神经表示是表示形状的流行，因为它们可以学习形式传感器数据，并用于数据清理，模型完成，形状编辑和形状合成。当前的神经表示形式可以归类为对单个对象实例的过度拟合或表示对象集合。但是，都不允许对神经场景表示的准确编辑：一方面，过度拟合对象实现高度准确的重建的方法，但不能推广到看不见的对象配置，因此无法支持编辑；另一方面，代表具有变化的对象家族的方法确实概括了，但仅产生近似重建。我们建议Neuform使用最适合每个形状区域的一个：可靠数据的过拟合表示，以及可靠的可用数据以及其他任何地方的可推广表示形式，以适应过度拟合和可推广表示的优势。我们通过精心设计的体系结构和一种将两个表示网络权重融合在一起的方法，避免接缝和其他工件。我们展示了成功重新配置人类设计的形状的部分，例如椅子，表和灯，同时保留语义完整性和过度拟合形状表示的准确性。我们与两个最先进的竞争对手进行了比较，并在合理性和结果编辑的忠诚度方面取得了明显的改善。

使用单视图2D照片仅集合，无监督的高质量多视图 - 一致的图像和3D形状一直是一个长期存在的挑战。现有的3D GAN是计算密集型的，也是没有3D-一致的近似;前者限制了所生成的图像的质量和分辨率，并且后者对多视图一致性和形状质量产生不利影响。在这项工作中，我们提高了3D GAN的计算效率和图像质量，而无需依赖这些近似。为此目的，我们介绍了一种表现力的混合明确隐式网络架构，与其他设计选择一起，不仅可以实时合成高分辨率多视图一致图像，而且还产生高质量的3D几何形状。通过解耦特征生成和神经渲染，我们的框架能够利用最先进的2D CNN生成器，例如Stylega2，并继承它们的效率和表现力。在其他实验中，我们展示了与FFHQ和AFHQ猫的最先进的3D感知合成。

Proteins are fundamental biological entities that play a key role in life activities. The amino acid sequences of proteins can be folded into stable 3D structures in the real physicochemical world, forming a special kind of sequence-structure data. With the development of Artificial Intelligence (AI) techniques, Protein Representation Learning (PRL) has recently emerged as a promising research topic for extracting informative knowledge from massive protein sequences or structures. To pave the way for AI researchers with little bioinformatics background, we present a timely and comprehensive review of PRL formulations and existing PRL methods from the perspective of model architectures, pretext tasks, and downstream applications. We first briefly introduce the motivations for protein representation learning and formulate it in a general and unified framework. Next, we divide existing PRL methods into three main categories: sequence-based, structure-based, and sequence-structure co-modeling. Finally, we discuss some technical challenges and potential directions for improving protein representation learning. The latest advances in PRL methods are summarized in a GitHub repository https://github.com/LirongWu/awesome-protein-representation-learning.

Solving partial differential equations is difficult. Recently proposed neural resolution-invariant models, despite their effectiveness and efficiency, usually require equispaced spatial points of data. However, sampling in spatial domain is sometimes inevitably non-equispaced in real-world systems, limiting their applicability. In this paper, we propose a Non-equispaced Fourier PDE Solver (\textsc{NFS}) with adaptive interpolation on resampled equispaced points and a variant of Fourier Neural Operators as its components. Experimental results on complex PDEs demonstrate its advantages in accuracy and efficiency. Compared with the spatially-equispaced benchmark methods, it achieves superior performance with $42.85\%$ improvements on MAE, and is able to handle non-equispaced data with a tiny loss of accuracy. Besides, to our best knowledge, \textsc{NFS} is the first ML-based method with mesh invariant inference ability to successfully model turbulent flows in non-equispaced scenarios, with a minor deviation of the error on unseen spatial points.

Generating molecules that bind to specific proteins is an important but challenging task in drug discovery. Previous works usually generate atoms in an auto-regressive way, where element types and 3D coordinates of atoms are generated one by one. However, in real-world molecular systems, the interactions among atoms in an entire molecule are global, leading to the energy function pair-coupled among atoms. With such energy-based consideration, the modeling of probability should be based on joint distributions, rather than sequentially conditional ones. Thus, the unnatural sequentially auto-regressive modeling of molecule generation is likely to violate the physical rules, thus resulting in poor properties of the generated molecules. In this work, a generative diffusion model for molecular 3D structures based on target proteins as contextual constraints is established, at a full-atom level in a non-autoregressive way. Given a designated 3D protein binding site, our model learns the generative process that denoises both element types and 3D coordinates of an entire molecule, with an equivariant network. Experimentally, the proposed method shows competitive performance compared with prevailing works in terms of high affinity with proteins and appropriate molecule sizes as well as other drug properties such as drug-likeness of the generated molecules.

Since the recent success of Vision Transformers (ViTs), explorations toward transformer-style architectures have triggered the resurgence of modern ConvNets. In this work, we explore the representation ability of DNNs through the lens of interaction complexities. We empirically show that interaction complexity is an overlooked but essential indicator for visual recognition. Accordingly, a new family of efficient ConvNets, named MogaNet, is presented to pursue informative context mining in pure ConvNet-based models, with preferable complexity-performance trade-offs. In MogaNet, interactions across multiple complexities are facilitated and contextualized by leveraging two specially designed aggregation blocks in both spatial and channel interaction spaces. Extensive studies are conducted on ImageNet classification, COCO object detection, and ADE20K semantic segmentation tasks. The results demonstrate that our MogaNet establishes new state-of-the-art over other popular methods in mainstream scenarios and all model scales. Typically, the lightweight MogaNet-T achieves 80.0\% top-1 accuracy with only 1.44G FLOPs using a refined training setup on ImageNet-1K, surpassing ParC-Net-S by 1.4\% accuracy but saving 59\% (2.04G) FLOPs.

Recent years have witnessed great success in handling graph-related tasks with Graph Neural Networks (GNNs). Despite their great academic success, Multi-Layer Perceptrons (MLPs) remain the primary workhorse for practical industrial applications. One reason for this academic-industrial gap is the neighborhood-fetching latency incurred by data dependency in GNNs, which make it hard to deploy for latency-sensitive applications that require fast inference. Conversely, without involving any feature aggregation, MLPs have no data dependency and infer much faster than GNNs, but their performance is less competitive. Motivated by these complementary strengths and weaknesses, we propose a Graph Self-Distillation on Neighborhood (GSDN) framework to reduce the gap between GNNs and MLPs. Specifically, the GSDN framework is based purely on MLPs, where structural information is only implicitly used as prior to guide knowledge self-distillation between the neighborhood and the target, substituting the explicit neighborhood information propagation as in GNNs. As a result, GSDN enjoys the benefits of graph topology-awareness in training but has no data dependency in inference. Extensive experiments have shown that the performance of vanilla MLPs can be greatly improved with self-distillation, e.g., GSDN improves over stand-alone MLPs by 15.54\% on average and outperforms the state-of-the-art GNNs on six datasets. Regarding inference speed, GSDN infers 75X-89X faster than existing GNNs and 16X-25X faster than other inference acceleration methods.

时间点过程（TPP）通常用于模拟具有出现时间戳的异步事件序列，并由以历史影响为条件的概率模型揭示。尽管以前的许多作品通过最大程度地提高了TPP模型的“合适性”，但它们的预测性能不令人满意，这意味着模型产生的时间戳与真实的观察相距甚远。最近，诸如DENOTO扩散和得分匹配模型之类的深层生成模型通过证明其生成高质量样本的能力，在图像生成任务方面取得了巨大进展。但是，在事件发生在TPP的情况下，尚无完整而统一的作品来探索和研究生成模型的潜力。在这项工作中，我们尝试通过设计一个unified \ textbf {g} \ textbf {n} eural \ textbf {t} emporal \ emporal \ textbf {p} oint \ textbf {p} rocess {p} rocess（\ textsc {\ textsc { GNTPP}）模型探索其可行性和有效性，并进一步改善模型的预测性能。此外，在衡量历史影响方面，我们修改了细心的模型，这些模型总结了历史事件的影响，并以适应性的重新加权术语来考虑事件的类型关系和时间间隔。已经进行了广泛的实验，以说明\ textsc {gntpp}的预测能力的提高，并用一系列生成概率解码器，并从修订后的注意力中获得了绩效增长。据我们所知，这是第一批适应生成模型在完整的统一框架中并在TPP背景下研究其有效性的作品。我们的代码库包括第5.1.1节中给出的所有方法。5.1.1在\ url {https://github.com/bird-tao/gntpp}中打开。我们希望代码框架可以促进神经TPP的未来研究。

分子和材料科学的深度学习受应用科学，人工智能和高性能计算之间缺乏融合的限制。关于培训数据量，模型架构的规模和复杂程度以及计算基础设施的规模的瓶颈是限制分子和材料深度学习缩放的关键因素。在这里，我们呈现$ \ texit {litmatter} $，轻量级框架用于缩放分子深度学习方法。我们在超过400个GPU上培训四个图形神经网络架构，并调查这些方法的缩放行为。根据模型架构，可以看到高达60美元的培训时间加速。经验神经缩放关系量化模型依赖性缩放，使能最优计算资源分配和可伸缩分子几何深度学习模型实现的识别。

时间点过程作为连续域的随机过程通常用于模拟具有发生时间戳的异步事件序列。由于深度神经网络的强烈表达性，在时间点过程的背景下，它们是捕获异步序列中的模式的有希望的选择。在本文中，我们首先审查了最近的研究强调和困难，在深处时间点过程建模异步事件序列，可以得出四个领域：历史序列的编码，条件强度函数的制定，事件的关系发现和学习方法优化。我们通过将其拆除进入四个部分来介绍最近提出的模型，并通过对公平实证评估的相同学习策略进行重新涂布前三个部分进行实验。此外，我们扩展了历史编码器和条件强度函数家族，并提出了一种GRANGER因果区发现框架，用于利用多种事件之间的关系。因为格兰杰因果关系可以由格兰杰因果关系图表示，所以采用分层推断框架中的离散图结构学习来揭示图的潜在结构。进一步的实验表明，具有潜在图表发现的提议框架可以捕获关系并实现改进的拟合和预测性能。