Yanjing Li

Yanjing Li, Sheng Xu, Baochang Zhang et al.

The large pre-trained vision transformers (ViTs) have demonstrated remarkable performance on various visual tasks, but suffer from expensive computational and memory cost problems when deployed on resource-constrained devices. Among the powerful compression approaches, quantization extremely reduces the computation and memory consumption by low-bit parameters and bit-wise operations. However, low-bit ViTs remain largely unexplored and usually suffer from a significant performance drop compared with the real-valued counterparts. In this work, through extensive empirical analysis, we first identify the bottleneck for severe performance drop comes from the information distortion of the low-bit quantized self-attention map. We then develop an information rectification module (IRM) and a distribution guided distillation (DGD) scheme for fully quantized vision transformers (Q-ViT) to effectively eliminate such distortion, leading to a fully quantized ViTs. We evaluate our methods on popular DeiT and Swin backbones. Extensive experimental results show that our method achieves a much better performance than the prior arts. For example, our Q-ViT can theoretically accelerates the ViT-S by 6.14x and achieves about 80.9% Top-1 accuracy, even surpassing the full-precision counterpart by 1.0% on ImageNet dataset. Our codes and models are attached on https://github.com/YanjingLi0202/Q-ViT

Sheng Xu, Yanjing Li, Teli Ma et al.

Binary neural networks (BNNs) have received ever-increasing popularity for their great capability of reducing storage burden as well as quickening inference time. However, there is a severe performance drop compared with real-valued networks, due to its intrinsic frequent weight oscillation during training. In this paper, we introduce a Resilient Binary Neural Network (ReBNN) to mitigate the frequent oscillation for better BNNs' training. We identify that the weight oscillation mainly stems from the non-parametric scaling factor. To address this issue, we propose to parameterize the scaling factor and introduce a weighted reconstruction loss to build an adaptive training objective. For the first time, we show that the weight oscillation is controlled by the balanced parameter attached to the reconstruction loss, which provides a theoretical foundation to parameterize it in back propagation. Based on this, we learn our ReBNN by calculating the balanced parameter based on its maximum magnitude, which can effectively mitigate the weight oscillation with a resilient training process. Extensive experiments are conducted upon various network models, such as ResNet and Faster-RCNN for computer vision, as well as BERT for natural language processing. The results demonstrate the overwhelming performance of our ReBNN over prior arts. For example, our ReBNN achieves 66.9% Top-1 accuracy with ResNet-18 backbone on the ImageNet dataset, surpassing existing state-of-the-arts by a significant margin. Our code is open-sourced at https://github.com/SteveTsui/ReBNN.

Sheng Xu, Yanjing Li, Bohan Zeng et al.

Knowledge distillation (KD) has been proven to be useful for training compact object detection models. However, we observe that KD is often effective when the teacher model and student counterpart share similar proposal information. This explains why existing KD methods are less effective for 1-bit detectors, caused by a significant information discrepancy between the real-valued teacher and the 1-bit student. This paper presents an Information Discrepancy-aware strategy (IDa-Det) to distill 1-bit detectors that can effectively eliminate information discrepancies and significantly reduce the performance gap between a 1-bit detector and its real-valued counterpart. We formulate the distillation process as a bi-level optimization formulation. At the inner level, we select the representative proposals with maximum information discrepancy. We then introduce a novel entropy distillation loss to reduce the disparity based on the selected proposals. Extensive experiments demonstrate IDa-Det's superiority over state-of-the-art 1-bit detectors and KD methods on both PASCAL VOC and COCO datasets. IDa-Det achieves a 76.9% mAP for a 1-bit Faster-RCNN with ResNet-18 backbone. Our code is open-sourced on https://github.com/SteveTsui/IDa-Det.

Sheng Xu, Yanjing Li, Tiancheng Wang et al.

Binary Neural Networks (BNNs) show great promise for real-world embedded devices. As one of the critical steps to achieve a powerful BNN, the scale factor calculation plays an essential role in reducing the performance gap to their real-valued counterparts. However, existing BNNs neglect the intrinsic bilinear relationship of real-valued weights and scale factors, resulting in a sub-optimal model caused by an insufficient training process. To address this issue, Recurrent Bilinear Optimization is proposed to improve the learning process of BNNs (RBONNs) by associating the intrinsic bilinear variables in the back propagation process. Our work is the first attempt to optimize BNNs from the bilinear perspective. Specifically, we employ a recurrent optimization and Density-ReLU to sequentially backtrack the sparse real-valued weight filters, which will be sufficiently trained and reach their performance limits based on a controllable learning process. We obtain robust RBONNs, which show impressive performance over state-of-the-art BNNs on various models and datasets. Particularly, on the task of object detection, RBONNs have great generalization performance. Our code is open-sourced on https://github.com/SteveTsui/RBONN .

Sicheng Gao, Xuhui Liu, Bohan Zeng et al.

Image super-resolution (SR) has attracted increasing attention due to its wide applications. However, current SR methods generally suffer from over-smoothing and artifacts, and most work only with fixed magnifications. This paper introduces an Implicit Diffusion Model (IDM) for high-fidelity continuous image super-resolution. IDM integrates an implicit neural representation and a denoising diffusion model in a unified end-to-end framework, where the implicit neural representation is adopted in the decoding process to learn continuous-resolution representation. Furthermore, we design a scale-controllable conditioning mechanism that consists of a low-resolution (LR) conditioning network and a scaling factor. The scaling factor regulates the resolution and accordingly modulates the proportion of the LR information and generated features in the final output, which enables the model to accommodate the continuous-resolution requirement. Extensive experiments validate the effectiveness of our IDM and demonstrate its superior performance over prior arts.

Shengchao Liu, Weitao Du, Yanjing Li et al.

Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific communities, particularly in the domains of chemistry, biology, and material discovery. For these scientific problems, molecules serve as the fundamental building blocks, and machine learning has emerged as a highly effective and powerful tool for modeling their geometric structures. Nevertheless, due to the rapidly evolving process of the field and the knowledge gap between science (e.g., physics, chemistry, & biology) and machine learning communities, a benchmarking study on geometrical representation for such data has not been conducted. To address such an issue, in this paper, we first provide a unified view of the current symmetry-informed geometric methods, classifying them into three main categories: invariance, equivariance with spherical frame basis, and equivariance with vector frame basis. Then we propose a platform, coined Geom3D, which enables benchmarking the effectiveness of geometric strategies. Geom3D contains 16 advanced symmetry-informed geometric representation models and 14 geometric pretraining methods over 46 diverse datasets, including small molecules, proteins, and crystalline materials. We hope that Geom3D can, on the one hand, eliminate barriers for machine learning researchers interested in exploring scientific problems; and, on the other hand, provide valuable guidance for researchers in computational chemistry, structural biology, and materials science, aiding in the informed selection of representation techniques for specific applications.

Shengchao Liu, Yanjing Li, Zhuoxinran Li et al.

Current AI-assisted protein design mainly utilizes protein sequential and structural information. Meanwhile, there exists tremendous knowledge curated by humans in the text format describing proteins' high-level functionalities. Yet, whether the incorporation of such text data can help protein design tasks has not been explored. To bridge this gap, we propose ProteinDT, a multi-modal framework that leverages textual descriptions for protein design. ProteinDT consists of three subsequent steps: ProteinCLAP which aligns the representation of two modalities, a facilitator that generates the protein representation from the text modality, and a decoder that creates the protein sequences from the representation. To train ProteinDT, we construct a large dataset, SwissProtCLAP, with 441K text and protein pairs. We quantitatively verify the effectiveness of ProteinDT on three challenging tasks: (1) over 90% accuracy for text-guided protein generation; (2) best hit ratio on 12 zero-shot text-guided protein editing tasks; (3) superior performance on four out of six protein property prediction benchmarks.

Sheng Xu, Yanjing Li, Mingbao Lin et al.

The recent detection transformer (DETR) has advanced object detection, but its application on resource-constrained devices requires massive computation and memory resources. Quantization stands out as a solution by representing the network in low-bit parameters and operations. However, there is a significant performance drop when performing low-bit quantized DETR (Q-DETR) with existing quantization methods. We find that the bottlenecks of Q-DETR come from the query information distortion through our empirical analyses. This paper addresses this problem based on a distribution rectification distillation (DRD). We formulate our DRD as a bi-level optimization problem, which can be derived by generalizing the information bottleneck (IB) principle to the learning of Q-DETR. At the inner level, we conduct a distribution alignment for the queries to maximize the self-information entropy. At the upper level, we introduce a new foreground-aware query matching scheme to effectively transfer the teacher information to distillation-desired features to minimize the conditional information entropy. Extensive experimental results show that our method performs much better than prior arts. For example, the 4-bit Q-DETR can theoretically accelerate DETR with ResNet-50 backbone by 6.6x and achieve 39.4% AP, with only 2.6% performance gaps than its real-valued counterpart on the COCO dataset.

Yanjing Li, Sheng Xu, Mingbao Lin et al.

In this paper, we focus on developing knowledge distillation (KD) for compact 3D detectors. We observe that off-the-shelf KD methods manifest their efficacy only when the teacher model and student counterpart share similar intermediate feature representations. This might explain why they are less effective in building extreme-compact 3D detectors where significant representation disparity arises due primarily to the intrinsic sparsity and irregularity in 3D point clouds. This paper presents a novel representation disparity-aware distillation (RDD) method to address the representation disparity issue and reduce performance gap between compact students and over-parameterized teachers. This is accomplished by building our RDD from an innovative perspective of information bottleneck (IB), which can effectively minimize the disparity of proposal region pairs from student and teacher in features and logits. Extensive experiments are performed to demonstrate the superiority of our RDD over existing KD methods. For example, our RDD increases mAP of CP-Voxel-S to 57.1% on nuScenes dataset, which even surpasses teacher performance while taking up only 42% FLOPs.

Yanjing Li, Sheng Xu, Xianbin Cao et al.

Neural architecture search (NAS) proves to be among the effective approaches for many tasks by generating an application-adaptive neural architecture, which is still challenged by high computational cost and memory consumption. At the same time, 1-bit convolutional neural networks (CNNs) with binary weights and activations show their potential for resource-limited embedded devices. One natural approach is to use 1-bit CNNs to reduce the computation and memory cost of NAS by taking advantage of the strengths of each in a unified framework, while searching the 1-bit CNNs is more challenging due to the more complicated processes involved. In this paper, we introduce Discrepant Child-Parent Neural Architecture Search (DCP-NAS) to efficiently search 1-bit CNNs, based on a new framework of searching the 1-bit model (Child) under the supervision of a real-valued model (Parent). Particularly, we first utilize a Parent model to calculate a tangent direction, based on which the tangent propagation method is introduced to search the optimized 1-bit Child. We further observe a coupling relationship between the weights and architecture parameters existing in such differentiable frameworks. To address the issue, we propose a decoupled optimization method to search an optimized architecture. Extensive experiments demonstrate that our DCP-NAS achieves much better results than prior arts on both CIFAR-10 and ImageNet datasets. In particular, the backbones achieved by our DCP-NAS achieve strong generalization performance on person re-identification and object detection.

Huixin Sun, Yanjing Li, Linlin Yang et al.

Despite advances in generic object detection, there remains a performance gap in detecting small objects compared to normal-scale objects. We reveal that conventional object localization methods suffer from gradient instability in small objects due to sharper loss curvature, leading to a convergence challenge. To address the issue, we propose Uncertainty-Aware Gradient Stabilization (UGS), a framework that reformulates object localization as a classification task to stabilize gradients. UGS quantizes continuous labels into interval non-uniform discrete representations. Under a classification-based objective, the localization branch generates bounded and confidence-driven gradients, mitigating instability. Furthermore, UGS integrates an uncertainty minimization (UM) loss that reduces prediction variance and an uncertainty-guided refinement (UR) module that identifies and refines high-uncertainty regions via perturbations. Evaluated on four benchmarks, UGS consistently improves anchor-based, anchor-free, and leading small object detectors. Especially, UGS enhances DINO-5scale by 2.6 AP on VisDrone, surpassing previous state-of-the-art results.

Zhanghan Ni, Yanjing Li, Zeju Qiu et al.

Generative models have recently advanced $\textit{de novo}$ protein design by learning the statistical regularities of natural structures. However, current approaches face three key limitations: (1) Existing methods cannot jointly learn protein geometry and design tasks, where pretraining can be a solution; (2) Current pretraining methods mostly rely on local, non-rigid atomic representations for property prediction downstream tasks, limiting global geometric understanding for protein generation tasks; and (3) Existing approaches have yet to effectively model the rich dynamic and conformational information of protein structures. To overcome these issues, we introduce $\textbf{RigidSSL}$ ($\textit{Rigidity-Aware Self-Supervised Learning}$), a geometric pretraining framework that front-loads geometry learning prior to generative finetuning. Phase I (RigidSSL-Perturb) learns geometric priors from 432K structures from the AlphaFold Protein Structure Database with simulated perturbations. Phase II (RigidSSL-MD) refines these representations on 1.3K molecular dynamics trajectories to capture physically realistic transitions. Underpinning both phases is a bi-directional, rigidity-aware flow matching objective that jointly optimizes translational and rotational dynamics to maximize mutual information between conformations. Empirically, RigidSSL variants improve designability by up to 43\% while enhancing novelty and diversity in unconditional generation. Furthermore, RigidSSL-Perturb improves the success rate by 5.8\% in zero-shot motif scaffolding and RigidSSL-MD captures more biophysically realistic conformational ensembles in G protein-coupled receptor modeling. The code is available at: https://github.com/ZhanghanNi/RigidSSL.git.

Huixin Sun, Runqi Wang, Yanjing Li et al.

Large-scale pre-trained Vision-Language Models (VLMs) have gained prominence in various visual and multimodal tasks, yet the deployment of VLMs on downstream application platforms remains challenging due to their prohibitive requirements of training samples and computing resources. Fine-tuning and quantization of VLMs can substantially reduce the sample and computation costs, which are in urgent need. There are two prevailing paradigms in quantization, Quantization-Aware Training (QAT) can effectively quantize large-scale VLMs but incur a huge training cost, while low-bit Post-Training Quantization (PTQ) suffers from a notable performance drop. We propose a method that balances fine-tuning and quantization named ``Prompt for Quantization'' (P4Q), in which we design a lightweight architecture to leverage contrastive loss supervision to enhance the recognition performance of a PTQ model. Our method can effectively reduce the gap between image features and text features caused by low-bit quantization, based on learnable prompts to reorganize textual representations and a low-bit adapter to realign the distributions of image and text features. We also introduce a distillation loss based on cosine similarity predictions to distill the quantized model using a full-precision teacher. Extensive experimental results demonstrate that our P4Q method outperforms prior arts, even achieving comparable results to its full-precision counterparts. For instance, our 8-bit P4Q can theoretically compress the CLIP-ViT/B-32 by 4 $\times$ while achieving 66.94\% Top-1 accuracy, outperforming the learnable prompt fine-tuned full-precision model by 2.24\% with negligible additional parameters on the ImageNet dataset.

Cyrus Zhou, Pedro Savarese, Zack Hassman et al.

Ultra-low-precision inference can sharply reduce memory and latency but often degrades accuracy and relies on specialized hardware. We present SONIQ, a system-optimized, noise-injected quantization framework that learns per-channel mixed precision for both weights and activations while training under the same rules used at inference. By injecting hardware-calibrated quantization noise during training, SONIQ steers models toward the discrete arithmetic used at deployment -- without bespoke runtimes. Across CNNs and Transformers, SONIQ achieves up to 16x and 7x compression, respectively, while matching or exceeding full-precision accuracy. Measured end-to-end, SONIQ delivers up to 7.3x CPU speedup over strong INT8 baselines and up to 6.3x (vector units) / 2.8x (tensor cores) GPU speedup relative to FP16. A practical outcome is that two per-channel precision levels -- one in the 1--4-bit range and one in the 4--8-bit range -- suffice in practice; at inference, each channel selects one of the two, keeping kernels simple and fast. To our knowledge, SONIQ is the first framework to reach or surpass full-precision accuracy under ultra-low (1--4 bits per parameter) regimes while remaining deployable on commodity hardware, narrowing the gap between quantization theory and practical, high-throughput inference.

Zhiming Wang, Mingze Wang, Sheng Xu et al.

Remote Sensing Image Change Captioning (RSICC) aims to generate natural language descriptions of surface changes between multi-temporal remote sensing images, detailing the categories, locations, and dynamics of changed objects (e.g., additions or disappearances). Many current methods attempt to leverage the long-sequence understanding and reasoning capabilities of multimodal large language models (MLLMs) for this task. However, without comprehensive data support, these approaches often alter the essential feature transmission pathways of MLLMs, disrupting the intrinsic knowledge within the models and limiting their potential in RSICC. In this paper, we propose a novel model, CCExpert, based on a new, advanced multimodal large model framework. Firstly, we design a difference-aware integration module to capture multi-scale differences between bi-temporal images and incorporate them into the original image context, thereby enhancing the signal-to-noise ratio of differential features. Secondly, we constructed a high-quality, diversified dataset called CC-Foundation, containing 200,000 image pairs and 1.2 million captions, to provide substantial data support for continue pretraining in this domain. Lastly, we employed a three-stage progressive training process to ensure the deep integration of the difference-aware integration module with the pretrained MLLM. CCExpert achieved a notable performance of $S^*_m=81.80$ on the LEVIR-CC benchmark, significantly surpassing previous state-of-the-art methods. The code and part of the dataset will soon be open-sourced at https://github.com/Meize0729/CCExpert.

Haodong Zhu, Yangyang Ren, Yanjing Li et al.

Group Relative Policy Optimization (GRPO) effectively scales LLM reasoning but incurs prohibitive computational costs due to its extensive group-based sampling requirement. While recent selective data utilization methods can mitigate this overhead, they could induce estimation bias by altering the underlying sampling distribution, compromising theoretical rigor and convergence behavior. To address this limitation, we propose Dynamic Pruning Policy Optimization (DPPO), a framework that enables dynamic pruning while preserving unbiased gradient estimation through importance sampling-based correction. By incorporating mathematically derived rescaling factors, DPPO significantly accelerates GRPO training without altering the optimization objective of the full-batch baseline. Furthermore, to mitigate the data sparsity induced by pruning, we introduce Dense Prompt Packing, a window-based greedy strategy that maximizes valid token density and hardware utilization. Extensive experiments demonstrate that DPPO consistently accelerates training across diverse models and benchmarks. For instance, on Qwen3-4B trained on MATH, DPPO achieves 2.37$\times$ training speedup and outperforms GRPO by 3.36% in average accuracy across six mathematical reasoning benchmarks.

Cyrus Zhou, Zack Hassman, Ruize Xu et al.

We address the challenges associated with deploying neural networks on CPUs, with a particular focus on minimizing inference time while maintaining accuracy. Our novel approach is to use the dataflow (i.e., computation order) of a neural network to explore data reuse opportunities using heuristic-guided analysis and a code generation framework, which enables exploration of various Single Instruction, Multiple Data (SIMD) implementations to achieve optimized neural network execution. Our results demonstrate that the dataflow that keeps outputs in SIMD registers while also maximizing both input and weight reuse consistently yields the best performance for a wide variety of inference workloads, achieving up to 3x speedup for 8-bit neural networks, and up to 4.8x speedup for binary neural networks, respectively, over the optimized implementations of neural networks today.

Qingcheng Zhu, Yangyang Ren, Linlin Yang et al.

Deploying large language models (LLMs) is challenging due to their massive parameters and high computational costs. Ultra low-bit quantization can significantly reduce storage and accelerate inference, but extreme compression (i.e., mean bit-width <= 2) often leads to severe performance degradation. To address this, we propose Squeeze10-LLM, effectively "squeezing" 16-bit LLMs' weights by 10 times. Specifically, Squeeze10-LLM is a staged mixed-precision post-training quantization (PTQ) framework and achieves an average of 1.6 bits per weight by quantizing 80% of the weights to 1 bit and 20% to 4 bits. We introduce Squeeze10LLM with two key innovations: Post-Binarization Activation Robustness (PBAR) and Full Information Activation Supervision (FIAS). PBAR is a refined weight significance metric that accounts for the impact of quantization on activations, improving accuracy in low-bit settings. FIAS is a strategy that preserves full activation information during quantization to mitigate cumulative error propagation across layers. Experiments on LLaMA and LLaMA2 show that Squeeze10-LLM achieves state-of-the-art performance for sub-2bit weight-only quantization, improving average accuracy from 43% to 56% on six zero-shot classification tasks--a significant boost over existing PTQ methods. Our code will be released upon publication.

Haoyu Huang, Boyu Liu, Linlin Yang et al.

The training of Binary Neural Networks (BNNs) is fundamentally based on gradient approximation for non-differentiable binarization operations (e.g., sign function). However, prevailing methods including the Straight-Through Estimator (STE) and its improved variants, rely on hand-crafted designs that suffer from gradient mismatch problem and information loss induced by fixed-range gradient clipping. To address this, we propose SURrogate GradiEnt Adaptation (SURGE), a novel learnable gradient compensation framework with theoretical grounding. SURGE mitigates gradient mismatch through auxiliary backpropagation. Specifically, we design a Dual-Path Gradient Compensator (DPGC) that constructs a parallel full-precision auxiliary branch for each binarized layer, decoupling gradient flow via output decomposition during backpropagation. DPGC enables bias-reduced gradient estimation by leveraging the full-precision branch to estimate components beyond STE's first-order approximation. To further enhance training stability, we introduce an Adaptive Gradient Scaler (AGS) based on an optimal scale factor to dynamically balance inter-branch gradient contributions via norm-based scaling. Experiments on image classification, object detection, and language understanding tasks demonstrate that SURGE performs best over state-of-the-art methods.

Yixuan Luo, Feng Qiao, Zhexiao Xiong et al.

Optical flow estimation is a fundamental problem in computer vision, yet the reliance on expensive ground-truth annotations limits the scalability of supervised approaches. Although unsupervised and semi-supervised methods alleviate this issue, they often suffer from unreliable supervision signals based on brightness constancy and smoothness assumptions, leading to inaccurate motion estimation in complex real-world scenarios. To overcome these limitations, we introduce \textbf{\modelname}, a novel framework that synthesizes large-scale, perfectly aligned frame--flow data pairs for supervised optical flow training without human annotations. Specifically, our method leverages a pre-trained depth estimation network to generate pseudo optical flows, which serve as conditioning inputs for a next-frame generation model trained to produce high-fidelity, pixel-aligned subsequent frames. This process enables the creation of abundant, high-quality synthetic data with precise motion correspondence. Furthermore, we propose an \textit{inconsistent pixel filtering} strategy that identifies and removes unreliable pixels in generated frames, effectively enhancing fine-tuning performance on real-world datasets. Extensive experiments on KITTI2012, KITTI2015, and Sintel demonstrate that \textbf{\modelname} achieves competitive or superior results compared to existing unsupervised and semi-supervised approaches, highlighting its potential as a scalable and annotation-free solution for optical flow learning. We will release our code upon acceptance.

Xuyu Zhao, Yunpeng Wu, Mengyuan Zhu et al.

This paper implements a Binary Neural Network (BNN) based YOLOv3-tiny-like object detector on a low-cost FPGA. The network takes 320*320*3 RGB images as input. Its main convolution layers use 1-bit weights and 8-bit activations, while Conv1 and the final detection head use fixed-point standard convolutions. From the trained ONNX model, weights, biases, and quantization parameters are extracted, converted to fixed point, packed into COE files, and stored in Vivado BRAM ROMs. The hardware is written fully in Verilog RTL and includes padding, line buffering, binary convolution, quantization post-processing, max pooling, and detection-head computation. For layers where Mul_prev is indexed by input channel and Div_current by output channel, Mul_prev is fused in-to the BNN PE so that channel-wise compensation is applied during accumulation. On VOC, the model obtains 39.6% mAP50 with 0.098 GFLOPs and 0.74 M parameters. RTL simulation shows that the final raw detection output reaches a correlation coefficient of 0.999964 and a mean absolute error of 0.020027 against the corresponding ONNX node.

Shengchao Liu, Weitao Du, Hannan Xu et al.

In drug discovery, molecular dynamics (MD) simulation for protein-ligand binding provides a powerful tool for predicting binding affinities, estimating transport properties, and exploring pocket sites. There has been a long history of improving the efficiency of MD simulations through better numerical methods and, more recently, by utilizing machine learning (ML) methods. Yet, challenges remain, such as accurate modeling of extended-timescale simulations. To address this issue, we propose NeuralMD, the first ML surrogate that can facilitate numerical MD and provide accurate simulations in protein-ligand binding dynamics. We propose a principled approach that incorporates a novel physics-informed multi-grained group symmetric framework. Specifically, we propose (1) the BindingNet model that satisfies group symmetry using vector frames and captures the multi-level protein-ligand interactions, and (2) an augmented neural differential equation solver that learns the trajectory under Newtonian mechanics. For the experiment, we design ten single-trajectory and three multi-trajectory binding simulation tasks. We demonstrate the efficiency and effectiveness of NeuralMD, achieving over 1K$\times$ speedup compared to standard numerical MD simulations. NeuralMD also outperforms all other ML approaches, achieving up to 15$\times$ reduction in reconstruction error and 70% increase in validity. Additionally, we qualitatively illustrate that the oscillations in the predicted trajectories align more closely with ground-truth dynamics than those of other machine-learning methods. We believe NeuralMD paves the foundation for a new research paradigm in simulating protein-ligand dynamics.

Yanjing Li, Sheng Xu, Mingbao Lin et al.

Vision transformers (ViTs) quantization offers a promising prospect to facilitate deploying large pre-trained networks on resource-limited devices. Fully-binarized ViTs (Bi-ViT) that pushes the quantization of ViTs to its limit remain largely unexplored and a very challenging task yet, due to their unacceptable performance. Through extensive empirical analyses, we identify the severe drop in ViT binarization is caused by attention distortion in self-attention, which technically stems from the gradient vanishing and ranking disorder. To address these issues, we first introduce a learnable scaling factor to reactivate the vanished gradients and illustrate its effectiveness through theoretical and experimental analyses. We then propose a ranking-aware distillation method to rectify the disordered ranking in a teacher-student framework. Bi-ViT achieves significant improvements over popular DeiT and Swin backbones in terms of Top-1 accuracy and FLOPs. For example, with DeiT-Tiny and Swin-Tiny, our method significantly outperforms baselines by 22.1% and 21.4% respectively, while 61.5x and 56.1x theoretical acceleration in terms of FLOPs compared with real-valued counterparts on ImageNet.

Sheng Xu, Yanjing Li, Teli Ma et al.

Vision transformers (ViTs) have demonstrated great potential in various visual tasks, but suffer from expensive computational and memory cost problems when deployed on resource-constrained devices. In this paper, we introduce a ternary vision transformer (TerViT) to ternarize the weights in ViTs, which are challenged by the large loss surface gap between real-valued and ternary parameters. To address the issue, we introduce a progressive training scheme by first training 8-bit transformers and then TerViT, and achieve a better optimization than conventional methods. Furthermore, we introduce channel-wise ternarization, by partitioning each matrix to different channels, each of which is with an unique distribution and ternarization interval. We apply our methods to popular DeiT and Swin backbones, and extensive results show that we can achieve competitive performance. For example, TerViT can quantize Swin-S to 13.1MB model size while achieving above 79% Top-1 accuracy on ImageNet dataset.

Sheng Xu, Yanjing Li, Junhe Zhao et al.

Real-time point cloud processing is fundamental for lots of computer vision tasks, while still challenged by the computational problem on resource-limited edge devices. To address this issue, we implement XNOR-Net-based binary neural networks (BNNs) for an efficient point cloud processing, but its performance is severely suffered due to two main drawbacks, Gaussian-distributed weights and non-learnable scale factor. In this paper, we introduce point-wise operations based on Expectation-Maximization (POEM) into BNNs for efficient point cloud processing. The EM algorithm can efficiently constrain weights for a robust bi-modal distribution. We lead a well-designed reconstruction loss to calculate learnable scale factors to enhance the representation capacity of 1-bit fully-connected (Bi-FC) layers. Extensive experiments demonstrate that our POEM surpasses existing the state-of-the-art binary point cloud networks by a significant margin, up to 6.7 %.

Xiaolong Jiang, Peizhao Li, Yanjing Li et al.

In this work, we present an end-to-end framework to settle data association in online Multiple-Object Tracking (MOT). Given detection responses, we formulate the frame-by-frame data association as Maximum Weighted Bipartite Matching problem, whose solution is learned using a neural network. The network incorporates an affinity learning module, wherein both appearance and motion cues are investigated to encode object feature representation and compute pairwise affinities. Employing the computed affinities as edge weights, the following matching problem on a bipartite graph is resolved by the optimization module, which leverages a graph neural network to adapt with the varying cardinalities of the association problem and solve the combinatorial hardness with favorable scalability and compatibility. To facilitate effective training of the proposed tracking network, we design a multi-level matrix loss in conjunction with the assembled supervision methodology. Being trained end-to-end, all modules in the tracker can co-adapt and co-operate collaboratively, resulting in improved model adaptiveness and less parameter-tuning efforts. Experiment results on the MOT benchmarks demonstrate the efficacy of the proposed approach.

Peizhao Li, Yanjing Li, Xiaolong Jiang et al.

In this paper, we present a two-stream multi-task network for fashion recognition. This task is challenging as fashion clothing always contain multiple attributes, which need to be predicted simultaneously for real-time industrial systems. To handle these challenges, we formulate fashion recognition into a multi-task learning problem, including landmark detection, category and attribute classifications, and solve it with the proposed deep convolutional neural network. We design two knowledge sharing strategies which enable information transfer between tasks and improve the overall performance. The proposed model achieves state-of-the-art results on large-scale fashion dataset comparing to the existing methods, which demonstrates its great effectiveness and superiority for fashion recognition.