DNA-Encoded Library (DEL) technology has enabled significant advances in hit identification by enabling efficient testing of combinatorially-generated molecular libraries. DEL screens measure protein binding affinity though sequencing reads of molecules tagged with unique DNA-barcodes that survive a series of selection experiments. Computational models have been deployed to learn the latent binding affinities that are correlated to the sequenced count data; however, this correlation is often obfuscated by various sources of noise introduced in its complicated data-generation process. In order to denoise DEL count data and screen for molecules with good binding affinity, computational models require the correct assumptions in their modeling structure to capture the correct signals underlying the data. Recent advances in DEL models have focused on probabilistic formulations of count data, but existing approaches have thus far been limited to only utilizing 2-D molecule-level representations. We introduce a new paradigm, DEL-Dock, that combines ligand-based descriptors with 3-D spatial information from docked protein-ligand complexes. 3-D spatial information allows our model to learn over the actual binding modality rather than using only structured-based information of the ligand. We show that our model is capable of effectively denoising DEL count data to predict molecule enrichment scores that are better correlated with experimental binding affinity measurements compared to prior works. Moreover, by learning over a collection of docked poses we demonstrate that our model, trained only on DEL data, implicitly learns to perform good docking pose selection without requiring external supervision from expensive-to-source protein crystal structures.

Forecasting the state of vegetation in response to climate and weather events is a major challenge. Its implementation will prove crucial in predicting crop yield, forest damage, or more generally the impact on ecosystems services relevant for socio-economic functioning, which if absent can lead to humanitarian disasters. Vegetation status depends on weather and environmental conditions that modulate complex ecological processes taking place at several timescales. Interactions between vegetation and different environmental drivers express responses at instantaneous but also time-lagged effects, often showing an emerging spatial context at landscape and regional scales. We formulate the land surface forecasting task as a strongly guided video prediction task where the objective is to forecast the vegetation developing at very fine resolution using topography and weather variables to guide the prediction. We use a Convolutional LSTM (ConvLSTM) architecture to address this task and predict changes in the vegetation state in Africa using Sentinel-2 satellite NDVI, having ERA5 weather reanalysis, SMAP satellite measurements, and topography (DEM of SRTMv4.1) as variables to guide the prediction. Ours results highlight how ConvLSTM models can not only forecast the seasonal evolution of NDVI at high resolution, but also the differential impacts of weather anomalies over the baselines. The model is able to predict different vegetation types, even those with very high NDVI variability during target length, which is promising to support anticipatory actions in the context of drought-related disasters.

我们介绍了一项对自然语言（NL）推理的人类通知，开放域和逻辑上复杂且多样的数据集，配备了一阶逻辑（fol）注释。对开本由1,435个示例（独特的结论）组成，每个示例与487组前提之一搭配，这些场所作为规则，可用于演绎理由，以理解每个结论的有效性。前提和结论的逻辑正确性是通过其平行注释来确保的，这些注释会自动由我们的FOL推理引擎验证。除了主要的NL推理任务外，对开本中的NL-FOL对自动构成了使用FOL作为逻辑形式的新的NL-FOL翻译数据集。我们对广泛的实验系统地评估了对中型语言模型（BERT，ROBERTA）进行微调的FOL推理能力，并且在大型语言模型（GPT-NEOX，OPT，OPT，GPT-3，Codex）上促成了很少的射击。对于NL-FOL翻译，我们尝试使用GPT-3和Codex。我们的结果表明，公开可用的最强大的大语言模型之一（LLM），GPT-3 Davinci，仅比随机结果略好，而在一部分集的一部分中，该模型尤其不好，并且在预测该模型方面尤其不好。纠正虚假和未知结论的真实价值。我们的数据集和代码可在https://github.com/yale-lily/folio上找到。

图形神经网络（GNN）在许多预测任务中表现出优于图形的优越性，因为它们在图形结构数据中捕获非线性关系的令人印象深刻。但是，对于节点分类任务，通常只观察到GNN在线性对应物上的边际改进。以前的作品对这种现象的理解很少。在这项工作中，我们求助于贝叶斯学习，以深入研究GNNS在节点分类任务中非线性的功能。鉴于从统计模型CSBM生成的图，我们观察到，给定其自身和邻居的属性的节点标签的最大a-后方估计包括两种类型的非线性，可能是节点属性和节点属性的非线性转换和来自邻居的重新激活特征聚合。后者令人惊讶地与许多GNN模型中使用的非线性类型匹配。通过进一步对节点属性施加高斯假设，我们证明，当节点属性比图形结构更具信息性时，这些relu激活的优越性才是显着的，该图与许多以前的经验观察非常匹配。当训练和测试数据集之间的节点属性分布变化时，可以实现类似的参数。最后，我们验证了关于合成和现实世界网络的理论。

在高风险领域（人们的生计受到影响）中，机器学习的日益增长的使用迫切需要解释和公平的算法。在这些设置中，此类算法的准确性也至关重要。考虑到这些需求，我们提出了一个混合整数优化（MIO）框架，用于学习具有固定深度的最佳分类树，可以通过任意域特定的公平约束来方便地增强。我们基于在流行数据集上建造公平树木的最先进方法基准测试；鉴于固定的歧视阈值，我们的方法平均将样本外（OOS）的精度提高了2.3个百分点，并在88.9％的实验上获得了更高的OOS精度。我们还将各种算法公平概念纳入我们的方法中，展示其多功能建模能力，使决策者可以微调准确性和公平性之间的权衡。

与痴呆症相关的认知障碍（CI）在全球范围内影响超过5500万人，并且每3秒钟以一个新病例的速度迅速增长。随着临床试验反复出现的失败，早期诊断至关重要，但是在低水平和中等收入国家中，全球75％的痴呆症病例未被诊断为90％。众所周知，当前的诊断方法是复杂的，涉及对医学笔记，大量认知测试，昂贵的脑部扫描或脊柱液体测试的手动审查。与CI相关的信息经常在电子健康记录（EHR）中找到，并且可以为早期诊断提供重要线索，但是专家的手动审查是繁琐的，并且容易发生。该项目开发了一种新型的最新自动筛选管道，用于可扩展和高速发现EHR中的CI。为了了解EHR中复杂语言结构的语言环境，构建了一个8,656个序列的数据库，以训练基于注意力的深度学习自然语言处理模型以对序列进行分类。使用序列级别分类器开发了基于逻辑回归的患者级别预测模型。深度学习系统的精度达到了93％，AUC = 0.98，以识别其EHR中没有较早诊断，与痴呆有关的诊断代码或与痴呆有关的药物的患者。否则，这些患者将未被发现或检测到太晚。 EHR筛选管道已部署在Neurahealthnlp中，这是一种用于自动化和实时CI筛选的Web应用程序，只需将EHR上传到浏览器中即可。 Neurahealthnlp更便宜，更快，更容易获得，并且胜过当前的临床方法，包括基于文本的分析和机器学习方法。它使得早期诊断可在稀缺的医疗服务中可行，但可访问的互联网或蜂窝服务。

太阳能无线电通量以及地磁指数是太阳能活动的重要指标及其效果。耀斑和地磁风暴等极端太阳能事件可能对低地轨道中的卫星的空间环境产生负面影响。因此，预测这些空间天气指数在太空运营和科学方面具有重要意义。在这项研究中，我们提出了一种基于长期短期内存神经网络的模型，以了解时间序列数据的分布，以便使用时间序列以及太阳能图像提供空间天气指标的同时多元27天预测数据。我们展示了30-40 \％的根均方误差改进了，而仅包括使用时间序列数据的太阳能图像数据，而单独使用时间序列数据。与训练有素的深神经网络模型相比，诸如持久性和运行平均预测之类的简单基线也将与训练有素的深神经网络模型进行比较。我们还使用模型集合量化我们预测中的不确定性。

痴呆症是一种神经退行性疾病，导致认知下降，并影响全世界超过5000万人。痴呆症是由医疗保健专业人士诊断的 - 只有患有痴呆症的四个人中只有一名诊断出来。即使制造诊断，也可能无法作为患者图表中的疾病（ICD）诊断码的结构化国际分类。与认知障碍（CI）有关的信息通常在电子健康记录（EHR）中发现，但专家临床医生票据的手工审查既耗时，往往容易出错。本票据的自动化挖掘为在EHR数据中标记有认知障碍患者的机会。我们开发了自然语言处理（NLP）工具，以识别具有认知障碍的患者，并证明语言背景提高了认知障碍分类任务的性能。我们微调我们的注意力深入学习模型，可以从复杂的语言结构中学习，并且相对于基线NLP模型的精度（0.93）大大提高（0.84）。此外，我们表明深度学习NLP可以成功识别没有痴呆相关的ICD代码或药物的痴呆症患者。

Deep learning models can achieve high accuracy when trained on large amounts of labeled data. However, real-world scenarios often involve several challenges: Training data may become available in installments, may originate from multiple different domains, and may not contain labels for training. Certain settings, for instance medical applications, often involve further restrictions that prohibit retention of previously seen data due to privacy regulations. In this work, to address such challenges, we study unsupervised segmentation in continual learning scenarios that involve domain shift. To that end, we introduce GarDA (Generative Appearance Replay for continual Domain Adaptation), a generative-replay based approach that can adapt a segmentation model sequentially to new domains with unlabeled data. In contrast to single-step unsupervised domain adaptation (UDA), continual adaptation to a sequence of domains enables leveraging and consolidation of information from multiple domains. Unlike previous approaches in incremental UDA, our method does not require access to previously seen data, making it applicable in many practical scenarios. We evaluate GarDA on two datasets with different organs and modalities, where it substantially outperforms existing techniques.

The development of social media user stance detection and bot detection methods rely heavily on large-scale and high-quality benchmarks. However, in addition to low annotation quality, existing benchmarks generally have incomplete user relationships, suppressing graph-based account detection research. To address these issues, we propose a Multi-Relational Graph-Based Twitter Account Detection Benchmark (MGTAB), the first standardized graph-based benchmark for account detection. To our knowledge, MGTAB was built based on the largest original data in the field, with over 1.55 million users and 130 million tweets. MGTAB contains 10,199 expert-annotated users and 7 types of relationships, ensuring high-quality annotation and diversified relations. In MGTAB, we extracted the 20 user property features with the greatest information gain and user tweet features as the user features. In addition, we performed a thorough evaluation of MGTAB and other public datasets. Our experiments found that graph-based approaches are generally more effective than feature-based approaches and perform better when introducing multiple relations. By analyzing experiment results, we identify effective approaches for account detection and provide potential future research directions in this field. Our benchmark and standardized evaluation procedures are freely available at: https://github.com/GraphDetec/MGTAB.