Geometric-Facilitated Denoising Diffusion Model for 3D Molecule Generation

Denoising diffusion models have shown great potential in multiple research areas. Existing diffusion-based generative methods on de novo 3D molecule generation face two major challenges. Since majority heavy atoms in molecules allow connections to multiple atoms through single bonds, solely using pair-wise distance to model molecule geometries is insufficient. Therefore, the first one involves proposing an effective neural network as the denoising kernel that is capable to capture complex multi-body interatomic relationships and learn high-quality features. Due to the discrete nature of graphs, mainstream diffusion-based methods for molecules heavily rely on predefined rules and generate edges in an indirect manner. The second challenge involves accommodating molecule generation to diffusion and accurately predicting the existence of bonds. In our research, we view the iterative way of updating molecule conformations in diffusion process is consistent with molecular dynamics and introduce a novel molecule generation method named Geometric-Facilitated Molecular Diffusion (GFMDiff). For the first challenge, we introduce a Dual-Track Transformer Network (DTN) to fully excevate global spatial relationships and learn high quality representations which contribute to accurate predictions of features and geometries. As for the second challenge, we design Geometric-Facilitated Loss (GFLoss) which intervenes the formation of bonds during the training period, instead of directly embedding edges into the latent space. Comprehensive experiments on current benchmarks demonstrate the superiority of GFMDiff.

Technical Report for Argoverse Challenges on 4D Occupancy Forecasting

This report presents our Le3DE2E_Occ solution for 4D Occupancy Forecasting in Argoverse Challenges at CVPR 2023 Workshop on Autonomous Driving (WAD). Our solution consists of a strong LiDAR-based Bird's Eye View (BEV) encoder with temporal fusion and a two-stage decoder, which combines a DETR head and a UNet decoder. The solution was tested on the Argoverse 2 sensor dataset to evaluate the occupancy state 3 seconds in the future. Our solution achieved 18% lower L1 Error (3.57) than the baseline and got the 1 place on the 4D Occupancy Forecasting task in Argoverse Challenges at CVPR 2023.

Technical Report for Argoverse Challenges on Unified Sensor-based Detection, Tracking, and Forecasting

This report presents our Le3DE2E solution for unified sensor-based detection, tracking, and forecasting in Argoverse Challenges at CVPR 2023 Workshop on Autonomous Driving (WAD). We propose a unified network that incorporates three tasks, including detection, tracking, and forecasting. This solution adopts a strong Bird's Eye View (BEV) encoder with spatial and temporal fusion and generates unified representations for multi-tasks. The solution was tested in the Argoverse 2 sensor dataset to evaluate the detection, tracking, and forecasting of 26 object categories. We achieved 1st place in Detection, Tracking, and Forecasting on the E2E Forecasting track in Argoverse Challenges at CVPR 2023 WAD.

Finding Dynamics Preserving Adversarial Winning Tickets

Modern deep neural networks (DNNs) are vulnerable to adversarial attacks and adversarial training has been shown to be a promising method for improving the adversarial robustness of DNNs. Pruning methods have been considered in adversarial context to reduce model capacity and improve adversarial robustness simultaneously in training. Existing adversarial pruning methods generally mimic the classical pruning methods for natural training, which follow the three-stage 'training-pruning-fine-tuning' pipelines. We observe that such pruning methods do not necessarily preserve the dynamics of dense networks, making it potentially hard to be fine-tuned to compensate the accuracy degradation in pruning. Based on recent works of \textit{Neural Tangent Kernel} (NTK), we systematically study the dynamics of adversarial training and prove the existence of trainable sparse sub-network at initialization which can be trained to be adversarial robust from scratch. This theoretically verifies the \textit{lottery ticket hypothesis} in adversarial context and we refer such sub-network structure as \textit{Adversarial Winning Ticket} (AWT). We also show empirical evidences that AWT preserves the dynamics of adversarial training and achieve equal performance as dense adversarial training.