique challenges, such as handling the implicit dense edge structures created by a cut-off radius. To tackle this, we introduce a novel explanation method specifically designed for 3D GNNs, which localizes the explanation to the immediate neighborhood of each node within the 3D space. Each node is assigned an radius of influence, defining the localized region within which message passing captures spatial and structural interactions crucial for the model's predictions. This method leverages the spatial and geometric characteristics inherent in 3D graphs. By constraining the subgraph to a localized radius of influence, the approach not only enhances interpretability but also aligns with the physical and structural dependencies typical of 3D graph applications, such as molecular learning.

Changqing Xu, Yi Liu, Yintang Yang

Spiking neural networks (SNNs) can utilize spatio-temporal information and have a nature of energy efficiency which is a good alternative to deep neural networks(DNNs). The event-driven information processing makes SNNs can reduce the expensive computation of DNNs and save a lot of energy consumption. However, high training and inference latency is a limitation of the development of deeper SNNs. SNNs usually need tens or even hundreds of time steps during the training and inference process which causes not only the increase of latency but also the waste of energy consumption. To overcome this problem, we proposed a novel training method based on backpropagation (BP) for ultra-low latency(1-2 time steps) SNN with multi-threshold. In order to increase the information capacity of each spike, we introduce the multi-threshold Leaky Integrate and Fired (LIF) model. In our proposed training method, we proposed three approximated derivative for spike activity to solve the problem of the non-differentiable issue which cause difficulties for direct training SNNs based on BP. The experimental results show that our proposed method achieves an average accuracy of 99.56%, 93.08%, and 87.90% on MNIST, FashionMNIST, and CIFAR10, respectively with only 2 time steps. For the CIFAR10 dataset, our proposed method achieve 1.12% accuracy improvement over the previously reported direct trained SNNs with fewer time steps.