大型未标记语料库上的预训练的变压器语言模型已产生了最新的最先进的结果，从而导致了自然语言处理，有机分子设计和蛋白质序列的产生。但是，尚未应用这种模型来学习无机材料的组成模式。在这里，我们使用在ICSD，OQMD中存放的材料和材料项目数据库中扩展的公式培训了七种现代变压器模型（GPT，GPT-2，GPT-2，GPT-NEO，GPT-NEO，GPT-J，BLMM，BART和ROBERTA） 。六个不同的数据集，具有/输出非电荷 - 中性或平衡的电负性样品用于对性能进行基准测试，并发现现代变压器模型的产生偏见，以生成材料组成的生成设计。我们的广泛实验表明，基于因果语言模型的材料变形金刚可以产生高达97.54 \％的化学有效材料组合物，即充电中性，而91.40 \％的电负性平衡，与基线相比，它的富集高6倍以上伪随机抽样算法。这些模型还表现出了很高的新颖性，并且它们在新材料发现中的潜力已经证明了它们的能力恢复了留出的材料。我们还发现，可以通过使用精选的训练集（例如高带盖材料）训练模型来量身定制生成的样品的性能。我们的实验还表明，不同模型在生成样品的属性方面都有自己的喜好，并且其运行时间复杂性差异很大。我们已经应用了材料变压器模型来发现一套使用DFT计算验证的新材料。

神经网络是通用函数近似器，尽管过度参数过多，但已知可以很好地概括。我们从神经网络的光谱偏置的角度研究了这种现象。我们的贡献是两个方面。首先，我们通过利用与有限元方法理论的联系来为Relu神经网络的光谱偏置提供理论解释。其次，基于该理论，我们预测将激活函数切换到分段线性B-Spline（即HAT函数）将消除这种频谱偏置，我们在各种设置中进行经验验证。我们的经验研究还表明，使用随机梯度下降和ADAM对具有HAT激活功能的神经网络进行了更快的训练。结合以前的工作表明，HAT激活功能还提高了图像分类任务的概括精度，这表明使用HAT激活在某些问题上具有重大优势。

物理信息的神经网络（PINN）已证明是解决部分微分方程（PDE）的前进和反问题的有效工具。 PINN将PDE嵌入神经网络的丢失中，并在一组散射的残留点上评估该PDE损失。这些点的分布对于PINN的性能非常重要。但是，在现有的针对PINN的研究中，仅使用了一些简单的残留点抽样方法。在这里，我们介绍了两类采样的全面研究：非自适应均匀抽样和适应性非均匀抽样。我们考虑了六个均匀的采样，包括（1）稳定的均匀网格，（2）均匀随机采样，（3）拉丁语超立方体采样，（4）Halton序列，（5）Hammersley序列和（6）Sobol序列。我们还考虑了用于均匀抽样的重采样策略。为了提高采样效率和PINN的准确性，我们提出了两种新的基于残余的自适应抽样方法：基于残留的自适应分布（RAD）和基于残留的自适应改进，并具有分布（RAR-D），它们会动态地改善基于训练过程中PDE残差的剩余点。因此，我们总共考虑了10种不同的采样方法，包括6种非自适应均匀抽样，重采样的均匀抽样，两种提议的自适应抽样和现有的自适应抽样。我们广泛测试了这些抽样方法在许多设置中的四个正向问题和两个反问题的性能。我们在本研究中介绍的数值结果总结了6000多个PINN的模拟。我们表明，RAD和RAR-D的提议的自适应采样方法显着提高了PINN的准确性，其残留点较少。在这项研究中获得的结果也可以用作选择抽样方法的实用指南。

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.