One Transformer Can Understand Both 2D & 3D Molecular Data

Unlike vision and language data which usually has a unique format, molecules can naturally be characterized using different chemical formulations. One can view a molecule as a 2D graph or define it as a collection of atoms located in a 3D space. For molecular representation learning, most previous works designed neural networks only for a particular data format, making the learned models likely to fail for other data formats. We believe a general-purpose neural network model for chemistry should be able to handle molecular tasks across data modalities. To achieve this goal, in this work, we develop a novel Transformer-based Molecular model called Transformer-M, which can take molecular data of 2D or 3D formats as input and generate meaningful semantic representations. Using the standard Transformer as the backbone architecture, Transformer-M develops two separated channels to encode 2D and 3D structural information and incorporate them with the atom features in the network modules. When the input data is in a particular format, the corresponding channel will be activated, and the other will be disabled. By training on 2D and 3D molecular data with properly designed supervised signals, Transformer-M automatically learns to leverage knowledge from different data modalities and correctly capture the representations. We conducted extensive experiments for Transformer-M. All empirical results show that Transformer-M can simultaneously achieve strong performance on 2D and 3D tasks, suggesting its broad applicability. The code and models will be made publicly available at https://github.com/lsj2408/Transformer-M.

Rethinking Lipschitz Neural Networks for Certified L-infinity Robustness

Designing neural networks with bounded Lipschitz constant is a promising way to obtain certifiably robust classifiers against adversarial examples. However, the relevant progress for the important $\ell_\infty$ perturbation setting is rather limited, and a principled understanding of how to design expressive $\ell_\infty$ Lipschitz networks is still lacking. In this paper, we bridge the gap by studying certified $\ell_\infty$ robustness from a novel perspective of representing Boolean functions. We derive two fundamental impossibility results that hold for any standard Lipschitz network: one for robust classification on finite datasets, and the other for Lipschitz function approximation. These results identify that networks built upon norm-bounded affine layers and Lipschitz activations intrinsically lose expressive power even in the two-dimensional case, and shed light on how recently proposed Lipschitz networks (e.g., GroupSort and $\ell_\infty$-distance nets) bypass these impossibilities by leveraging order statistic functions. Finally, based on these insights, we develop a unified Lipschitz network that generalizes prior works, and design a practical version that can be efficiently trained (making certified robust training free). Extensive experiments show that our approach is scalable, efficient, and consistently yields better certified robustness across multiple datasets and perturbation radii than prior Lipschitz networks.

Check and Link: Pairwise Lesion Correspondence Guides Mammogram Mass Detection

Detecting mass in mammogram is significant due to the high occurrence and mortality of breast cancer. In mammogram mass detection, modeling pairwise lesion correspondence explicitly is particularly important. However, most of the existing methods build relatively coarse correspondence and have not utilized correspondence supervision. In this paper, we propose a new transformer-based framework CL-Net to learn lesion detection and pairwise correspondence in an end-to-end manner. In CL-Net, View-Interactive Lesion Detector is proposed to achieve dynamic interaction across candidates of cross views, while Lesion Linker employs the correspondence supervision to guide the interaction process more accurately. The combination of these two designs accomplishes precise understanding of pairwise lesion correspondence for mammograms. Experiments show that CL-Net yields state-of-the-art performance on the public DDSM dataset and our in-house dataset. Moreover, it outperforms previous methods by a large margin in low FPI regime.

PointScatter: Point Set Representation for Tubular Structure Extraction

This paper explores the point set representation for tubular structure extraction tasks. Compared with the traditional mask representation, the point set representation enjoys its flexibility and representation ability, which would not be restricted by the fixed grid as the mask. Inspired by this, we propose PointScatter, an alternative to the segmentation models for the tubular structure extraction task. PointScatter splits the image into scatter regions and parallelly predicts points for each scatter region. We further propose the greedy-based region-wise bipartite matching algorithm to train the network end-to-end and efficiently. We benchmark the PointScatter on four public tubular datasets, and the extensive experiments on tubular structure segmentation and centerline extraction task demonstrate the effectiveness of our approach. Code is available at https://github.com/zhangzhao2022/pointscatter.

Boosting 3D Object Detection via Object-Focused Image Fusion

3D object detection has achieved remarkable progress by taking point clouds as the only input. However, point clouds often suffer from incomplete geometric structures and the lack of semantic information, which makes detectors hard to accurately classify detected objects. In this work, we focus on how to effectively utilize object-level information from images to boost the performance of point-based 3D detector. We present DeMF, a simple yet effective method to fuse image information into point features. Given a set of point features and image feature maps, DeMF adaptively aggregates image features by taking the projected 2D location of the 3D point as reference. We evaluate our method on the challenging SUN RGB-D dataset, improving state-of-the-art results by a large margin (+2.1 mAP@0.25 and +2.3mAP@0.5). Code is available at https://github.com/haoy945/DeMF.

DecoupleNet: Decoupled Network for Domain Adaptive Semantic Segmentation

Unsupervised domain adaptation in semantic segmentation has been raised to alleviate the reliance on expensive pixel-wise annotations. It leverages a labeled source domain dataset as well as unlabeled target domain images to learn a segmentation network. In this paper, we observe two main issues of the existing domain-invariant learning framework. (1) Being distracted by the feature distribution alignment, the network cannot focus on the segmentation task. (2) Fitting source domain data well would compromise the target domain performance. To address these issues, we propose DecoupleNet that alleviates source domain overfitting and enables the final model to focus more on the segmentation task. Furthermore, we put forward Self-Discrimination (SD) and introduce an auxiliary classifier to learn more discriminative target domain features with pseudo labels. Finally, we propose Online Enhanced Self-Training (OEST) to contextually enhance the quality of pseudo labels in an online manner. Experiments show our method outperforms existing state-of-the-art methods, and extensive ablation studies verify the effectiveness of each component. Code is available at https://github.com/dvlab-research/DecoupleNet.

Is $L^2$ Physics-Informed Loss Always Suitable for Training Physics-Informed Neural Network?

The Physics-Informed Neural Network (PINN) approach is a new and promising way to solve partial differential equations using deep learning. The $L^2$ Physics-Informed Loss is the de-facto standard in training Physics-Informed Neural Networks. In this paper, we challenge this common practice by investigating the relationship between the loss function and the approximation quality of the learned solution. In particular, we leverage the concept of stability in the literature of partial differential equation to study the asymptotic behavior of the learned solution as the loss approaches zero. With this concept, we study an important class of high-dimensional non-linear PDEs in optimal control, the Hamilton-Jacobi-Bellman(HJB) Equation, and prove that for general $L^p$ Physics-Informed Loss, a wide class of HJB equation is stable only if $p$ is sufficiently large. Therefore, the commonly used $L^2$ loss is not suitable for training PINN on those equations, while $L^{\infty}$ loss is a better choice. Based on the theoretical insight, we develop a novel PINN training algorithm to minimize the $L^{\infty}$ loss for HJB equations which is in a similar spirit to adversarial training. The effectiveness of the proposed algorithm is empirically demonstrated through experiments.

Voxel Field Fusion for 3D Object Detection

In this work, we present a conceptually simple yet effective framework for cross-modality 3D object detection, named voxel field fusion. The proposed approach aims to maintain cross-modality consistency by representing and fusing augmented image features as a ray in the voxel field. To this end, the learnable sampler is first designed to sample vital features from the image plane that are projected to the voxel grid in a point-to-ray manner, which maintains the consistency in feature representation with spatial context. In addition, ray-wise fusion is conducted to fuse features with the supplemental context in the constructed voxel field. We further develop mixed augmentor to align feature-variant transformations, which bridges the modality gap in data augmentation. The proposed framework is demonstrated to achieve consistent gains in various benchmarks and outperforms previous fusion-based methods on KITTI and nuScenes datasets. Code is made available at https://github.com/dvlab-research/VFF.

Nearly Minimax Optimal Offline Reinforcement Learning with Linear Function Approximation: Single-Agent MDP and Markov Game

Offline reinforcement learning (RL) aims at learning an optimal strategy using a pre-collected dataset without further interactions with the environment. While various algorithms have been proposed for offline RL in the previous literature, the minimax optimal performance has only been (nearly) achieved for tabular Markov decision processes (MDPs). In this paper, we focus on offline RL with linear function approximation and propose two new algorithms, SPEVI+ and SPMVI+, for single-agent MDPs and two-player zero-sum Markov games (MGs), respectively. The proposed algorithms feature carefully crafted data splitting mechanisms and novel variance-reduction pessimistic estimators. Theoretical analysis demonstrates that they are capable of matching the performance lower bounds up to logarithmic factors. As a byproduct, a new performance lower bound is established for MGs, which tightens the existing results. To the best of our knowledge, these are the first computationally efficient and nearly minimax optimal algorithms for offline single-agent MDPs and MGs with linear function approximation.

Why Robust Generalization in Deep Learning is Difficult: Perspective of Expressive Power

It is well-known that modern neural networks are vulnerable to adversarial examples. To mitigate this problem, a series of robust learning algorithms have been proposed. However, although the robust training error can be near zero via some methods, all existing algorithms lead to a high robust generalization error. In this paper, we provide a theoretical understanding of this puzzling phenomenon from the perspective of expressive power for deep neural networks. Specifically, for binary classification problems with well-separated data, we show that, for ReLU networks, while mild over-parameterization is sufficient for high robust training accuracy, there exists a constant robust generalization gap unless the size of the neural network is exponential in the data dimension $d$. Even if the data is linear separable, which means achieving low clean generalization error is easy, we can still prove an $\exp({\Omega}(d))$ lower bound for robust generalization. Moreover, we establish an improved upper bound of $\exp({\mathcal{O}}(k))$ for the network size to achieve low robust generalization error when the data lies on a manifold with intrinsic dimension $k$ ($k \ll d$). Nonetheless, we also have a lower bound that grows exponentially with respect to $k$ -- the curse of dimensionality is inevitable. By demonstrating an exponential separation between the network size for achieving low robust training and generalization error, our results reveal that the hardness of robust generalization may stem from the expressive power of practical models.