这项研究通过对三种不同类型的模型进行基准评估来调查机器学习模型对产生反事实解释的影响：决策树（完全透明，可解释的，白色盒子模型），随机森林（一种半解释，灰色盒模型）和神经网络（完全不透明的黑盒模型）。我们在五个不同数据集（Compas，成人，德国，德语，糖尿病和乳腺癌）中使用四种算法（DICE，WatchERCF，原型和GrowingSpheresCF）测试了反事实生成过程。我们的发现表明：（1）不同的机器学习模型对反事实解释的产生没有影响； （2）基于接近性损失函数的唯一算法是不可行的，不会提供有意义的解释； （3）在不保证反事实生成过程中的合理性的情况下，人们无法获得有意义的评估结果。如果对当前的最新指标进行评估，则不考虑其内部机制中不合理的算法将导致偏见和不可靠的结论； （4）强烈建议对定性分析（以及定量分析），以确保对反事实解释和偏见的潜在识别进行强有力的分析。

Accurate determination of a small molecule candidate (ligand) binding pose in its target protein pocket is important for computer-aided drug discovery. Typical rigid-body docking methods ignore the pocket flexibility of protein, while the more accurate pose generation using molecular dynamics is hindered by slow protein dynamics. We develop a tiered tensor transform (3T) algorithm to rapidly generate diverse protein-ligand complex conformations for both pose and affinity estimation in drug screening, requiring neither machine learning training nor lengthy dynamics computation, while maintaining both coarse-grain-like coordinated protein dynamics and atomistic-level details of the complex pocket. The 3T conformation structures we generate are closer to experimental co-crystal structures than those generated by docking software, and more importantly achieve significantly higher accuracy in active ligand classification than traditional ensemble docking using hundreds of experimental protein conformations. 3T structure transformation is decoupled from the system physics, making future usage in other computational scientific domains possible.

We seek methods to model, control, and analyze robot teams performing environmental monitoring tasks. During environmental monitoring, the goal is to have teams of robots collect various data throughout a fixed region for extended periods of time. Standard bottom-up task assignment methods do not scale as the number of robots and task locations increases and require computationally expensive replanning. Alternatively, top-down methods have been used to combat computational complexity, but most have been limited to the analysis of methods which focus on transition times between tasks. In this work, we study a class of nonlinear macroscopic models which we use to control a time-varying distribution of robots performing different tasks throughout an environment. Our proposed ensemble model and control maintains desired time-varying populations of robots by leveraging naturally occurring interactions between robots performing tasks. We validate our approach at multiple fidelity levels including experimental results, suggesting the effectiveness of our approach to perform environmental monitoring.

Any strategy used to distribute a robot ensemble over a set of sequential tasks is subject to inaccuracy due to robot-level uncertainties and environmental influences on the robots' behavior. We approach the problem of inaccuracy during task allocation by modeling and controlling the overall ensemble behavior. Our model represents the allocation problem as a stochastic jump process and we regulate the mean and variance of such a process. The main contributions of this paper are: Establishing a structure for the transition rates of the equivalent stochastic jump process and formally showing that this approach leads to decoupled parameters that allow us to adjust the first- and second-order moments of the ensemble distribution over tasks, which gives the flexibility to decrease the variance in the desired final distribution. This allows us to directly shape the impact of uncertainties on the group allocation over tasks. We introduce a detailed procedure to design the gains to achieve the desired mean and show how the additional parameters impact the covariance matrix, which is directly associated with the degree of task allocation precision. Our simulation and experimental results illustrate the successful control of several robot ensembles during task allocation.

This paper focuses on the broadcast of information on robot networks with stochastic network interconnection topologies. Problematic communication networks are almost unavoidable in areas where we wish to deploy multi-robotic systems, usually due to a lack of environmental consistency, accessibility, and structure. We tackle this problem by modeling the broadcast of information in a multi-robot communication network as a stochastic process with random arrival times, which can be produced by irregular robot movements, wireless attenuation, and other environmental factors. Using this model, we provide and analyze a receding horizon control strategy to control the statistics of the information broadcast. The resulting strategy compels the robots to re-direct their communication resources to different neighbors according to the current propagation process to fulfill global broadcast requirements. Based on this method, we provide an approach to compute the expected time to broadcast the message to all nodes. Numerical examples are provided to illustrate the results.

We revisit the domain of off-policy policy optimization in RL from the perspective of coordinate ascent. One commonly-used approach is to leverage the off-policy policy gradient to optimize a surrogate objective -- the total discounted in expectation return of the target policy with respect to the state distribution of the behavior policy. However, this approach has been shown to suffer from the distribution mismatch issue, and therefore significant efforts are needed for correcting this mismatch either via state distribution correction or a counterfactual method. In this paper, we rethink off-policy learning via Coordinate Ascent Policy Optimization (CAPO), an off-policy actor-critic algorithm that decouples policy improvement from the state distribution of the behavior policy without using the policy gradient. This design obviates the need for distribution correction or importance sampling in the policy improvement step of off-policy policy gradient. We establish the global convergence of CAPO with general coordinate selection and then further quantify the convergence rates of several instances of CAPO with popular coordinate selection rules, including the cyclic and the randomized variants of CAPO. We then extend CAPO to neural policies for a more practical implementation. Through experiments, we demonstrate that CAPO provides a competitive approach to RL in practice.

Many real-world continuous control problems are in the dilemma of weighing the pros and cons, multi-objective reinforcement learning (MORL) serves as a generic framework of learning control policies for different preferences over objectives. However, the existing MORL methods either rely on multiple passes of explicit search for finding the Pareto front and therefore are not sample-efficient, or utilizes a shared policy network for coarse knowledge sharing among policies. To boost the sample efficiency of MORL, we propose Q-Pensieve, a policy improvement scheme that stores a collection of Q-snapshots to jointly determine the policy update direction and thereby enables data sharing at the policy level. We show that Q-Pensieve can be naturally integrated with soft policy iteration with convergence guarantee. To substantiate this concept, we propose the technique of Q replay buffer, which stores the learned Q-networks from the past iterations, and arrive at a practical actor-critic implementation. Through extensive experiments and an ablation study, we demonstrate that with much fewer samples, the proposed algorithm can outperform the benchmark MORL methods on a variety of MORL benchmark tasks.

Transfer operators offer linear representations and global, physically meaningful features of nonlinear dynamical systems. Discovering transfer operators, such as the Koopman operator, require careful crafted dictionaries of observables, acting on states of the dynamical system. This is ad hoc and requires the full dataset for evaluation. In this paper, we offer an optimization scheme to allow joint learning of the observables and Koopman operator with online data. Our results show we are able to reconstruct the evolution and represent the global features of complex dynamical systems.

Change detection (CD) aims to find the difference between two images at different times and outputs a change map to represent whether the region has changed or not. To achieve a better result in generating the change map, many State-of-The-Art (SoTA) methods design a deep learning model that has a powerful discriminative ability. However, these methods still get lower performance because they ignore spatial information and scaling changes between objects, giving rise to blurry or wrong boundaries. In addition to these, they also neglect the interactive information of two different images. To alleviate these problems, we propose our network, the Scale and Relation-Aware Siamese Network (SARAS-Net) to deal with this issue. In this paper, three modules are proposed that include relation-aware, scale-aware, and cross-transformer to tackle the problem of scene change detection more effectively. To verify our model, we tested three public datasets, including LEVIR-CD, WHU-CD, and DSFIN, and obtained SoTA accuracy. Our code is available at https://github.com/f64051041/SARAS-Net.

We develop a Synthetic Fusion Pyramid Network (SPF-Net) with a scale-aware loss function design for accurate crowd counting. Existing crowd-counting methods assume that the training annotation points were accurate and thus ignore the fact that noisy annotations can lead to large model-learning bias and counting error, especially for counting highly dense crowds that appear far away. To the best of our knowledge, this work is the first to properly handle such noise at multiple scales in end-to-end loss design and thus push the crowd counting state-of-the-art. We model the noise of crowd annotation points as a Gaussian and derive the crowd probability density map from the input image. We then approximate the joint distribution of crowd density maps with the full covariance of multiple scales and derive a low-rank approximation for tractability and efficient implementation. The derived scale-aware loss function is used to train the SPF-Net. We show that it outperforms various loss functions on four public datasets: UCF-QNRF, UCF CC 50, NWPU and ShanghaiTech A-B datasets. The proposed SPF-Net can accurately predict the locations of people in the crowd, despite training on noisy training annotations.