Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modeling distribution and rapidly generating novel molecular graphs remain crucial and challenging goals. To accomplish these goals, we propose a novel Conditional Diffusion model based on discrete Graph Structures (CDGS) for molecular graph generation. Specifically, we construct a forward graph diffusion process on both graph structures and inherent features through stochastic differential equations (SDE) and derive discrete graph structures as the condition for reverse generative processes. We present a specialized hybrid graph noise prediction model that extracts the global context and the local node-edge dependency from intermediate graph states. We further utilize ordinary differential equation (ODE) solvers for efficient graph sampling, based on the semi-linear structure of the probability flow ODE. Experiments on diverse datasets validate the effectiveness of our framework. Particularly, the proposed method still generates high-quality molecular graphs in a limited number of steps.

Video representation learning has been successful in video-text pre-training for zero-shot transfer, where each sentence is trained to be close to the paired video clips in a common feature space. For long videos, given a paragraph of description where the sentences describe different segments of the video, by matching all sentence-clip pairs, the paragraph and the full video are aligned implicitly. However, such unit-level similarity measure may ignore the global temporal context over a long time span, which inevitably limits the generalization ability. In this paper, we propose a contrastive learning framework TempCLR to compare the full video and the paragraph explicitly. As the video/paragraph is formulated as a sequence of clips/sentences, under the constraint of their temporal order, we use dynamic time warping to compute the minimum cumulative cost over sentence-clip pairs as the sequence-level distance. To explore the temporal dynamics, we break the consistency of temporal order by shuffling the video clips or sentences according to the temporal granularity. In this way, we obtain the representations for clips/sentences, which perceive the temporal information and thus facilitate the sequence alignment. In addition to pre-training on the video and paragraph, our approach can also generalize on the matching between different video instances. We evaluate our approach on video retrieval, action step localization, and few-shot action recognition, and achieve consistent performance gain over all three tasks. Detailed ablation studies are provided to justify the approach design.

Image token removal is an efficient augmentation strategy for reducing the cost of computing image features. However, this efficient augmentation strategy has been found to adversely affect the accuracy of CLIP-based training. We hypothesize that removing a large portion of image tokens may improperly discard the semantic content associated with a given text description, thus constituting an incorrect pairing target in CLIP training. To address this issue, we propose an attentive token removal approach for CLIP training, which retains tokens with a high semantic correlation to the text description. The correlation scores are computed in an online fashion using the EMA version of the visual encoder. Our experiments show that the proposed attentive masking approach performs better than the previous method of random token removal for CLIP training. The approach also makes it efficient to apply multiple augmentation views to the image, as well as introducing instance contrastive learning tasks between these views into the CLIP framework. Compared to other CLIP improvements that combine different pre-training targets such as SLIP and MaskCLIP, our method is not only more effective, but also much more efficient. Specifically, using ViT-B and YFCC-15M dataset, our approach achieves $43.9\%$ top-1 accuracy on ImageNet-1K zero-shot classification, as well as $62.7/42.1$ and $38.0/23.2$ I2T/T2I retrieval accuracy on Flickr30K and MS COCO, which are $+1.1\%$, $+5.5/+0.9$, and $+4.4/+1.3$ higher than the SLIP method, while being $2.30\times$ faster. An efficient version of our approach running $1.16\times$ faster than the plain CLIP model achieves significant gains of $+5.3\%$, $+11.3/+8.0$, and $+9.5/+4.9$ on these benchmarks.

The number of international benchmarking competitions is steadily increasing in various fields of machine learning (ML) research and practice. So far, however, little is known about the common practice as well as bottlenecks faced by the community in tackling the research questions posed. To shed light on the status quo of algorithm development in the specific field of biomedical imaging analysis, we designed an international survey that was issued to all participants of challenges conducted in conjunction with the IEEE ISBI 2021 and MICCAI 2021 conferences (80 competitions in total). The survey covered participants' expertise and working environments, their chosen strategies, as well as algorithm characteristics. A median of 72% challenge participants took part in the survey. According to our results, knowledge exchange was the primary incentive (70%) for participation, while the reception of prize money played only a minor role (16%). While a median of 80 working hours was spent on method development, a large portion of participants stated that they did not have enough time for method development (32%). 25% perceived the infrastructure to be a bottleneck. Overall, 94% of all solutions were deep learning-based. Of these, 84% were based on standard architectures. 43% of the respondents reported that the data samples (e.g., images) were too large to be processed at once. This was most commonly addressed by patch-based training (69%), downsampling (37%), and solving 3D analysis tasks as a series of 2D tasks. K-fold cross-validation on the training set was performed by only 37% of the participants and only 50% of the participants performed ensembling based on multiple identical models (61%) or heterogeneous models (39%). 48% of the respondents applied postprocessing steps.

This paper investigates a phenomenon where query-based object detectors mispredict at the last decoding stage while predicting correctly at an intermediate stage. We review the training process and attribute the overlooked phenomenon to two limitations: lack of training emphasis and cascading errors from decoding sequence. We design and present Selective Query Recollection (SQR), a simple and effective training strategy for query-based object detectors. It cumulatively collects intermediate queries as decoding stages go deeper and selectively forwards the queries to the downstream stages aside from the sequential structure. Such-wise, SQR places training emphasis on later stages and allows later stages to work with intermediate queries from earlier stages directly. SQR can be easily plugged into various query-based object detectors and significantly enhances their performance while leaving the inference pipeline unchanged. As a result, we apply SQR on Adamixer, DAB-DETR, and Deformable-DETR across various settings (backbone, number of queries, schedule) and consistently brings 1.4-2.8 AP improvement.

Large-scale cross-modal pre-training paradigms have recently shown ubiquitous success on a wide range of downstream tasks, e.g., zero-shot classification, retrieval and image captioning. However, their successes highly rely on the scale and quality of web-crawled data that naturally contain incomplete and noisy information (e.g., wrong or irrelevant content). Existing works either design manual rules to clean data or generate pseudo-targets as auxiliary signals for reducing noise impact, which do not explicitly tackle both the incorrect and incomplete challenges simultaneously. In this paper, to automatically mitigate the impact of noise by solely mining over existing data, we propose a principled Noise-robust Language-Image Pre-training framework (NLIP) to stabilize pre-training via two schemes: noise-harmonization and noise-completion. First, in noise-harmonization scheme, NLIP estimates the noise probability of each pair according to the memorization effect of cross-modal transformers, then adopts noise-adaptive regularization to harmonize the cross-modal alignments with varying degrees. Second, in noise-completion scheme, to enrich the missing object information of text, NLIP injects a concept-conditioned cross-modal decoder to obtain semantic-consistent synthetic captions to complete noisy ones, which uses the retrieved visual concepts (i.e., objects' names) for the corresponding image to guide captioning generation. By collaboratively optimizing noise-harmonization and noise-completion schemes, our NLIP can alleviate the common noise effects during image-text pre-training in a more efficient way. Extensive experiments show the significant performance improvements of our NLIP using only 26M data over existing pre-trained models (e.g., CLIP, FILIP and BLIP) on 12 zero-shot classification datasets, MSCOCO image captioning and zero-shot image-text retrieval tasks.

Recently, the success of pre-training in text domain has been fully extended to vision, audio, and cross-modal scenarios. The proposed pre-training models of different modalities are showing a rising trend of homogeneity in their model structures, which brings the opportunity to implement different pre-training models within a uniform framework. In this paper, we present TencentPretrain, a toolkit supporting pre-training models of different modalities. The core feature of TencentPretrain is the modular design. The toolkit uniformly divides pre-training models into 5 components: embedding, encoder, target embedding, decoder, and target. As almost all of common modules are provided in each component, users can choose the desired modules from different components to build a complete pre-training model. The modular design enables users to efficiently reproduce existing pre-training models or build brand-new one. We test the toolkit on text, vision, and audio benchmarks and show that it can match the performance of the original implementations.

Foveated imaging provides a better tradeoff between situational awareness (field of view) and resolution and is critical in long-wavelength infrared regimes because of the size, weight, power, and cost of thermal sensors. We demonstrate computational foveated imaging by exploiting the ability of a meta-optical frontend to discriminate between different polarization states and a computational backend to reconstruct the captured image/video. The frontend is a three-element optic: the first element which we call the "foveal" element is a metalens that focuses s-polarized light at a distance of $f_1$ without affecting the p-polarized light; the second element which we call the "perifoveal" element is another metalens that focuses p-polarized light at a distance of $f_2$ without affecting the s-polarized light. The third element is a freely rotating polarizer that dynamically changes the mixing ratios between the two polarization states. Both the foveal element (focal length = 150mm; diameter = 75mm), and the perifoveal element (focal length = 25mm; diameter = 25mm) were fabricated as polarization-sensitive, all-silicon, meta surfaces resulting in a large-aperture, 1:6 foveal expansion, thermal imaging capability. A computational backend then utilizes a deep image prior to separate the resultant multiplexed image or video into a foveated image consisting of a high-resolution center and a lower-resolution large field of view context. We build a first-of-its-kind prototype system and demonstrate 12 frames per second real-time, thermal, foveated image, and video capture in the wild.

The geographically weighted regression (GWR) is an essential tool for estimating the spatial variation of relationships between dependent and independent variables in geographical contexts. However, GWR suffers from the problem that classical linear regressions, which compose the GWR model, are more prone to be underfitting, especially for significant volume and complex nonlinear data, causing inferior comparative performance. Nevertheless, some advanced models, such as the decision tree and the support vector machine, can learn features from complex data more effectively while they cannot provide explainable quantification for the spatial variation of localized relationships. To address the above issues, we propose a geographically gradient boosting weighted regression model, GWRBoost, that applies the localized additive model and gradient boosting optimization method to alleviate underfitting problems and retains explainable quantification capability for spatially-varying relationships between geographically located variables. Furthermore, we formulate the computation method of the Akaike information score for the proposed model to conduct the comparative analysis with the classic GWR algorithm. Simulation experiments and the empirical case study are applied to prove the efficient performance and practical value of GWRBoost. The results show that our proposed model can reduce the RMSE by 18.3\% in parameter estimation accuracy and AICc by 67.3\% in the goodness of fit.

GNSS and LiDAR odometry are complementary as they provide absolute and relative positioning, respectively. Their integration in a loosely-coupled manner is straightforward but is challenged in urban canyons due to the GNSS signal reflections. Recent proposed 3D LiDAR-aided (3DLA) GNSS methods employ the point cloud map to identify the non-line-of-sight (NLOS) reception of GNSS signals. This facilitates the GNSS receiver to obtain improved urban positioning but not achieve a sub-meter level. GNSS real-time kinematics (RTK) uses carrier phase measurements to obtain decimeter-level positioning. In urban areas, the GNSS RTK is not only challenged by multipath and NLOS-affected measurement but also suffers from signal blockage by the building. The latter will impose a challenge in solving the ambiguity within the carrier phase measurements. In the other words, the model observability of the ambiguity resolution (AR) is greatly decreased. This paper proposes to generate virtual satellite (VS) measurements using the selected LiDAR landmarks from the accumulated 3D point cloud maps (PCM). These LiDAR-PCM-made VS measurements are tightly-coupled with GNSS pseudorange and carrier phase measurements. Thus, the VS measurements can provide complementary constraints, meaning providing low-elevation-angle measurements in the across-street directions. The implementation is done using factor graph optimization to solve an accurate float solution of the ambiguity before it is fed into LAMBDA. The effectiveness of the proposed method has been validated by the evaluation conducted on our recently open-sourced challenging dataset, UrbanNav. The result shows the fix rate of the proposed 3DLA GNSS RTK is about 30% while the conventional GNSS-RTK only achieves about 14%. In addition, the proposed method achieves sub-meter positioning accuracy in most of the data collected in challenging urban areas.