反转合是药物发现的主要任务。通过许多现有方法，它被称为生成图的问题。具体而言，这些方法首先识别反应中心，并相应地打破靶分子以生成合成子。反应物是通过顺序添加到合成图或直接添加正确的离开组来生成反应物。但是，两种策略都遭受了添加原子以来会导致长期的预测顺序，从而增加了产生难度，同时添加离开组只能考虑训练集中的序列，从而导致概括不佳。在本文中，我们提出了一个新颖的端到端图生成模型，用于逆转录合成预测，该模型顺序识别反应中心，生成合成子，并将基序添加到合成子中以生成反应物。由于化学有意义的基序比原子大，比离开组还小，因此与添加原子相比，与添加离开组相比，我们的方法的预测复杂性较低。基准数据集上的实验表明，所提出的模型显着胜过先前的最新算法。

在过去的十年中，AI AID毒品发现（AIDD）的计算方法和数据集策划的繁荣发展。但是，现实世界中的药物数据集经常表现出高度不平衡的分布，这在很大程度上被当前的文献忽略了，但可能会严重损害机器学习应用程序的公平性和概括。在这一观察结果的激励下，我们介绍了Imdrug，这是一个全面的基准标准，其开源python库由4个不平衡设置，11个AI-Ready数据集，54个学习任务和16种为不平衡学习量身定制的基线算法。它为涵盖广泛的药物发现管道（例如分子建模，药物靶标相互作用和逆合合成）的问题和解决方案提供了可访问且可定制的测试床。我们通过新的评估指标进行广泛的实证研究，以证明现有算法在数据不平衡情况下无法解决药物和药物挑战。我们认为，Imdrug为未来的研究和发展开辟了途径，在AIDD和深度不平衡学习的交集中对现实世界中的挑战开辟了道路。

丙酸的主要靶标是递归地将所需分子分解成可用的构件块。现有的基于模板的逆转性方法遵循模板选择刻板印象并遭受有限训练模板，这可以防止它们发现新的反应。为了克服限制，我们提出了一种创新的retrosynesp预测框架，可以撰写超出训练模板的新型模板。据我们所知，这是第一种可以找到用于逆转金属预测的新型模板的方法。此外，我们提出了一种有效的反应物候选候选模型，可以捕获原子级变换信息，并有助于我们的方法优于现有方法，通过大边距。实验结果表明，我们的方法可以在USPTO-50K数据集中生产328个测试反应的新型模板，包括训练模板未涵盖的21个测试反应。

本文回顾了关于压缩视频质量增强质量的第一个NTIRE挑战，重点是拟议的方法和结果。在此挑战中，采用了新的大型不同视频（LDV）数据集。挑战有三个曲目。Track 1和2的目标是增强HEVC在固定QP上压缩的视频，而Track 3旨在增强X265压缩的视频，以固定的位速率压缩。此外，轨道1和3的质量提高了提高保真度（PSNR）的目标，以及提高感知质量的2个目标。这三个曲目完全吸引了482个注册。在测试阶段，分别提交了12个团队，8支球队和11支球队，分别提交了轨道1、2和3的最终结果。拟议的方法和解决方案衡量视频质量增强的最先进。挑战的首页：https：//github.com/renyang-home/ntire21_venh

Nowadays, time-stamped web documents related to a general news query floods spread throughout the Internet, and timeline summarization targets concisely summarizing the evolution trajectory of events along the timeline. Unlike traditional document summarization, timeline summarization needs to model the time series information of the input events and summarize important events in chronological order. To tackle this challenge, in this paper, we propose a Unified Timeline Summarizer (UTS) that can generate abstractive and extractive timeline summaries in time order. Concretely, in the encoder part, we propose a graph-based event encoder that relates multiple events according to their content dependency and learns a global representation of each event. In the decoder part, to ensure the chronological order of the abstractive summary, we propose to extract the feature of event-level attention in its generation process with sequential information remained and use it to simulate the evolutionary attention of the ground truth summary. The event-level attention can also be used to assist in extracting summary, where the extracted summary also comes in time sequence. We augment the previous Chinese large-scale timeline summarization dataset and collect a new English timeline dataset. Extensive experiments conducted on these datasets and on the out-of-domain Timeline 17 dataset show that UTS achieves state-of-the-art performance in terms of both automatic and human evaluations.

Brain midline shift (MLS) is one of the most critical factors to be considered for clinical diagnosis and treatment decision-making for intracranial hemorrhage. Existing computational methods on MLS quantification not only require intensive labeling in millimeter-level measurement but also suffer from poor performance due to their dependence on specific landmarks or simplified anatomical assumptions. In this paper, we propose a novel semi-supervised framework to accurately measure the scale of MLS from head CT scans. We formulate the MLS measurement task as a deformation estimation problem and solve it using a few MLS slices with sparse labels. Meanwhile, with the help of diffusion models, we are able to use a great number of unlabeled MLS data and 2793 non-MLS cases for representation learning and regularization. The extracted representation reflects how the image is different from a non-MLS image and regularization serves an important role in the sparse-to-dense refinement of the deformation field. Our experiment on a real clinical brain hemorrhage dataset has achieved state-of-the-art performance and can generate interpretable deformation fields.

Adversarial imitation learning (AIL) has become a popular alternative to supervised imitation learning that reduces the distribution shift suffered by the latter. However, AIL requires effective exploration during an online reinforcement learning phase. In this work, we show that the standard, naive approach to exploration can manifest as a suboptimal local maximum if a policy learned with AIL sufficiently matches the expert distribution without fully learning the desired task. This can be particularly catastrophic for manipulation tasks, where the difference between an expert and a non-expert state-action pair is often subtle. We present Learning from Guided Play (LfGP), a framework in which we leverage expert demonstrations of multiple exploratory, auxiliary tasks in addition to a main task. The addition of these auxiliary tasks forces the agent to explore states and actions that standard AIL may learn to ignore. Additionally, this particular formulation allows for the reusability of expert data between main tasks. Our experimental results in a challenging multitask robotic manipulation domain indicate that LfGP significantly outperforms both AIL and behaviour cloning, while also being more expert sample efficient than these baselines. To explain this performance gap, we provide further analysis of a toy problem that highlights the coupling between a local maximum and poor exploration, and also visualize the differences between the learned models from AIL and LfGP.

In this work, we introduce a hypergraph representation learning framework called Hypergraph Neural Networks (HNN) that jointly learns hyperedge embeddings along with a set of hyperedge-dependent embeddings for each node in the hypergraph. HNN derives multiple embeddings per node in the hypergraph where each embedding for a node is dependent on a specific hyperedge of that node. Notably, HNN is accurate, data-efficient, flexible with many interchangeable components, and useful for a wide range of hypergraph learning tasks. We evaluate the effectiveness of the HNN framework for hyperedge prediction and hypergraph node classification. We find that HNN achieves an overall mean gain of 7.72% and 11.37% across all baseline models and graphs for hyperedge prediction and hypergraph node classification, respectively.

Neural fields, also known as coordinate-based or implicit neural representations, have shown a remarkable capability of representing, generating, and manipulating various forms of signals. For video representations, however, mapping pixel-wise coordinates to RGB colors has shown relatively low compression performance and slow convergence and inference speed. Frame-wise video representation, which maps a temporal coordinate to its entire frame, has recently emerged as an alternative method to represent videos, improving compression rates and encoding speed. While promising, it has still failed to reach the performance of state-of-the-art video compression algorithms. In this work, we propose FFNeRV, a novel method for incorporating flow information into frame-wise representations to exploit the temporal redundancy across the frames in videos inspired by the standard video codecs. Furthermore, we introduce a fully convolutional architecture, enabled by one-dimensional temporal grids, improving the continuity of spatial features. Experimental results show that FFNeRV yields the best performance for video compression and frame interpolation among the methods using frame-wise representations or neural fields. To reduce the model size even further, we devise a more compact convolutional architecture using the group and pointwise convolutions. With model compression techniques, including quantization-aware training and entropy coding, FFNeRV outperforms widely-used standard video codecs (H.264 and HEVC) and performs on par with state-of-the-art video compression algorithms.

Learning fair graph representations for downstream applications is becoming increasingly important, but existing work has mostly focused on improving fairness at the global level by either modifying the graph structure or objective function without taking into account the local neighborhood of a node. In this work, we formally introduce the notion of neighborhood fairness and develop a computational framework for learning such locally fair embeddings. We argue that the notion of neighborhood fairness is more appropriate since GNN-based models operate at the local neighborhood level of a node. Our neighborhood fairness framework has two main components that are flexible for learning fair graph representations from arbitrary data: the first aims to construct fair neighborhoods for any arbitrary node in a graph and the second enables adaption of these fair neighborhoods to better capture certain application or data-dependent constraints, such as allowing neighborhoods to be more biased towards certain attributes or neighbors in the graph.Furthermore, while link prediction has been extensively studied, we are the first to investigate the graph representation learning task of fair link classification. We demonstrate the effectiveness of the proposed neighborhood fairness framework for a variety of graph machine learning tasks including fair link prediction, link classification, and learning fair graph embeddings. Notably, our approach achieves not only better fairness but also increases the accuracy in the majority of cases across a wide variety of graphs, problem settings, and metrics.