在本文中，我们提出了STC-GEF，这是一种新型的时空跨平台图嵌入城市交通流量预测的融合方法。我们已经设计了基于图形卷积网络（GCN）的空间嵌入模块，以在交通流数据中提取复杂的空间特征。此外，为了捕获各个时间间隔的交通流数据之间的时间依赖性，我们设计了一个基于复发神经网络的时间嵌入模块。基于观察到不同的运输平台Trip数据（例如出租车，Uber和Lyft）可以关联的观察结果，我们设计了一种有效的融合机制，该机制结合了来自不同运输平台的旅行数据，并进一步将它们用于跨平台交通流量。预测（例如，用于出租车交通流量预测的出租车和乘车共享平台）。我们根据纽约市（NYC）的黄色出租车和乘车共享（LYFT）的现实世界旅行数据进行了广泛的现实实验研究，并验证了STC-GEF在融合不同运输平台中的准确性和有效性数据并预测流量流。

Despite their widespread adoption, neural conversation models have yet to exhibit natural chat capabilities with humans. In this research, we examine user utterances as causes and generated responses as effects, recognizing that changes in a cause should produce a different effect. To further explore this concept, we have compiled and expanded upon a new dataset called CausalDialogue through crowd-sourcing. This dataset includes multiple cause-effect pairs within a directed acyclic graph (DAG) structure. Our analysis reveals that traditional loss functions can struggle to effectively incorporate the DAG structure, leading us to propose a causality-enhanced method called Exponential Maximum Average Treatment Effect (ExMATE) to enhance the impact of causality at the utterance level in training neural conversation models. To evaluate the effectiveness of this approach, we have built a comprehensive benchmark using the CausalDialogue dataset leveraging large-scale pre-trained language models, and have assessed the results through both human and automatic evaluation metrics for coherence, diversity, and agility. Our findings show that current techniques are still unable to effectively address conversational DAGs, and that the ExMATE method can improve the diversity and agility of conventional loss functions while maintaining coherence.

We present a machine-learning framework to accurately characterize morphologies of Active Galactic Nucleus (AGN) host galaxies within $z<1$. We first use PSFGAN to decouple host galaxy light from the central point source, then we invoke the Galaxy Morphology Network (GaMorNet) to estimate whether the host galaxy is disk-dominated, bulge-dominated, or indeterminate. Using optical images from five bands of the HSC Wide Survey, we build models independently in three redshift bins: low $(0<z<0.25)$, medium $(0.25<z<0.5)$, and high $(0.5<z<1.0)$. By first training on a large number of simulated galaxies, then fine-tuning using far fewer classified real galaxies, our framework predicts the actual morphology for $\sim$ $60\%-70\%$ host galaxies from test sets, with a classification precision of $\sim$ $80\%-95\%$, depending on redshift bin. Specifically, our models achieve disk precision of $96\%/82\%/79\%$ and bulge precision of $90\%/90\%/80\%$ (for the 3 redshift bins), at thresholds corresponding to indeterminate fractions of $30\%/43\%/42\%$. The classification precision of our models has a noticeable dependency on host galaxy radius and magnitude. No strong dependency is observed on contrast ratio. Comparing classifications of real AGNs, our models agree well with traditional 2D fitting with GALFIT. The PSFGAN+GaMorNet framework does not depend on the choice of fitting functions or galaxy-related input parameters, runs orders of magnitude faster than GALFIT, and is easily generalizable via transfer learning, making it an ideal tool for studying AGN host galaxy morphology in forthcoming large imaging survey.

A prominent approach to solving combinatorial optimization problems on parallel hardware is Ising machines, i.e., hardware implementations of networks of interacting binary spin variables. Most Ising machines leverage second-order interactions although important classes of optimization problems, such as satisfiability problems, map more seamlessly to Ising networks with higher-order interactions. Here, we demonstrate that higher-order Ising machines can solve satisfiability problems more resource-efficiently in terms of the number of spin variables and their connections when compared to traditional second-order Ising machines. Further, our results show on a benchmark dataset of Boolean \textit{k}-satisfiability problems that higher-order Ising machines implemented with coupled oscillators rapidly find solutions that are better than second-order Ising machines, thus, improving the current state-of-the-art for Ising machines.

Semi-supervised learning methods can train high-accuracy machine learning models with a fraction of the labeled training samples required for traditional supervised learning. Such methods do not typically involve close review of the unlabeled training samples, making them tempting targets for data poisoning attacks. In this paper we investigate the vulnerabilities of semi-supervised learning methods to backdoor data poisoning attacks on the unlabeled samples. We show that simple poisoning attacks that influence the distribution of the poisoned samples' predicted labels are highly effective - achieving an average attack success rate as high as 96.9%. We introduce a generalized attack framework targeting semi-supervised learning methods to better understand and exploit their limitations and to motivate future defense strategies.

Task allocation is an important problem for robot swarms to solve, allowing agents to use reduce task completion time by performing tasks in a distributed fashion. Existing task allocation algorithms often assume prior knowledge of task location and demand or fail to consider the effects of the geometric distribution of tasks on the completion time and communication cost of the algorithms. In this paper, we examine an environment where agents must explore and discover tasks with positive demand and successfully assign themselves to complete all such tasks. We propose two new task allocation algorithms for initially unknown environments -- one based on N-site selection and the other on virtual pheromones. We analyze each algorithm separately and also evaluate the effectiveness of the two algorithms in dense vs. sparse task distributions. Compared to the Levy walk, which has been theorized to be optimal for foraging, our virtual pheromone inspired algorithm is much faster in sparse to medium task densities but is communication and agent intensive. Our site selection inspired algorithm also outperforms Levy walk in sparse task densities and is a less resource-intensive option than our virtual pheromone algorithm for this case. Because the performance of both algorithms relative to random walk is dependent on task density, our results shed light on how task density is important in choosing a task allocation algorithm in initially unknown environments.

Structure-based drug design (SBDD) aims to discover drug candidates by finding molecules (ligands) that bind tightly to a disease-related protein (targets), which is the primary approach to computer-aided drug discovery. Recently, applying deep generative models for three-dimensional (3D) molecular design conditioned on protein pockets to solve SBDD has attracted much attention, but their formulation as probabilistic modeling often leads to unsatisfactory optimization performance. On the other hand, traditional combinatorial optimization methods such as genetic algorithms (GA) have demonstrated state-of-the-art performance in various molecular optimization tasks. However, they do not utilize protein target structure to inform design steps but rely on a random-walk-like exploration, which leads to unstable performance and no knowledge transfer between different tasks despite the similar binding physics. To achieve a more stable and efficient SBDD, we propose Reinforced Genetic Algorithm (RGA) that uses neural models to prioritize the profitable design steps and suppress random-walk behavior. The neural models take the 3D structure of the targets and ligands as inputs and are pre-trained using native complex structures to utilize the knowledge of the shared binding physics from different targets and then fine-tuned during optimization. We conduct thorough empirical studies on optimizing binding affinity to various disease targets and show that RGA outperforms the baselines in terms of docking scores and is more robust to random initializations. The ablation study also indicates that the training on different targets helps improve performance by leveraging the shared underlying physics of the binding processes. The code is available at https://github.com/futianfan/reinforced-genetic-algorithm.

In this short technical note we propose a baseline for decision-aware learning for contextual linear optimization, which solves stochastic linear optimization when cost coefficients can be predicted based on context information. We propose a decision-aware version of predict-then-optimize. We reweigh the prediction error by the decision regret incurred by an (unweighted) pilot estimator of costs to obtain a decision-aware predictor, then optimize with cost predictions from the decision-aware predictor. This method can be motivated as a finite-difference, iterate-independent approximation of the gradients of previously proposed end-to-end learning algorithms; it is also consistent with previously suggested intuition for end-to-end learning. This baseline is computationally easy to implement with readily available reweighted prediction oracles and linear optimization, and can be implemented with convex optimization so long as the prediction error minimization is convex. Empirically, we demonstrate that this approach can lead to improvements over a "predict-then-optimize" framework for settings with misspecified models, and is competitive with other end-to-end approaches. Therefore, due to its simplicity and ease of use, we suggest it as a simple baseline for end-to-end and decision-aware learning.

PROteolysis TArgeting Chimeras (PROTACs) are an emerging therapeutic modality for degrading a protein of interest (POI) by marking it for degradation by the proteasome. Recent developments in artificial intelligence (AI) suggest that deep generative models can assist with the de novo design of molecules with desired properties, and their application to PROTAC design remains largely unexplored. We show that a graph-based generative model can be used to propose novel PROTAC-like structures from empty graphs. Our model can be guided towards the generation of large molecules (30--140 heavy atoms) predicted to degrade a POI through policy-gradient reinforcement learning (RL). Rewards during RL are applied using a boosted tree surrogate model that predicts a molecule's degradation potential for each POI. Using this approach, we steer the generative model towards compounds with higher likelihoods of predicted degradation activity. Despite being trained on sparse public data, the generative model proposes molecules with substructures found in known degraders. After fine-tuning, predicted activity against a challenging POI increases from 50% to >80% with near-perfect chemical validity for sampled compounds, suggesting this is a promising approach for the optimization of large, PROTAC-like molecules for targeted protein degradation.

DeepMind的游戏理论与多代理团队研究多学科学习的几个方面，从计算近似值到游戏理论中的基本概念，再到在富裕的空间环境中模拟社会困境，并在困难的团队协调任务中培训3-D类人动物。我们小组的一个签名目的是使用DeepMind在DeepMind中提供的资源和专业知识，以深入强化学习来探索复杂环境中的多代理系统，并使用这些基准来提高我们的理解。在这里，我们总结了我们团队的最新工作，并提出了一种分类法，我们认为这重点介绍了多代理研究中许多重要的开放挑战。