Kun Li

Kun Li, Xiantao Cai, Jia Wu et al.

Molecular optimization is a crucial aspect of drug discovery, aimed at refining molecular structures to enhance drug efficacy and minimize side effects, ultimately accelerating the overall drug development process. Many molecular optimization methods have been proposed, significantly advancing drug discovery. These methods primarily on understanding the specific drug target structures or their hypothesized roles in combating diseases. However, challenges such as a limited number of available targets and a difficulty capturing clear structures hinder innovative drug development. In contrast, phenotypic drug discovery (PDD) does not depend on clear target structures and can identify hits with novel and unbiased polypharmacology signatures. As a result, PDD-based molecular optimization can reduce potential safety risks while optimizing phenotypic activity, thereby increasing the likelihood of clinical success. Therefore, we propose a fragment-masked molecular optimization method based on PDD (FMOP). FMOP employs a regression-free diffusion model to conditionally optimize the molecular masked regions, effectively generating new molecules with similar scaffolds. On the large-scale drug response dataset GDSCv2, we optimize the potential molecules across all 985 cell lines. The overall experiments demonstrate that the in-silico optimization success rate reaches 95.4\%, with an average efficacy increase of 7.5\%. Additionally, we conduct extensive ablation and visualization experiments, confirming that FMOP is an effective and robust molecular optimization method. The code is available at: https://anonymous.4open.science/r/FMOP-98C2.

Hendrik Königshof, Kun Li, Christoph Stiller

Image-based 3D object detection is an inevitable part of autonomous driving because cheap onboard cameras are already available in most modern cars. Because of the accurate depth information, currently, most state-of-the-art 3D object detectors heavily rely on LiDAR data. In this paper, we propose a pipeline which lifts the results of existing vision-based 2D algorithms to 3D detections using only cameras as a cost-effective alternative to LiDAR. In contrast to existing approaches, we focus not only on cars but on all types of road users. To the best of our knowledge, we are the first using a 2D CNN to process the point cloud for each 2D detection to keep the computational effort as low as possible. Our evaluation on the challenging KITTI 3D object detection benchmark shows results comparable to state-of-the-art image-based approaches while having a runtime of only a third.

Yihan Hu, Zhuangzhuang Ding, Runzhou Ge et al.

There have been two streams in the 3D detection from point clouds: single-stage methods and two-stage methods. While the former is more computationally efficient, the latter usually provides better detection accuracy. By carefully examining the two-stage approaches, we have found that if appropriately designed, the first stage can produce accurate box regression. In this scenario, the second stage mainly rescores the boxes such that the boxes with better localization get selected. From this observation, we have devised a single-stage anchor-free network that can fulfill these requirements. This network, named AFDetV2, extends the previous work by incorporating a self-calibrated convolution block in the backbone, a keypoint auxiliary supervision, and an IoU prediction branch in the multi-task head. As a result, the detection accuracy is drastically boosted in the single-stage. To evaluate our approach, we have conducted extensive experiments on the Waymo Open Dataset and the nuScenes Dataset. We have observed that our AFDetV2 achieves the state-of-the-art results on these two datasets, superior to all the prior arts, including both the single-stage and the two-stage 3D detectors. AFDetV2 won the 1st place in the Real-Time 3D Detection of the Waymo Open Dataset Challenge 2021. In addition, a variant of our model AFDetV2-Base was entitled the "Most Efficient Model" by the Challenge Sponsor, showing a superior computational efficiency. To demonstrate the generality of this single-stage method, we have also applied it to the first stage of the two-stage networks. Without exception, the results show that with the strengthened backbone and the rescoring approach, the second stage refinement is no longer needed.

Runzhou Ge, Zhuangzhuang Ding, Yihan Hu et al.

In this report, we introduce our winning solution to the Real-time 3D Detection and also the "Most Efficient Model" in the Waymo Open Dataset Challenges at CVPR 2021. Extended from our last year's award-winning model AFDet, we have made a handful of modifications to the base model, to improve the accuracy and at the same time to greatly reduce the latency. The modified model, named as AFDetV2, is featured with a lite 3D Feature Extractor, an improved RPN with extended receptive field and an added sub-head that produces an IoU-aware confidence score. These model enhancements, together with enriched data augmentation, stochastic weights averaging, and a GPU-based implementation of voxelization, lead to a winning accuracy of 73.12 mAPH/L2 for our AFDetV2 with a latency of 60.06 ms, and an accuracy of 72.57 mAPH/L2 for our AFDetV2-base, entitled as the "Most Efficient Model" by the challenge sponsor, with a winning latency of 55.86 ms.