我们介绍了一种方法，以在分子数据集中靶向完成，该方法由拓扑数据分析（例如映射器算法）驱动。使用脚手架限制的生成模型填充空隙，该模型训练有不同评分功能。该方法可以将链接和顶点添加到数据的骨架表示形式中，例如映射器图，并属于网络完成方法的广泛类别。我们通过在从USPTO专利提取的Onium阳离子的数据集中创建空白来说明应用拓扑驱动的数据完成策略的应用。

光酸产生剂（PAG）是在暴露于光线时释放酸（$ H ^ + $离子）的化合物。这些化合物是用于制造半导体逻辑和存储芯片的光刻工艺的关键组分。半导体需求的指数增加突出了发现新型光酸发生器的需求。虽然De Novo分子设计使用深度生成模型被广泛用于药物发现和材料设计，但其在创建新颖的光酸发电机的应用构成了几个独特的挑战，例如缺乏房地产标签。在本文中，我们突出了这些挑战，并提出了一种生成的建模方法，该方法利用预先训练的深度自动化器和循环技术的条件生成。在主题专家的帮助下评估了拟议方法的有效性，表明在创建新型光酸生成器之外的应用方法的承诺。

There is an increasing need in our society to achieve faster advances in Science to tackle urgent problems, such as climate changes, environmental hazards, sustainable energy systems, pandemics, among others. In certain domains like chemistry, scientific discovery carries the extra burden of assessing risks of the proposed novel solutions before moving to the experimental stage. Despite several recent advances in Machine Learning and AI to address some of these challenges, there is still a gap in technologies to support end-to-end discovery applications, integrating the myriad of available technologies into a coherent, orchestrated, yet flexible discovery process. Such applications need to handle complex knowledge management at scale, enabling knowledge consumption and production in a timely and efficient way for subject matter experts (SMEs). Furthermore, the discovery of novel functional materials strongly relies on the development of exploration strategies in the chemical space. For instance, generative models have gained attention within the scientific community due to their ability to generate enormous volumes of novel molecules across material domains. These models exhibit extreme creativity that often translates in low viability of the generated candidates. In this work, we propose a workbench framework that aims at enabling the human-AI co-creation to reduce the time until the first discovery and the opportunity costs involved. This framework relies on a knowledge base with domain and process knowledge, and user-interaction components to acquire knowledge and advise the SMEs. Currently,the framework supports four main activities: generative modeling, dataset triage, molecule adjudication, and risk assessment.

By transferring knowledge from large, diverse, task-agnostic datasets, modern machine learning models can solve specific downstream tasks either zero-shot or with small task-specific datasets to a high level of performance. While this capability has been demonstrated in other fields such as computer vision, natural language processing or speech recognition, it remains to be shown in robotics, where the generalization capabilities of the models are particularly critical due to the difficulty of collecting real-world robotic data. We argue that one of the keys to the success of such general robotic models lies with open-ended task-agnostic training, combined with high-capacity architectures that can absorb all of the diverse, robotic data. In this paper, we present a model class, dubbed Robotics Transformer, that exhibits promising scalable model properties. We verify our conclusions in a study of different model classes and their ability to generalize as a function of the data size, model size, and data diversity based on a large-scale data collection on real robots performing real-world tasks. The project's website and videos can be found at robotics-transformer.github.io

本文回顾了AIM 2022上压缩图像和视频超级分辨率的挑战。这项挑战包括两条曲目。轨道1的目标是压缩图像的超分辨率，轨迹〜2靶向压缩视频的超分辨率。在轨道1中，我们使用流行的数据集DIV2K作为培训，验证和测试集。在轨道2中，我们提出了LDV 3.0数据集，其中包含365个视频，包括LDV 2.0数据集（335个视频）和30个其他视频。在这一挑战中，有12支球队和2支球队分别提交了赛道1和赛道2的最终结果。所提出的方法和解决方案衡量了压缩图像和视频上超分辨率的最先进。提出的LDV 3.0数据集可在https://github.com/renyang-home/ldv_dataset上找到。此挑战的首页是在https://github.com/renyang-home/aim22_compresssr。

具有更多数据，计算和参数的缩放语言模型在自然语言处理方面取得了重大进展。例如，由于缩放，GPT-3能够在内心学习任务上实现强烈结果。但是，培训这些大密度模型需要大量的计算资源。在本文中，我们提出并开发了名为Glam（通用语言模型）的语言模型系列，它使用稀疏激活的专家架构来规模模型容量，同时与致密变体相比，也产生显着更少的训练成本。最大的Glam具有1.2万亿参数，比GPT-3大约为7倍。它仅消耗了用于训练GPT-3的1/3的能量，并且需要一半的计算拖鞋进行推理，同时仍然在29个NLP任务中实现更好的整体零射击和一次性性能。

We present a novel dataset named as HPointLoc, specially designed for exploring capabilities of visual place recognition in indoor environment and loop detection in simultaneous localization and mapping. The loop detection sub-task is especially relevant when a robot with an on-board RGB-D camera can drive past the same place (``Point") at different angles. The dataset is based on the popular Habitat simulator, in which it is possible to generate photorealistic indoor scenes using both own sensor data and open datasets, such as Matterport3D. To study the main stages of solving the place recognition problem on the HPointLoc dataset, we proposed a new modular approach named as PNTR. It first performs an image retrieval with the Patch-NetVLAD method, then extracts keypoints and matches them using R2D2, LoFTR or SuperPoint with SuperGlue, and finally performs a camera pose optimization step with TEASER++. Such a solution to the place recognition problem has not been previously studied in existing publications. The PNTR approach has shown the best quality metrics on the HPointLoc dataset and has a high potential for real use in localization systems for unmanned vehicles. The proposed dataset and framework are publicly available: https://github.com/metra4ok/HPointLoc.

In this paper we study the smooth strongly convex minimization problem $\min_{x}\min_y f(x,y)$. The existing optimal first-order methods require $\mathcal{O}(\sqrt{\max\{\kappa_x,\kappa_y\}} \log 1/\epsilon)$ of computations of both $\nabla_x f(x,y)$ and $\nabla_y f(x,y)$, where $\kappa_x$ and $\kappa_y$ are condition numbers with respect to variable blocks $x$ and $y$. We propose a new algorithm that only requires $\mathcal{O}(\sqrt{\kappa_x} \log 1/\epsilon)$ of computations of $\nabla_x f(x,y)$ and $\mathcal{O}(\sqrt{\kappa_y} \log 1/\epsilon)$ computations of $\nabla_y f(x,y)$. In some applications $\kappa_x \gg \kappa_y$, and computation of $\nabla_y f(x,y)$ is significantly cheaper than computation of $\nabla_x f(x,y)$. In this case, our algorithm substantially outperforms the existing state-of-the-art methods.

Domain adaptation of GANs is a problem of fine-tuning the state-of-the-art GAN models (e.g. StyleGAN) pretrained on a large dataset to a specific domain with few samples (e.g. painting faces, sketches, etc.). While there are a great number of methods that tackle this problem in different ways there are still many important questions that remain unanswered. In this paper, we provide a systematic and in-depth analysis of the domain adaptation problem of GANs, focusing on the StyleGAN model. First, we perform a detailed exploration of the most important parts of StyleGAN that are responsible for adapting the generator to a new domain depending on the similarity between the source and target domains. In particular, we show that affine layers of StyleGAN can be sufficient for fine-tuning to similar domains. Second, inspired by these findings, we investigate StyleSpace to utilize it for domain adaptation. We show that there exist directions in the StyleSpace that can adapt StyleGAN to new domains. Further, we examine these directions and discover their many surprising properties. Finally, we leverage our analysis and findings to deliver practical improvements and applications in such standard tasks as image-to-image translation and cross-domain morphing.

Artificial intelligence methods including deep neural networks (DNN) can provide rapid molecular classification of tumors from routine histology with accuracy that matches or exceeds human pathologists. Discerning how neural networks make their predictions remains a significant challenge, but explainability tools help provide insights into what models have learned when corresponding histologic features are poorly defined. Here, we present a method for improving explainability of DNN models using synthetic histology generated by a conditional generative adversarial network (cGAN). We show that cGANs generate high-quality synthetic histology images that can be leveraged for explaining DNN models trained to classify molecularly-subtyped tumors, exposing histologic features associated with molecular state. Fine-tuning synthetic histology through class and layer blending illustrates nuanced morphologic differences between tumor subtypes. Finally, we demonstrate the use of synthetic histology for augmenting pathologist-in-training education, showing that these intuitive visualizations can reinforce and improve understanding of histologic manifestations of tumor biology.