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Molecule synthesis through machine learning is one of the fundamental problems in drug discovery. Current data-driven strategies employ one-step retrosynthesis models and search algorithms to predict synthetic routes in a top-bottom manner. Despite their effective performance, these strategies face limitations in the molecule synthetic route generation due to a greedy selection of the next molecule set without any lookahead. Furthermore, existing strategies cannot control the generation of synthetic routes based on possible criteria such as material costs, yields, and step count. In this work, we propose a general and principled framework via conditional residual energy-based models (EBMs), that focus on the quality of the entire synthetic route based on the specific criteria. By incorporating an additional energy-based function into our probabilistic model, our proposed algorithm can enhance the quality of the most probable synthetic routes (with higher probabilities) generated by various strategies in a plug-and-play fashion. Extensive experiments demonstrate that our framework can consistently boost performance across various strategies and outperforms previous state-of-the-art top-1 accuracy by a margin of 2.5%. Code is available at https://github.com/SongtaoLiu0823/CREBM., Comment: Accepted by ICML 2024(Oral)

This paper introduces a min-max optimization formulation for the Graph Signal Denoising (GSD) problem. In this formulation, we first maximize the second term of GSD by introducing perturbations to the graph structure based on Laplacian distance and then minimize the overall loss of the GSD. By solving the min-max optimization problem, we derive a new variant of the Graph Diffusion Convolution (GDC) architecture, called Graph Adversarial Diffusion Convolution (GADC). GADC differs from GDC by incorporating an additional term that enhances robustness against adversarial attacks on the graph structure and noise in node features. Moreover, GADC improves the performance of GDC on heterophilic graphs. Extensive experiments demonstrate the effectiveness of GADC across various datasets. Code is available at https://github.com/SongtaoLiu0823/GADC., Comment: Accepted by ICML 2024

Multifaceted ideology detection (MID) aims to detect the ideological leanings of texts towards multiple facets. Previous studies on ideology detection mainly focus on one generic facet and ignore label semantics and explanatory descriptions of ideologies, which are a kind of instructive information and reveal the specific concepts of ideologies. In this paper, we develop a novel concept semantics-enhanced framework for the MID task. Specifically, we propose a bidirectional iterative concept flow (BICo) method to encode multifaceted ideologies. BICo enables the concepts to flow across levels of the schema tree and enriches concept representations with multi-granularity semantics. Furthermore, we explore concept attentive matching and concept-guided contrastive learning strategies to guide the model to capture ideology features with the learned concept semantics. Extensive experiments on the benchmark dataset show that our approach achieves state-of-the-art performance in MID, including in the cross-topic scenario., Comment: 13pages, 4 figures (Accepted to Findings of ACL 2024)

DETR has set up a simple end-to-end pipeline for object detection by formulating this task as a set prediction problem, showing promising potential. However, despite the significant progress in improving DETR, this paper identifies a problem of misalignment in the output distribution, which prevents the best-regressed samples from being assigned with high confidence, hindering the model's accuracy. We propose a metric, recall of best-regressed samples, to quantitively evaluate the misalignment problem. Observing its importance, we propose a novel Align-DETR that incorporates a localization precision-aware classification loss in optimization. The proposed loss, IA-BCE, guides the training of DETR to build a strong correlation between classification score and localization precision. We also adopt the mixed-matching strategy, to facilitate DETR-based detectors with faster training convergence while keeping an end-to-end scheme. Moreover, to overcome the dramatic decrease in sample quality induced by the sparsity of queries, we introduce a prime sample weighting mechanism to suppress the interference of unimportant samples. Extensive experiments are conducted with very competitive results reported. In particular, it delivers a 46 (+3.8)% AP on the DAB-DETR baseline with the ResNet-50 backbone and reaches a new SOTA performance of 50.2% AP in the 1x setting on the COCO validation set when employing the strong baseline DINO. Our code is available at https://github.com/FelixCaae/AlignDETR.

In a singlet pseudoscalar extension of the two-Higgs-doublet model we discuss spontaneous CP violation electroweak baryogenesis via two different patterns of phase transitions (PTs): (i) two-step PTs whose first-step and second-step are strongly first-order; (ii) three-step PTs whose first-step is second-order and the second-step and third-step are strongly first-order. For the case of the two-step pattern, the first-step PT takes place at a high temperature, converting the origin phase into an electroweak symmetry broken phase and breaking the CP symmetry spontaneously. Thus, the baryon number is produced during the first-step PT. At the second-step PT, the phase is converted into the observed vacuum at zero temperature, and the CP-symmetry is restored. In both phases the sphaleron processes are sufficiently suppressed, which keep the baryon number unchanged. For the case of the three-step PTs, the pseudoscalar field firstly acquires a nonzero VEV, and VEVs of other fields still remain zero during the first-step PT. The following PTs and electroweak baryogenesis are similar to the case of the two-step PTs. In addition, the gravitational wave spectra can have one or two peaks through the two-step and the three-step PTs, and we discuss the detectability at the future gravitational wave detectors., Comment: 21 pages, 5 figures, 1 Table

Transformers, the de-facto standard for language modeling, have been recently applied for vision tasks. This paper introduces sparse queries for vision transformers to exploit the intrinsic spatial redundancy of natural images and save computational costs. Specifically, we propose a Dynamic Grained Encoder for vision transformers, which can adaptively assign a suitable number of queries to each spatial region. Thus it achieves a fine-grained representation in discriminative regions while keeping high efficiency. Besides, the dynamic grained encoder is compatible with most vision transformer frameworks. Without bells and whistles, our encoder allows the state-of-the-art vision transformers to reduce computational complexity by 40%-60% while maintaining comparable performance on image classification. Extensive experiments on object detection and segmentation further demonstrate the generalizability of our approach. Code is available at https://github.com/StevenGrove/vtpack., Comment: Accepted by NeurIPS2021

Although existing multi-object tracking (MOT) algorithms have obtained competitive performance on various benchmarks, almost all of them train and validate models on the same domain. The domain generalization problem of MOT is hardly studied. To bridge this gap, we first draw the observation that the high-level information contained in natural language is domain invariant to different tracking domains. Based on this observation, we propose to introduce natural language representation into visual MOT models for boosting the domain generalization ability. However, it is infeasible to label every tracking target with a textual description. To tackle this problem, we design two modules, namely visual context prompting (VCP) and visual-language mixing (VLM). Specifically, VCP generates visual prompts based on the input frames. VLM joints the information in the generated visual prompts and the textual prompts from a pre-defined Trackbook to obtain instance-level pseudo textual description, which is domain invariant to different tracking scenes. Through training models on MOT17 and validating them on MOT20, we observe that the pseudo textual descriptions generated by our proposed modules improve the generalization performance of query-based trackers by large margins., Comment: Accepted by AAAI2023

Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each planning step and ignoring valuable context information along the synthetic route. In this work, we propose a novel framework that utilizes context information for improved retrosynthetic planning. We view synthetic routes as reaction graphs and propose to incorporate context through three principled steps: encode molecules into embeddings, aggregate information over routes, and readout to predict reactants. Our approach is the first attempt to utilize in-context learning for retrosynthesis prediction in retrosynthetic planning. The entire framework can be efficiently optimized in an end-to-end fashion and produce more practical and accurate predictions. Comprehensive experiments demonstrate that by fusing in the context information over routes, our model significantly improves the performance of retrosynthetic planning over baselines that are not context-aware, especially for long synthetic routes. Code is available at https://github.com/SongtaoLiu0823/FusionRetro., Comment: Accepted by ICML 2023

Graph Neural Networks (GNNs), which aggregate features from neighbors, are widely used for graph-structured data processing due to their powerful representation learning capabilities. It is generally believed that GNNs can implicitly remove the non-predictive noises. However, the analysis of implicit denoising effect in graph neural networks remains open. In this work, we conduct a comprehensive theoretical study and analyze when and why the implicit denoising happens in GNNs. Specifically, we study the convergence properties of noise matrix. Our theoretical analysis suggests that the implicit denoising largely depends on the connectivity, the graph size, and GNN architectures. Moreover, we formally define and propose the adversarial graph signal denoising (AGSD) problem by extending graph signal denoising problem. By solving such a problem, we derive a robust graph convolution, where the smoothness of the node representations and the implicit denoising effect can be enhanced. Extensive empirical evaluations verify our theoretical analyses and the effectiveness of our proposed model.

Many point-based 3D detectors adopt point-feature sampling strategies to drop some points for efficient inference. These strategies are typically based on fixed and handcrafted rules, making it difficult to handle complicated scenes. Different from them, we propose a Dynamic Ball Query (DBQ) network to adaptively select a subset of input points according to the input features, and assign the feature transform with a suitable receptive field for each selected point. It can be embedded into some state-of-the-art 3D detectors and trained in an end-to-end manner, which significantly reduces the computational cost. Extensive experiments demonstrate that our method can increase the inference speed by 30%-100% on KITTI, Waymo, and ONCE datasets. Specifically, the inference speed of our detector can reach 162 FPS on KITTI scene, and 30 FPS on Waymo and ONCE scenes without performance degradation. Due to skipping the redundant points, some evaluation metrics show significant improvements. Codes will be released at https://github.com/yancie-yjr/DBQ-SSD., Comment: ICLR 2023. Code at https://github.com/yancie-yjr/DBQ-SSD

The perceptive models of autonomous driving require fast inference within a low latency for safety. While existing works ignore the inevitable environmental changes after processing, streaming perception jointly evaluates the latency and accuracy into a single metric for video online perception, guiding the previous works to search trade-offs between accuracy and speed. In this paper, we explore the performance of real time models on this metric and endow the models with the capacity of predicting the future, significantly improving the results for streaming perception. Specifically, we build a simple framework with two effective modules. One is a Dual Flow Perception module (DFP). It consists of dynamic flow and static flow in parallel to capture moving tendency and basic detection feature, respectively. Trend Aware Loss (TAL) is the other module which adaptively generates loss weight for each object with its moving speed. Realistically, we consider multiple velocities driving scene and further propose Velocity-awared streaming AP (VsAP) to jointly evaluate the accuracy. In this realistic setting, we design a efficient mix-velocity training strategy to guide detector perceive any velocities. Our simple method achieves the state-of-the-art performance on Argoverse-HD dataset and improves the sAP and VsAP by 4.7% and 8.2% respectively compared to the strong baseline, validating its effectiveness., Comment: Extended version of arXiv:2203.12338

To date, the most powerful semi-supervised object detectors (SS-OD) are based on pseudo-boxes, which need a sequence of post-processing with fine-tuned hyper-parameters. In this work, we propose replacing the sparse pseudo-boxes with the dense prediction as a united and straightforward form of pseudo-label. Compared to the pseudo-boxes, our Dense Pseudo-Label (DPL) does not involve any post-processing method, thus retaining richer information. We also introduce a region selection technique to highlight the key information while suppressing the noise carried by dense labels. We name our proposed SS-OD algorithm that leverages the DPL as Dense Teacher. On COCO and VOC, Dense Teacher shows superior performance under various settings compared with the pseudo-box-based methods., Comment: ECCV2022

Autonomous driving requires the model to perceive the environment and (re)act within a low latency for safety. While past works ignore the inevitable changes in the environment after processing, streaming perception is proposed to jointly evaluate the latency and accuracy into a single metric for video online perception. In this paper, instead of searching trade-offs between accuracy and speed like previous works, we point out that endowing real-time models with the ability to predict the future is the key to dealing with this problem. We build a simple and effective framework for streaming perception. It equips a novel DualFlow Perception module (DFP), which includes dynamic and static flows to capture the moving trend and basic detection feature for streaming prediction. Further, we introduce a Trend-Aware Loss (TAL) combined with a trend factor to generate adaptive weights for objects with different moving speeds. Our simple method achieves competitive performance on Argoverse-HD dataset and improves the AP by 4.9% compared to the strong baseline, validating its effectiveness. Our code will be made available at https://github.com/yancie-yjr/StreamYOLO., Comment: CVPR 2022 Accepted Paper (Oral)

Graph Neural Networks (GNNs) have achieved remarkable performance on graph-based tasks. The key idea for GNNs is to obtain informative representation through aggregating information from local neighborhoods. However, it remains an open question whether the neighborhood information is adequately aggregated for learning representations of nodes with few neighbors. To address this, we propose a simple and efficient data augmentation strategy, local augmentation, to learn the distribution of the node features of the neighbors conditioned on the central node's feature and enhance GNN's expressive power with generated features. Local augmentation is a general framework that can be applied to any GNN model in a plug-and-play manner. It samples feature vectors associated with each node from the learned conditional distribution as additional input for the backbone model at each training iteration. Extensive experiments and analyses show that local augmentation consistently yields performance improvement when applied to various GNN architectures across a diverse set of benchmarks. For example, experiments show that plugging in local augmentation to GCN and GAT improves by an average of 3.4\% and 1.6\% in terms of test accuracy on Cora, Citeseer, and Pubmed. Besides, our experimental results on large graphs (OGB) show that our model consistently improves performance over backbones. Code is available at https://github.com/SongtaoLiu0823/LAGNN., Comment: Accepted by ICML'22

In this report, we introduce our real-time 2D object detection system for the realistic autonomous driving scenario. Our detector is built on a newly designed YOLO model, called YOLOX. On the Argoverse-HD dataset, our system achieves 41.0 streaming AP, which surpassed second place by 7.8/6.1 on detection-only track/fully track, respectively. Moreover, equipped with TensorRT, our model achieves the 30FPS inference speed with a high-resolution input size (e.g., 1440-2304). Code and models will be available at https://github.com/Megvii-BaseDetection/YOLOX, Comment: Report of the 1st Place of Streaming Perception Challenge(Workshop on Autonomous Driving at CVPR 2021)

In this report, we present some experienced improvements to YOLO series, forming a new high-performance detector -- YOLOX. We switch the YOLO detector to an anchor-free manner and conduct other advanced detection techniques, i.e., a decoupled head and the leading label assignment strategy SimOTA to achieve state-of-the-art results across a large scale range of models: For YOLO-Nano with only 0.91M parameters and 1.08G FLOPs, we get 25.3% AP on COCO, surpassing NanoDet by 1.8% AP; for YOLOv3, one of the most widely used detectors in industry, we boost it to 47.3% AP on COCO, outperforming the current best practice by 3.0% AP; for YOLOX-L with roughly the same amount of parameters as YOLOv4-CSP, YOLOv5-L, we achieve 50.0% AP on COCO at a speed of 68.9 FPS on Tesla V100, exceeding YOLOv5-L by 1.8% AP. Further, we won the 1st Place on Streaming Perception Challenge (Workshop on Autonomous Driving at CVPR 2021) using a single YOLOX-L model. We hope this report can provide useful experience for developers and researchers in practical scenes, and we also provide deploy versions with ONNX, TensorRT, NCNN, and Openvino supported. Source code is at https://github.com/Megvii-BaseDetection/YOLOX.

Four-wave mixing (FWM) is an important nonlinear optical phenomenon that underlines many of the discoveries and device applications since the laser was invented. Examples include parametric amplification, mode-locked pulses and frequency combs, and in the quantum optics regime, entangled-photon generation, squeezed-state production and optical transduction from the visible to infrared wavelengths. For quantum dot systems, the basic understanding of FWM is limited by the conventional investigation method, which concentrates on the FWM susceptibility measured with optical amplifiers. This paper addresses this weakness by performing laser experiments to account for all optical nonlinearities contributing to the FWM signal. Meanwhile, we gain valuable insight into the intricate interplay among optical nonlinearities. Using quantum dot lasers directly grown on silicon, we achieved FWM conversion efficiency sufficient to demonstrate self-mode-locking in a single-section laser diode, with sub-ps mode-locked pulse duration and kHz frequency-comb linewidth. A comparison with first-principles based multimode laser theory indicates measured FWM conversion efficiencies that are close to the theoretical limit. An advantage over earlier studies and crucial to confidence in the results are the quality and reproducibility of state-of-the-art quantum dot lasers. They make possible the detailed study of conversion efficiency over a broad parameter space, and the identification of the importance of p-doping. Systematic improvement based on our understanding of underlying physics will lead to transform limited performance and effective compensation of intrinsic and extrinsic effects, such as linewidth enhancement and background dispersion. The integration of FWM with lasing impacts numerous optoelectronic components used in telecom and datacom.

We propose a dense object detector with an instance-wise sampling strategy, named IQDet. Instead of using human prior sampling strategies, we first extract the regional feature of each ground-truth to estimate the instance-wise quality distribution. According to a mixture model in spatial dimensions, the distribution is more noise-robust and adapted to the semantic pattern of each instance. Based on the distribution, we propose a quality sampling strategy, which automatically selects training samples in a probabilistic manner and trains with more high-quality samples. Extensive experiments on MS COCO show that our method steadily improves baseline by nearly 2.4 AP without bells and whistles. Moreover, our best model achieves 51.6 AP, outperforming all existing state-of-the-art one-stage detectors and it is completely cost-free in inference time., Comment: Accepted by CVPR 2021

Recent advances in label assignment in object detection mainly seek to independently define positive/negative training samples for each ground-truth (gt) object. In this paper, we innovatively revisit the label assignment from a global perspective and propose to formulate the assigning procedure as an Optimal Transport (OT) problem -- a well-studied topic in Optimization Theory. Concretely, we define the unit transportation cost between each demander (anchor) and supplier (gt) pair as the weighted summation of their classification and regression losses. After formulation, finding the best assignment solution is converted to solve the optimal transport plan at minimal transportation costs, which can be solved via Sinkhorn-Knopp Iteration. On COCO, a single FCOS-ResNet-50 detector equipped with Optimal Transport Assignment (OTA) can reach 40.7% mAP under 1X scheduler, outperforming all other existing assigning methods. Extensive experiments conducted on COCO and CrowdHuman further validate the effectiveness of our proposed OTA, especially its superiority in crowd scenarios. The code is available at https://github.com/Megvii-BaseDetection/OTA., Comment: CVPR2021

In this paper, we present a novel approach, Momentum$^2$ Teacher, for student-teacher based self-supervised learning. The approach performs momentum update on both network weights and batch normalization (BN) statistics. The teacher's weight is a momentum update of the student, and the teacher's BN statistics is a momentum update of those in history. The Momentum$^2$ Teacher is simple and efficient. It can achieve the state of the art results (74.5\%) under ImageNet linear evaluation protocol using small-batch size(\eg, 128), without requiring large-batch training on special hardware like TPU or inefficient across GPU operation (\eg, shuffling BN, synced BN). Our implementation and pre-trained models will be given on GitHub\footnote{https://github.com/zengarden/momentum2-teacher}., Comment: 11 pages, Tech report

Label assignment has been widely studied in general object detection because of its great impact on detectors' performance. However, none of these works focus on label assignment in dense pedestrian detection. In this paper, we propose a simple yet effective assigning strategy called Loss-aware Label Assignment (LLA) to boost the performance of pedestrian detectors in crowd scenarios. LLA first calculates classification (cls) and regression (reg) losses between each anchor and ground-truth (GT) pair. A joint loss is then defined as the weighted summation of cls and reg losses as the assigning indicator. Finally, anchors with top K minimum joint losses for a certain GT box are assigned as its positive anchors. Anchors that are not assigned to any GT box are considered negative. Loss-aware label assignment is based on an observation that anchors with lower joint loss usually contain richer semantic information and thus can better represent their corresponding GT boxes. Experiments on CrowdHuman and CityPersons show that such a simple label assigning strategy can boost MR by 9.53% and 5.47% on two famous one-stage detectors - RetinaNet and FCOS, respectively, demonstrating the effectiveness of LLA., Comment: In the reviewing process of Pattern Recognition

In this paper, we propose a novel self-supervised representation learning method, Self-EMD, for object detection. Our method directly trained on unlabeled non-iconic image dataset like COCO, instead of commonly used iconic-object image dataset like ImageNet. We keep the convolutional feature maps as the image embedding to preserve spatial structures and adopt Earth Mover's Distance (EMD) to compute the similarity between two embeddings. Our Faster R-CNN (ResNet50-FPN) baseline achieves 39.8% mAP on COCO, which is on par with the state of the art self-supervised methods pre-trained on ImageNet. More importantly, it can be further improved to 40.4% mAP with more unlabeled images, showing its great potential for leveraging more easily obtained unlabeled data. Code will be made available.

Dense object detectors rely on the sliding-window paradigm that predicts the object over a regular grid of image. Meanwhile, the feature maps on the point of the grid are adopted to generate the bounding box predictions. The point feature is convenient to use but may lack the explicit border information for accurate localization. In this paper, We propose a simple and efficient operator called Border-Align to extract "border features" from the extreme point of the border to enhance the point feature. Based on the BorderAlign, we design a novel detection architecture called BorderDet, which explicitly exploits the border information for stronger classification and more accurate localization. With ResNet-50 backbone, our method improves single-stage detector FCOS by 2.8 AP gains (38.6 v.s. 41.4). With the ResNeXt-101-DCN backbone, our BorderDet obtains 50.3 AP, outperforming the existing state-of-the-art approaches. The code is available at (https://github.com/Megvii-BaseDetection/BorderDet)., Comment: Accepted by ECCV 2020 as Oral. First two authors contributed equally

Few-shot object detection (FSOD) helps detectors adapt to unseen classes with few training instances, and is useful when manual annotation is time-consuming or data acquisition is limited. Unlike previous attempts that exploit few-shot classification techniques to facilitate FSOD, this work highlights the necessity of handling the problem of scale variations, which is challenging due to the unique sample distribution. To this end, we propose a Multi-scale Positive Sample Refinement (MPSR) approach to enrich object scales in FSOD. It generates multi-scale positive samples as object pyramids and refines the prediction at various scales. We demonstrate its advantage by integrating it as an auxiliary branch to the popular architecture of Faster R-CNN with FPN, delivering a strong FSOD solution. Several experiments are conducted on PASCAL VOC and MS COCO, and the proposed approach achieves state of the art results and significantly outperforms other counterparts, which shows its effectiveness. Code is available at https://github.com/jiaxi-wu/MPSR., Comment: Accepted at ECCV 2020

Determining positive/negative samples for object detection is known as label assignment. Here we present an anchor-free detector named AutoAssign. It requires little human knowledge and achieves appearance-aware through a fully differentiable weighting mechanism. During training, to both satisfy the prior distribution of data and adapt to category characteristics, we present Center Weighting to adjust the category-specific prior distributions. To adapt to object appearances, Confidence Weighting is proposed to adjust the specific assign strategy of each instance. The two weighting modules are then combined to generate positive and negative weights to adjust each location's confidence. Extensive experiments on the MS COCO show that our method steadily surpasses other best sampling strategies by large margins with various backbones. Moreover, our best model achieves 52.1% AP, outperforming all existing one-stage detectors. Besides, experiments on other datasets, e.g., PASCAL VOC, Objects365, and WiderFace, demonstrate the broad applicability of AutoAssign., Comment: Revised for submission

Recent years have witnessed great progress in deep learning based object detection. However, due to the domain shift problem, applying off-the-shelf detectors to an unseen domain leads to significant performance drop. To address such an issue, this paper proposes a novel coarse-to-fine feature adaptation approach to cross-domain object detection. At the coarse-grained stage, different from the rough image-level or instance-level feature alignment used in the literature, foreground regions are extracted by adopting the attention mechanism, and aligned according to their marginal distributions via multi-layer adversarial learning in the common feature space. At the fine-grained stage, we conduct conditional distribution alignment of foregrounds by minimizing the distance of global prototypes with the same category but from different domains. Thanks to this coarse-to-fine feature adaptation, domain knowledge in foreground regions can be effectively transferred. Extensive experiments are carried out in various cross-domain detection scenarios. The results are state-of-the-art, which demonstrate the broad applicability and effectiveness of the proposed approach.

Pyramidal feature representation is the common practice to address the challenge of scale variation in object detection. However, the inconsistency across different feature scales is a primary limitation for the single-shot detectors based on feature pyramid. In this work, we propose a novel and data driven strategy for pyramidal feature fusion, referred to as adaptively spatial feature fusion (ASFF). It learns the way to spatially filter conflictive information to suppress the inconsistency, thus improving the scale-invariance of features, and introduces nearly free inference overhead. With the ASFF strategy and a solid baseline of YOLOv3, we achieve the best speed-accuracy trade-off on the MS COCO dataset, reporting 38.1% AP at 60 FPS, 42.4% AP at 45 FPS and 43.9% AP at 29 FPS. The code is available at https://github.com/ruinmessi/ASFF