旨在找到合成靶分子的反应途径的循环合成计划在化学和药物发现中起着重要作用。此任务通常被建模为搜索问题。最近，数据驱动的方法吸引了许多研究兴趣，并显示了反递归计划的有希望的结果。我们观察到在搜索过程中多次访问了相同的中间分子，并且通常在先前基于树的方法（例如，或树搜索，蒙特卡洛树搜索）中独立处理。这样的裁员使搜索过程效率低下。我们提出了基于图的搜索策略，以消除任何中间分子的冗余探索。由于图形上的搜索比在树上更复杂，因此我们进一步采用图形神经网络来指导图形搜索。同时，我们的方法可以在图中搜索一批目标，并在基于树的搜索方法中删除目标间重复。两个数据集的实验结果证明了我们方法的有效性。尤其是在广泛使用的USPTO基准测试中，我们将搜索成功率提高到99.47％，以2.6分提高了先前的最新性能。

药物目标亲和力（DTA）预测是药物发现和药物研究的重要任务。 DTA的准确预测可以极大地受益于新药的设计。随着湿实验的昂贵且耗时，DTA预测的监督数据非常有限。这严重阻碍了基于深度学习的方法的应用，这些方法需要大量的监督数据。为了应对这一挑战并提高DTA预测准确性，我们在这项工作中提出了一个具有几种简单但有效的策略的框架：（1）多任务培训策略，该策略将DTA预测和蒙版语言建模（MLM）任务采用配对的药品目标数据集； （2）一种半监督的训练方法，通过利用大规模的未配对分子和蛋白质来赋予药物和靶向代表性学习，这与以前仅利用仅利用预训练的预训练和微调方法，这些方法仅利用前培训和微调方法训练; （3）一个交叉意见模块，以增强药物和靶代表性之间的相互作用。在三个现实世界基准数据集上进行了广泛的实验：BindingDB，Davis和Kiba。结果表明，我们的框架大大优于现有方法，并实现最先进的性能，例如，$ 0.712 $ rmse在bindingdb ic $ _ {50} $测量上，比以前的最佳工作要改善了$ 5 \％。此外，关于特定药物目标结合活动，药物特征可视化和现实世界应用的案例研究证明了我们工作的巨大潜力。代码和数据在https://github.com/qizhipei/smt-dta上发布

Molecular conformation generation aims to generate three-dimensional coordinates of all the atoms in a molecule and is an important task in bioinformatics and pharmacology. Previous methods usually first predict the interatomic distances, the gradients of interatomic distances or the local structures (e.g., torsion angles) of a molecule, and then reconstruct its 3D conformation. How to directly generate the conformation without the above intermediate values is not fully explored. In this work, we propose a method that directly predicts the coordinates of atoms: (1) the loss function is invariant to roto-translation of coordinates and permutation of symmetric atoms; (2) the newly proposed model adaptively aggregates the bond and atom information and iteratively refines the coordinates of the generated conformation. Our method achieves the best results on GEOM-QM9 and GEOM-Drugs datasets. Further analysis shows that our generated conformations have closer properties (e.g., HOMO-LUMO gap) with the groundtruth conformations. In addition, our method improves molecular docking by providing better initial conformations. All the results demonstrate the effectiveness of our method and the great potential of the direct approach. The code is released at https://github.com/DirectMolecularConfGen/DMCG

In this work, we focus on instance-level open vocabulary segmentation, intending to expand a segmenter for instance-wise novel categories without mask annotations. We investigate a simple yet effective framework with the help of image captions, focusing on exploiting thousands of object nouns in captions to discover instances of novel classes. Rather than adopting pretrained caption models or using massive caption datasets with complex pipelines, we propose an end-to-end solution from two aspects: caption grounding and caption generation. In particular, we devise a joint Caption Grounding and Generation (CGG) framework based on a Mask Transformer baseline. The framework has a novel grounding loss that performs explicit and implicit multi-modal feature alignments. We further design a lightweight caption generation head to allow for additional caption supervision. We find that grounding and generation complement each other, significantly enhancing the segmentation performance for novel categories. We conduct extensive experiments on the COCO dataset with two settings: Open Vocabulary Instance Segmentation (OVIS) and Open Set Panoptic Segmentation (OSPS). The results demonstrate the superiority of our CGG framework over previous OVIS methods, achieving a large improvement of 6.8% mAP on novel classes without extra caption data. Our method also achieves over 15% PQ improvements for novel classes on the OSPS benchmark under various settings.

Recent studies have shown that using an external Language Model (LM) benefits the end-to-end Automatic Speech Recognition (ASR). However, predicting tokens that appear less frequently in the training set is still quite challenging. The long-tail prediction problems have been widely studied in many applications, but only been addressed by a few studies for ASR and LMs. In this paper, we propose a new memory augmented lookup dictionary based Transformer architecture for LM. The newly introduced lookup dictionary incorporates rich contextual information in training set, which is vital to correctly predict long-tail tokens. With intensive experiments on Chinese and English data sets, our proposed method is proved to outperform the baseline Transformer LM by a great margin on both word/character error rate and tail tokens error rate. This is achieved without impact on the decoding efficiency. Overall, we demonstrate the effectiveness of our proposed method in boosting the ASR decoding performance, especially for long-tail tokens.

It is crucial to evaluate the quality and determine the optimal number of clusters in cluster analysis. In this paper, the multi-granularity characterization of the data set is carried out to obtain the hyper-balls. The cluster internal evaluation index based on hyper-balls(HCVI) is defined. Moreover, a general method for determining the optimal number of clusters based on HCVI is proposed. The proposed methods can evaluate the clustering results produced by the several classic methods and determine the optimal cluster number for data sets containing noises and clusters with arbitrary shapes. The experimental results on synthetic and real data sets indicate that the new index outperforms existing ones.

Generalizability to unseen forgery types is crucial for face forgery detectors. Recent works have made significant progress in terms of generalization by synthetic forgery data augmentation. In this work, we explore another path for improving the generalization. Our goal is to reduce the features that are easy to learn in the training phase, so as to reduce the risk of overfitting on specific forgery types. Specifically, in our method, a teacher network takes as input the face images and generates an attention map of the deep features by a diverse multihead attention ViT. The attention map is used to guide a student network to focus on the low-attended features by reducing the highly-attended deep features. A deep feature mixup strategy is also proposed to synthesize forgeries in the feature domain. Experiments demonstrate that, without data augmentation, our method is able to achieve promising performances on unseen forgeries and highly compressed data.

This paper presents a novel framework for planning in unknown and occluded urban spaces. We specifically focus on turns and intersections where occlusions significantly impact navigability. Our approach uses an inpainting model to fill in a sparse, occluded, semantic lidar point cloud and plans dynamically feasible paths for a vehicle to traverse through the open and inpainted spaces. We demonstrate our approach using a car's lidar data with real-time occlusions, and show that by inpainting occluded areas, we can plan longer paths, with more turn options compared to without inpainting; in addition, our approach more closely follows paths derived from a planner with no occlusions (called the ground truth) compared to other state of the art approaches.

In this work, we investigate improving the generalizability of GAN-generated image detectors by performing data augmentation in the fingerprint domain. Specifically, we first separate the fingerprints and contents of the GAN-generated images using an autoencoder based GAN fingerprint extractor, followed by random perturbations of the fingerprints. Then the original fingerprints are substituted with the perturbed fingerprints and added to the original contents, to produce images that are visually invariant but with distinct fingerprints. The perturbed images can successfully imitate images generated by different GANs to improve the generalization of the detectors, which is demonstrated by the spectra visualization. To our knowledge, we are the first to conduct data augmentation in the fingerprint domain. Our work explores a novel prospect that is distinct from previous works on spatial and frequency domain augmentation. Extensive cross-GAN experiments demonstrate the effectiveness of our method compared to the state-of-the-art methods in detecting fake images generated by unknown GANs.

Our situated environment is full of uncertainty and highly dynamic, thus hindering the widespread adoption of machine-led Intelligent Decision-Making (IDM) in real world scenarios. This means IDM should have the capability of continuously learning new skills and efficiently generalizing across wider applications. IDM benefits from any new approaches and theoretical breakthroughs that exhibit Artificial General Intelligence (AGI) breaking the barriers between tasks and applications. Recent research has well-examined neural architecture, Transformer, as a backbone foundation model and its generalization to various tasks, including computer vision, natural language processing, and reinforcement learning. We therefore argue that a foundation decision model (FDM) can be established by formulating various decision-making tasks as a sequence decoding task using the Transformer architecture; this would be a promising solution to advance the applications of IDM in more complex real world tasks. In this paper, we elaborate on how a foundation decision model improves the efficiency and generalization of IDM. We also discuss potential applications of a FDM in multi-agent game AI, production scheduling, and robotics tasks. Finally, through a case study, we demonstrate our realization of the FDM, DigitalBrain (DB1) with 1.2 billion parameters, which achieves human-level performance over 453 tasks, including text generation, images caption, video games playing, robotic control, and traveling salesman problems. As a foundation decision model, DB1 would be a baby step towards more autonomous and efficient real world IDM applications.