In the realm of quantum-effect devices and materials, two-dimensional electron gases (2DEGs) stand as fundamental structures that promise transformative technologies. However, the presence of impurities and defects in 2DEGs poses substantial challenges, impacting carrier mobility, conductivity, and quantum coherence time. To address this, we harness the power of scanning gate microscopy (SGM) and employ three distinct machine learning techniques to estimate the background potential of 2DEGs from SGM data: image-to-image translation using generative adversarial neural networks, cellular neural network, and evolutionary search. Our findings, despite data constraints, highlight the effectiveness of an evolutionary search algorithm in this context, offering a novel approach for defect analysis. This work not only advances our understanding of 2DEGs but also underscores the potential of machine learning in probing quantum materials, with implications for quantum computing and nanoelectronics.

Recent years have witnessed a surge in research on machine learning for combinatorial optimization since learning-based approaches can outperform traditional heuristics and approximate exact solvers at a lower computation cost. However, most existing work on supervised neural combinatorial optimization focuses on TSP instances with a fixed number of cities and requires large amounts of training samples to achieve a good performance, making them less practical to be applied to realistic optimization scenarios. This work aims to develop a data-driven graph representation learning method for solving travelling salesman problems (TSPs) with various numbers of cities. To this end, we propose an edge-aware graph autoencoder (EdgeGAE) model that can learn to solve TSPs after being trained on solution data of various sizes with an imbalanced distribution. We formulate the TSP as a link prediction task on sparse connected graphs. A residual gated encoder is trained to learn latent edge embeddings, followed by an edge-centered decoder to output link predictions in an end-to-end manner. To improve the model's generalization capability of solving large-scale problems, we introduce an active sampling strategy into the training process. In addition, we generate a benchmark dataset containing 50,000 TSP instances with a size from 50 to 500 cities, following an extremely scale-imbalanced distribution, making it ideal for investigating the model's performance for practical applications. We conduct experiments using different amounts of training data with various scales, and the experimental results demonstrate that the proposed data-driven approach achieves a highly competitive performance among state-of-the-art learning-based methods for solving TSPs.

Symbolic regression (SR) describes the task of finding a symbolic function that accurately represents the connection between given input and output data. At the same time, the function should be as simple as possible to ensure robustness against noise and interpretability. This is of particular interest for applications where the aim is to (mathematically) analyze the resulting function afterward or get further insights into the process to ensure trustworthiness, for instance, in physical or chemical sciences (Quade et al., 2016; Angelis et al., 2023; Wang et al., 2019). The range of possible applications of SR is therefore vast, from predicting the dynamics of ecosystems (Chen et al., 2019), forecasting the solar power for energy production (Quade et al., 2016), estimating the development of financial markets (Liu and Guo, 2023), analyzing the stability of certain materials (He and Zhang, 2021) to planning optimal trajectories for robots (Oplatkova and Zelinka, 2007), to name but a few. Moreover, as Angelis et al. (2023) points out, the number of papers on SR has increased significantly in recent years, highlighting the relevance and research interest in this area. SR is a specific regression task in machine learning that aims to find an accurate model without any assumption by the user related to the specific data set.

Attention to data-driven optimization approaches, including the well-known stochastic gradient descent method, has grown significantly over recent decades, but data-driven constraints have rarely been studied, because of the computational challenges of projections onto the feasible set defined by these hard constraints. In this paper, we focus on the non-smooth convex-concave stochastic minimax regime and formulate the data-driven constraints as expectation constraints. The minimax expectation constrained problem subsumes a broad class of real-world applications, including two-player zero-sum game and data-driven robust optimization. We propose a class of efficient primal-dual algorithms to tackle the minimax expectation-constrained problem, and show that our algorithms converge at the optimal rate of $\mathcal{O}(\frac{1}{\sqrt{N}})$. We demonstrate the practical efficiency of our algorithms by conducting numerical experiments on large-scale real-world applications.

Molecular retrosynthesis is a significant and complex problem in the field of chemistry, however, traditional manual synthesis methods not only need well-trained experts but also are time-consuming. With the development of big data and machine learning, artificial intelligence (AI) based retrosynthesis is attracting more attention and is becoming a valuable tool for molecular retrosynthesis. At present, Monte Carlo tree search is a mainstream search framework employed to address this problem. Nevertheless, its search efficiency is compromised by its large search space. Therefore, we propose a novel approach for retrosynthetic route planning based on evolutionary optimization, marking the first use of Evolutionary Algorithm (EA) in the field of multi-step retrosynthesis. The proposed method involves modeling the retrosynthetic problem into an optimization problem, defining the search space and operators. Additionally, to improve the search efficiency, a parallel strategy is implemented. The new approach is applied to four case products, and is compared with Monte Carlo tree search. The experimental results show that, in comparison to the Monte Carlo tree search algorithm, EA significantly reduces the number of calling single-step model by an average of 53.9%. The time required to search three solutions decreased by an average of 83.9%, and the number of feasible search routes increases by 5 times.

We revisit the Reinforce policy gradient algorithm from the literature. Note that this algorithm typically works with cost returns obtained over random length episodes obtained from either termination upon reaching a goal state (as with episodic tasks) or from instants of visit to a prescribed recurrent state (in the case of continuing tasks). We propose a major enhancement to the basic algorithm. We estimate the policy gradient using a function measurement over a perturbed parameter by appealing to a class of random search approaches. This has advantages in the case of systems with infinite state and action spaces as it relax some of the regularity requirements that would otherwise be needed for proving convergence of the Reinforce algorithm. Nonetheless, we observe that even though we estimate the gradient of the performance objective using the performance objective itself (and not via the sample gradient), the algorithm converges to a neighborhood of a local minimum. We also provide a proof of convergence for this new algorithm.

Additionally, the strong dependency among in-context examples makes it an NP-hard combinatorial optimization problem and enumerating all permutations is infeasible. Hence we propose LENS, a fiLter-thEN-Search method to tackle this challenge in two stages: First we filter the dataset to obtain informative in-context examples individually. Specifically, we propose a novel metric, InfoScore, to evaluate the example's in-context informativeness based on the language model's feedback, and further propose a progressive filtering process to filter out uninformative examples. Then we propose diversity-guided example search which iteratively refines and evaluates the selected example permutations, to find examples that fully depict the task. The experimental results show that LENS significantly outperforms a wide range of baselines.

We present a coordination method for multiple mobile manipulators to sort objects in clutter. We consider the object rearrangement problem in which the objects must be sorted into different groups in a particular order. In clutter, the order constraints could not be easily satisfied since some objects occlude other objects so the occluded ones are not directly accessible to the robots. Those objects occluding others need to be moved more than once to make the occluded objects accessible. Such rearrangement problems fall into the class of nonmonotone rearrangement problems which are computationally intractable. While the nonmonotone problems with order constraints are harder, involving with multiple robots requires another computation for task allocation. The proposed method first finds a sequence of objects to be sorted using a search such that the order constraint in each group is satisfied. The search can solve nonmonotone instances that require temporal relocation of some objects to access the next object to be sorted. Once a complete sorting sequence is found, the objects in the sequence are assigned to multiple mobile manipulators using a greedy allocation method. We develop four versions of the method with different search strategies. In the experiments, we show that our method can find a sorting sequence quickly (e.g., 4.6 sec with 20 objects sorted into five groups) even though the solved instances include hard nonmonotone ones. The extensive tests and the experiments in simulation show the ability of the method to solve the real-world sorting problem using multiple mobile manipulators.

Recent advances in graph neural network architectures and increased computation power have revolutionized the field of combinatorial optimization (CO). Among the proposed models for CO problems, Neural Improvement (NI) models have been particularly successful. However, existing NI approaches are limited in their applicability to problems where crucial information is encoded in the edges, as they only consider node features and node-wise positional encodings. To overcome this limitation, we introduce a novel NI model capable of handling graph-based problems where information is encoded in the nodes, edges, or both. The presented model serves as a fundamental component for hill-climbing-based algorithms that guide the selection of neighborhood operations for each iteration. Conducted experiments demonstrate that the proposed model can recommend neighborhood operations that outperform conventional versions for the Preference Ranking Problem with a performance in the 99th percentile. We also extend the proposal to two well-known problems: the Traveling Salesman Problem and the Graph Partitioning Problem, recommending operations in the 98th and 97th percentile, respectively.

Gait generation for soft robots is challenging due to the nonlinear dynamics and high dimensional input spaces of soft actuators. Limitations in soft robotic control and perception force researchers to hand-craft open loop controllers for gait sequences, which is a non-trivial process. Moreover, short soft actuator lifespans and natural variations in actuator behavior limit machine learning techniques to settings that can be learned on the same time scales as robot deployment. Lastly, simulation is not always possible, due to heterogeneity and nonlinearity in soft robotic materials and their dynamics change due to wear. We present a sample-efficient, simulation free, method for self-generating soft robot gaits, using very minimal computation. This technique is demonstrated on a motorized soft robotic quadruped that walks using four legs constructed from 16 "handed shearing auxetic" (HSA) actuators. To manage the dimension of the search space, gaits are composed of two sequential sets of leg motions selected from 7 possible primitives. Pairs of primitives are executed on one leg at a time; we then select the best-performing pair to execute while moving on to subsequent legs. This method -- which uses no simulation, sophisticated computation, or user input -- consistently generates good translation and rotation gaits in as low as 4 minutes of hardware experimentation, outperforming hand-crafted gaits. This is the first demonstration of completely autonomous gait generation in a soft robot.