United States

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on intermediate variables such as the potential energy or force fields to update atomic positions, which requires additional computations to perform back-propagation. To waive this requirement, we propose a novel model called DiffMD by directly estimating the gradient of the log density of molecular conformations. DiffMD relies on a score-based denoising diffusion generative model that perturbs the molecular structure with a conditional noise depending on atomic accelerations and treats conformations at previous timeframes as the prior distribution for sampling}. Another challenge of modeling such a conformation generation process is that a molecule is kinetic instead of static, which no prior works have strictly studied. To solve this challenge, we propose an equivariant geometric Transformer as the score function in the diffusion process to calculate corresponding gradients. It incorporates the directions and velocities of atomic motions via 3D spherical Fourier-Bessel representations. With multiple architectural improvements, we outperform state-of-the-art baselines on MD17 and isomers of C7O2H10 datasets. This work contributes to accelerating material and drug discovery.

AAAI 2023

DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations

diffusion denoise generative models

molecular dynamics

geometric deep learning

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-23 is the Thirty-Seventh AAAI Conference on Artificial Intelligence. The theme of this conference is to create collaborative bridges within and beyond AI. Like previous AAAI conferences, AAAI-23 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and two new activities: a Bridge Program and a Lab Program. Many of these activities are tailored to the theme of bridges and all are selected according to the highest standards, with additional programs for students and young researchers. 
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The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines.

poster

Pruning has been an effective solution to reduce the number of computations and the memory requirement in deep learning.
The pruning unit plays an important role in exploiting the GPU resources efficiently. 
The filter is proposed as a simple pruning unit of structured pruning.
However, since the filter is quite large as pruning unit, the accuracy drop is considerable with a high pruning ratio.
GPU rearranges the weight and input tensors into tiles (blocks) for efficient computation. 
To fully utilize GPU resources, this tile structure should be considered, which is the goal of block pruning. 
However, previous block pruning prunes both row vectors and column vectors. 
Pruning of row vectors in a tile corresponds to filter pruning, and it also interferes with column-wise block pruning of the following layer.
In contrast, column vectors are much smaller than row vectors and can achieve lower accuracy drop.
Additionally, if the pruning ratio for each tile is different,
GPU utilization can be limited by imbalanced workloads by irregular-sized blocks.
The same pruning ratio for the weight tiles processed in parallel enables the actual inference process to fully utilize the resources without idle time.
This paper proposes balanced column-wise block pruning, named BCBP, to satisfy two conditions: the column-wise minimal size of the pruning unit and balanced workloads. 
We demonstrate that BCBP is superior to previous pruning methods through comprehensive experiments.

Balanced Column-Wise Block Pruning for Maximizing GPU Parallelism

Weakly supervised detection of anomalies in surveillance videos is a challenging task. Going beyond existing works that have deficient capabilities to localize anomalies in long videos, we propose a novel glance and focus network to effectively integrate spatial-temporal information for accurate anomaly detection. In addition, we empirically found that existing approaches that use feature magnitudes to represent the degree of anomalies typically ignore the effects of scene variations, and hence result in sub-optimal performance due to the inconsistency of feature magnitudes across scenes. To address this issue, we propose the Feature Amplification Mechanism and a Magnitude Contrastive Loss to enhance the discriminativeness of feature magnitudes for detecting anomalies. Experimental results on two large-scale benchmarks UCF-Crime and XD-Violence manifest that our method outperforms state-of-the-art approaches.

MGFN : Magnitude-Contrastive Glance-and-Focus Network for Weakly-Supervised Video Anomaly Detection

The creation of a parameterized stylized character involves careful selection of numerous parameters, also known as the "avatar vectors" that can be interpreted by the avatar engine. Existing unsupervised avatar vector estimation methods that auto-create avatars for users, however, often fail to work because of the domain gap between realistic faces and stylized avatar images. To this end, we propose SwiftAvatar, a novel avatar auto-creation framework that is evidently superior to previous works. SwiftAvatar introduces dual-domain generators to create pairs of realistic faces and avatar images using shared latent codes. The latent codes can then be bridged with the avatar vectors as pairs, by performing GAN inversion on the avatar images rendered from the engine using avatar vectors. Through this way, we are able to synthesize paired data in high-quality as many as possible, consisting of avatar vectors and their corresponding realistic faces. We also propose semantic augmentation to improve the diversity of synthesis. Finally, a light-weight avatar vector estimator is trained on the synthetic pairs to implement efficient auto-creation. Our experiments demonstrate the effectiveness and efficiency of SwiftAvatar on two different avatar engines. The superiority and advantageous flexibility of SwiftAvatar are also verified in both subjective and objective evaluations.

SwiftAvatar: Efficient Auto-Creation of Parameterized Stylized Character on Arbitrary Avatar Engines

Gaze estimator computes the gaze direction based on face images. Most existing gaze estimation methods perform well under within-dataset settings, but can not generalize to unseen domains. In particular, the ground-truth labels in unseen domain are often unavailable. In this paper, we propose a new domain generalization method based on gaze-consistent features. Our idea is to consider the gaze-irrelevant factors as unfavorable interference and disturb the training data against them, so that the model cannot fit to these gaze-irrelevant factors, instead, only fits to the gaze-consistent features. To this end, we first disturb the training data via adversarial attack or data augmentation based on the gaze-irrelevant factors, i.e., identity, expression, illumination and tone. Then we extract the gaze-consistent features by aligning the gaze features from disturbed data with non-disturbed gaze features. Experimental results show that our proposed method achieves state-of-the-art performance on gaze domain generalization task. Furthermore, our proposed method also improves domain adaption performance on gaze estimation. Our work provides new insight on gaze domain generalization task.

Learning a Generalized Gaze Estimator from Gaze-Consistent Feature

Despite the excellent performance, deep neural networks (DNNs) have been shown to be vulnerable to adversarial examples. Besides, these examples are often transferable among different models. In other words, the same adversarial example can fool multiple models with different architectures at the same time. Based on this property, many black-box transfer-based attack techniques have been developed. However, current transfer-based attacks generally focus on the cross-architecture setting, where the attacker has access to the training data of the target model, which is not guaranteed in realistic situations. In this paper, we design a Cross-Domain Transfer-Based Attack (CDTA), which works in the cross-domain scenario. In this setting, attackers have no information about the target model, such as its architecture and training data. Specifically, we propose a contrastive spectral training method to train a feature extractor on a source domain (e.g., ImageNet) and use it to craft adversarial examples on target domains (e.g., Oxford 102 Flower). Our method corrupts the semantic information of the benign image by scrambling the outputs of both the intermediate feature layers and the final layer of the feature extractor. We evaluate CDTA with 16 target deep models on four datasets with widely varying styles. The results confirm that, in terms of the attack success rate, our approach can consistently outperform the state-of-the-art baselines by an average of 11.45% across all target models. Our code is available at https://github.com/LiulietLee/CDTA.

CDTA: A Cross-Domain Transfer-Based Attack with Contrastive Learning

In the scene of self-supervised graph learning, Mutual Information (MI) was recently introduced for graph encoding to generate robust node embeddings. A successful representative is Deep Graph Infomax (DGI), which essentially operates on the space of node features but ignores topological structures, and just considers global graph summary. In this paper, we present an effective model called Deep Graph Structural Infomax (DGSI) to learn node representation. We explore to derive the structural mutual information from the perspective of Information Bottleneck (IB), which defines a trade-off between the sufficiency and minimality of representation on the condition of the topological structure preservation. Intuitively, the derived constraints formally maximize the structural mutual information both edge-wise and local neighborhood-wise. Besides, we develop a general framework that incorporates the global representational mutual information, local representational mutual information, and sufficient structural information into the node representation. Essentially, our DGSI extends DGI and could capture more fine-grained semantic information as well as beneficial structural information in a self-supervised manner, thereby improving node representation and further boosting the learning performance. Extensive experiments on different types of datasets demonstrate the effectiveness and superiority of the proposed method.

Deep Graph Structural Infomax

One major limitation of CNNs is that they are vulnerable to adversarial attacks. Currently, adversarial robustness in neural networks is commonly optimized with respect to a small pre-selected adversarial noise strength, causing them to have potentially limited performance when under attack by larger adversarial noises in real-world scenarios. In this research, we aim to find Neural Architectures that have improved robustness on a wide range of adversarial noise strengths through Neural Architecture Search. In detail, we propose a lightweight Adversarial Noise Estimator to reduce the high cost of generating adversarial noise with respect to different strengths. Besides, we construct an Efficient Wide Spectrum Searcher to reduce the cost of adjusting network architecture with the large adversarial validation set during the search. With the two components proposed, the number of adversarial noise strengths searched can be increased significantly while having a limited increase in search time. Extensive experiments on benchmark datasets such as CIFAR and ImageNet demonstrate that with a significantly richer search signal in robustness, our method can find architectures with improved overall robustness while having a limited impact on natural accuracy and around 40% reduction in search time compared with the naive approach of searching. Codes available at: https://github.com/zhicheng2T0/Wsr-NAS.git

Neural Architecture Search for Wide Spectrum Adversarial Robustness

3D automatic annotation has received increased attention since manually annotating 3D point clouds is laborious. However, existing methods are usually complicated, e.g., pipelined training for 3D foreground/background segmentation, cylindrical object proposals and point completion. Furthermore, they often overlook the inter-object feature correlation that is particularly informative to hard samples for 3D annotation. 
To this end, we propose a simple yet effective end-to-end Context-Aware Transformer (CAT) as an automated 3D-box labeler to generate precise 3D box annotations from 2D boxes, trained with a small number of human annotations. We adopt the general encoder-decoder architecture, where the CAT encoder consists of an intra-object encoder (local) and an inter-object encoder (global), performing self-attention along the sequence and batch dimensions, respectively. The former models intra-object interactions among points and the latter extracts feature relations among different objects, thus boosting scene-level understanding.
Via local and global encoders, CAT can generate high-quality 3D box annotations with a streamlined workflow, allowing it to outperform existing state-of-the-arts by up to 1.79% 3D AP on the hard task of the KITTI test set.

Context-Aware Transformer for 3D Point Cloud Automatic Annotation

The Datalog query language can express several powerful recursive properties, often crucial in real-world scenarios. While answering such queries is feasible over relational databases, the picture changes dramatically when data is enriched with intensional knowledge. It is indeed well-known that answering Datalog queries is undecidable already over lightweight knowledge bases (KBs) of the DL-Lite family. To overcome this issue, we propose a new query language based on Disjunctive Datalog rules combined with a modal epistemic operator. Rules in this language interact with the queried KB exclusively via the epistemic operator, thus extracting only the information true in every model of the KB. This form of interaction is crucial for not falling into undecidability. The contribution provided by this paper is threefold. First, we illustrate the syntax and the semantics of the novel query language. Second, we study the expressive power of different fragments of our new language and compare it with Disjunctive Datalog and its variants. Third, we outline the precise data complexity of answering queries in our new language over KBs expressed in various well-known formalisms.

Epistemic Disjunctive Datalog for Querying Knowledge Bases

Many real-world sequential decision problems can be decomposed into processes with independent dynamics that are coupled via the action structure. I discuss recent work on such problems and future directions.

DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations

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