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.

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.

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.

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。

定位移动机器人的一种常见方法是测量已知位置点的距离，称为锚点。从距离测量值中定位设备通常是由于测量模型的非线性而作为非凸优化问题。当使用局部迭代求解器（如高斯 - 牛顿）时，非凸优化问题可能会产生次优的解决方案。在本文中，我们为连续范围的本地化设计了最佳证书。我们的公式可以整合运动，从而确保溶液的平滑度，并且对于仅从几个距离测量值进行定位至关重要。拟议的证书几乎没有额外的成本，因为它的复杂性与稀疏本地求解器本身的复杂性相同：位置数量的线性。我们在仿真和现实世界数据集中显示，有效的本地求解器通常会找到全球最佳解决方案（通过我们的证书确认），而当没有证书确认时，简单的随机重新初始化最终会导致可认证的最佳选择。

我们提出了使用镜面多声激光雷达返回的方法来检测和映射镜面表面，这些表面可能是依赖直接单刻钟返回的常规LIDAR系统看不见的。我们得出将这些多声音返回的时间和到达的表达式与镜面表面上的散射点相关联，然后使用这些表达式来制定技术以检索镜面几何时，当场景被单光束扫描或照亮时带有多光束闪光灯。我们还考虑了透明的镜面表面的特殊情况，可以将表面反射与散布在表面后面的物体上的光混合在一起。