最近，机器学习（ML）电位的发展使得以量子力学（QM）模型的精度进行大规模和长期分子模拟成为可能。但是，对于高水平的QM方法，例如在元gga级和/或具有精确交换的密度函数理论（DFT），量子蒙特卡洛等，生成足够数量的用于训练的数据由于其高成本，计算挑战性。在这项工作中，我们证明了基于ML的DFT模型Deep Kohn-Sham（Deepks）可以在很大程度上缓解这个问题。 DeepKS采用计算高效的基于神经网络的功能模型来构建在廉价DFT模型上添加的校正项。在训练后，DeepKs提供了与高级QM方法相比，具有紧密匹配的能量和力，但是所需的训练数据的数量是比训练可靠的ML潜力所需的数量级要小。因此，DeepKs可以用作昂贵的QM型号和ML电位之间的桥梁：一个人可以生成相当数量的高准确性QM数据来训练DeepKs模型，然后使用DeepKs型号来标记大量的配置以标记训练ML潜力。该周期系统方案在DFT软件包算盘中实施，该计划是开源的，可以在各种应用程序中使用。

在本文中，我们开发了一种新的虚拟队列在线在线凸优化（OCO）问题，具有长期和时变的约束，并对动态遗憾和约束违规进行性能分析。我们设计了一种新的Dual变量的新更新规则以及将时间变化约束函数的新方法集成到双变量中。据我们所知，我们的算法是第一个免费算法，可以同时实现Sublinear动态遗憾和约束违规。我们所提出的算法还优于最先进的结果，例如，在许多方面，例如，我们的算法不需要替换条件。同时，对于一组实际和广泛研究的约束oco问题，其中连续约束的变化在跨时时间流畅，我们的算法实现了$ O（1）$约束违规。此外，我们将算法和分析扩展到案例时，当时地平线$ T $未知。最后，进行了数值实验以验证我们算法的理论保证，并概述了我们提出的框架的一些应用。

In this paper, we propose a robust 3D detector, named Cross Modal Transformer (CMT), for end-to-end 3D multi-modal detection. Without explicit view transformation, CMT takes the image and point clouds tokens as inputs and directly outputs accurate 3D bounding boxes. The spatial alignment of multi-modal tokens is performed implicitly, by encoding the 3D points into multi-modal features. The core design of CMT is quite simple while its performance is impressive. CMT obtains 73.0% NDS on nuScenes benchmark. Moreover, CMT has a strong robustness even if the LiDAR is missing. Code will be released at https://github.com/junjie18/CMT.

Dataset distillation has emerged as a prominent technique to improve data efficiency when training machine learning models. It encapsulates the knowledge from a large dataset into a smaller synthetic dataset. A model trained on this smaller distilled dataset can attain comparable performance to a model trained on the original training dataset. However, the existing dataset distillation techniques mainly aim at achieving the best trade-off between resource usage efficiency and model utility. The security risks stemming from them have not been explored. This study performs the first backdoor attack against the models trained on the data distilled by dataset distillation models in the image domain. Concretely, we inject triggers into the synthetic data during the distillation procedure rather than during the model training stage, where all previous attacks are performed. We propose two types of backdoor attacks, namely NAIVEATTACK and DOORPING. NAIVEATTACK simply adds triggers to the raw data at the initial distillation phase, while DOORPING iteratively updates the triggers during the entire distillation procedure. We conduct extensive evaluations on multiple datasets, architectures, and dataset distillation techniques. Empirical evaluation shows that NAIVEATTACK achieves decent attack success rate (ASR) scores in some cases, while DOORPING reaches higher ASR scores (close to 1.0) in all cases. Furthermore, we conduct a comprehensive ablation study to analyze the factors that may affect the attack performance. Finally, we evaluate multiple defense mechanisms against our backdoor attacks and show that our attacks can practically circumvent these defense mechanisms.

Automatic music generation with artificial intelligence typically requires a large amount of data which is hard to obtain for many less common genres and musical instruments. To tackle this issue, we present ongoing work and preliminary findings on the possibility for deep models to transfer knowledge from language to music, by finetuning large language models pre-trained on a massive text corpus on only hundreds of MIDI files of drum performances. We show that by doing so, one of the largest, state-of-the-art models (GPT3) is capable of generating reasonable drum grooves, while models that are not pre-trained (Transformer) shows no such ability beyond naive repetition. Evaluating generated music is a challenging task, more so is evaluating drum grooves with little precedence in literature. Hence, we propose a tailored structural evaluation method and analyze drum grooves produced by GPT3 compared to those played by human professionals, exposing the strengths and weaknesses of such generation by language-to-music transfer. Our findings suggest that language-to-music transfer learning with large language models is viable and promising.

Few Shot Instance Segmentation (FSIS) requires models to detect and segment novel classes with limited several support examples. In this work, we explore a simple yet unified solution for FSIS as well as its incremental variants, and introduce a new framework named Reference Twice (RefT) to fully explore the relationship between support/query features based on a Transformer-like framework. Our key insights are two folds: Firstly, with the aid of support masks, we can generate dynamic class centers more appropriately to re-weight query features. Secondly, we find that support object queries have already encoded key factors after base training. In this way, the query features can be enhanced twice from two aspects, i.e., feature-level and instance-level. In particular, we firstly design a mask-based dynamic weighting module to enhance support features and then propose to link object queries for better calibration via cross-attention. After the above steps, the novel classes can be improved significantly over our strong baseline. Additionally, our new framework can be easily extended to incremental FSIS with minor modification. When benchmarking results on the COCO dataset for FSIS, gFSIS, and iFSIS settings, our method achieves a competitive performance compared to existing approaches across different shots, e.g., we boost nAP by noticeable +8.2/+9.4 over the current state-of-the-art FSIS method for 10/30-shot. We further demonstrate the superiority of our approach on Few Shot Object Detection. Code and model will be available.

Graph Neural Networks (GNNs) have shown satisfying performance on various graph learning tasks. To achieve better fitting capability, most GNNs are with a large number of parameters, which makes these GNNs computationally expensive. Therefore, it is difficult to deploy them onto edge devices with scarce computational resources, e.g., mobile phones and wearable smart devices. Knowledge Distillation (KD) is a common solution to compress GNNs, where a light-weighted model (i.e., the student model) is encouraged to mimic the behavior of a computationally expensive GNN (i.e., the teacher GNN model). Nevertheless, most existing GNN-based KD methods lack fairness consideration. As a consequence, the student model usually inherits and even exaggerates the bias from the teacher GNN. To handle such a problem, we take initial steps towards fair knowledge distillation for GNNs. Specifically, we first formulate a novel problem of fair knowledge distillation for GNN-based teacher-student frameworks. Then we propose a principled framework named RELIANT to mitigate the bias exhibited by the student model. Notably, the design of RELIANT is decoupled from any specific teacher and student model structures, and thus can be easily adapted to various GNN-based KD frameworks. We perform extensive experiments on multiple real-world datasets, which corroborates that RELIANT achieves less biased GNN knowledge distillation while maintaining high prediction utility.

This paper focuses on designing efficient models with low parameters and FLOPs for dense predictions. Even though CNN-based lightweight methods have achieved stunning results after years of research, trading-off model accuracy and constrained resources still need further improvements. This work rethinks the essential unity of efficient Inverted Residual Block in MobileNetv2 and effective Transformer in ViT, inductively abstracting a general concept of Meta-Mobile Block, and we argue that the specific instantiation is very important to model performance though sharing the same framework. Motivated by this phenomenon, we deduce a simple yet efficient modern \textbf{I}nverted \textbf{R}esidual \textbf{M}obile \textbf{B}lock (iRMB) for mobile applications, which absorbs CNN-like efficiency to model short-distance dependency and Transformer-like dynamic modeling capability to learn long-distance interactions. Furthermore, we design a ResNet-like 4-phase \textbf{E}fficient \textbf{MO}del (EMO) based only on a series of iRMBs for dense applications. Massive experiments on ImageNet-1K, COCO2017, and ADE20K benchmarks demonstrate the superiority of our EMO over state-of-the-art methods, \eg, our EMO-1M/2M/5M achieve 71.5, 75.1, and 78.4 Top-1 that surpass \textbf{SoTA} CNN-/Transformer-based models, while trading-off the model accuracy and efficiency well.

Learning feature interactions is the key to success for the large-scale CTR prediction and recommendation. In practice, handcrafted feature engineering usually requires exhaustive searching. In order to reduce the high cost of human efforts in feature engineering, researchers propose several deep neural networks (DNN)-based approaches to learn the feature interactions in an end-to-end fashion. However, existing methods either do not learn both vector-wise interactions and bit-wise interactions simultaneously, or fail to combine them in a controllable manner. In this paper, we propose a new model, xDeepInt, based on a novel network architecture called polynomial interaction network (PIN) which learns higher-order vector-wise interactions recursively. By integrating subspace-crossing mechanism, we enable xDeepInt to balance the mixture of vector-wise and bit-wise feature interactions at a bounded order. Based on the network architecture, we customize a combined optimization strategy to conduct feature selection and interaction selection. We implement the proposed model and evaluate the model performance on three real-world datasets. Our experiment results demonstrate the efficacy and effectiveness of xDeepInt over state-of-the-art models. We open-source the TensorFlow implementation of xDeepInt: https://github.com/yanyachen/xDeepInt.

As one of the prevalent methods to achieve automation systems, Imitation Learning (IL) presents a promising performance in a wide range of domains. However, despite the considerable improvement in policy performance, the corresponding research on the explainability of IL models is still limited. Inspired by the recent approaches in explainable artificial intelligence methods, we proposed a model-agnostic explaining framework for IL models called R2RISE. R2RISE aims to explain the overall policy performance with respect to the frames in demonstrations. It iteratively retrains the black-box IL model from the randomized masked demonstrations and uses the conventional evaluation outcome environment returns as the coefficient to build an importance map. We also conducted experiments to investigate three major questions concerning frames' importance equality, the effectiveness of the importance map, and connections between importance maps from different IL models. The result shows that R2RISE successfully distinguishes important frames from the demonstrations.