Estimation of heterogeneous treatment effects (HTE) is of prime importance in many disciplines, ranging from personalized medicine to economics among many others. Random forests have been shown to be a flexible and powerful approach to HTE estimation in both randomized trials and observational studies. In particular "causal forests", introduced by Athey, Tibshirani and Wager (2019), along with the R implementation in package grf were rapidly adopted. A related approach, called "model-based forests", that is geared towards randomized trials and simultaneously captures effects of both prognostic and predictive variables, was introduced by Seibold, Zeileis and Hothorn (2018) along with a modular implementation in the R package model4you. Here, we present a unifying view that goes beyond the theoretical motivations and investigates which computational elements make causal forests so successful and how these can be blended with the strengths of model-based forests. To do so, we show that both methods can be understood in terms of the same parameters and model assumptions for an additive model under L2 loss. This theoretical insight allows us to implement several flavors of "model-based causal forests" and dissect their different elements in silico. The original causal forests and model-based forests are compared with the new blended versions in a benchmark study exploring both randomized trials and observational settings. In the randomized setting, both approaches performed akin. If confounding was present in the data generating process, we found local centering of the treatment indicator with the corresponding propensities to be the main driver for good performance. Local centering of the outcome was less important, and might be replaced or enhanced by simultaneous split selection with respect to both prognostic and predictive effects.

Automating scientific discovery has been a grand goal of Artificial Intelligence (AI) and will bring tremendous societal impact. Learning symbolic expressions from experimental data is a vital step in AI-driven scientific discovery. Despite exciting progress, most endeavors have focused on the horizontal discovery paths, i.e., they directly search for the best expression in the full hypothesis space involving all the independent variables. Horizontal paths are challenging due to the exponentially large hypothesis space involving all the independent variables. We propose Vertical Symbolic Regression (VSR) to expedite symbolic regression. The VSR starts by fitting simple expressions involving a few independent variables under controlled experiments where the remaining variables are held constant. It then extends the expressions learned in previous rounds by adding new independent variables and using new control variable experiments allowing these variables to vary. The first few steps in vertical discovery are significantly cheaper than the horizontal path, as their search is in reduced hypothesis spaces involving a small set of variables. As a consequence, vertical discovery has the potential to supercharge state-of-the-art symbolic regression approaches in handling complex equations with many contributing factors. Theoretically, we show that the search space of VSR can be exponentially smaller than that of horizontal approaches when learning a class of expressions. Experimentally, VSR outperforms several baselines in learning symbolic expressions involving many independent variables.

This paper introduces a novel method to estimate distance fields from noisy point clouds using Gaussian Process (GP) regression. Distance fields, or distance functions, gained popularity for applications like point cloud registration, odometry, SLAM, path planning, shape reconstruction, etc. A distance field provides a continuous representation of the scene defined as the shortest distance from any query point and the closest surface. The key concept of the proposed method is the transformation of a GP-inferred latent scalar field into an accurate distance field by using a reverting function related to the kernel inverse. The latent field can be interpreted as a smooth occupancy map. This paper provides the theoretical derivation of the proposed method as well as a novel uncertainty proxy for the distance estimates. The improved performance compared with existing distance fields is demonstrated with simulated experiments. The level of accuracy of the proposed approach enables novel applications that rely on precise distance estimation: this work presents echolocation and mapping frameworks for ultrasonic-guided wave sensing in metallic structures. These methods leverage the proposed distance field with a physics-based measurement model accounting for the propagation of the ultrasonic waves in the material. Real-world experiments are conducted to demonstrate the soundness of these frameworks.

The theory of belief functions [162, 67] is a modelling language for representing and combining elementary items of evidence, which do not necessarily come in the form of sharp statements, with the goal of maintaining a mathematical representation of an agent's beliefs about those aspects of the world which the agent is unable to predict with reasonable certainty. While arguably a more appropriate mathematical description of uncertainty than classical probability theory, for the reasons we have thoroughly explored in [50], the theory of evidence is relatively simple to understand and implement, and does not require one to abandon the notion of an event, as is the case, for instance, for Walley's imprecise probability theory [193]. It is grounded in the beautiful mathematics of random sets, and exhibits strong relationships with many other theories of uncertainty. As mathematical objects, belief functions have fascinating properties in terms of their geometry, algebra [207] and combinatorics. Despite initial concerns about the computational complexity of a naive implementation of the theory of evidence, evidential reasoning can actually be implemented on large sample spaces [156] and in situations involving the combination of numerous pieces of evidence [74]. Elementary items of evidence often induce simple belief functions, which can be combined very efficiently with complexity O(n + 1).

GeoAI, or geospatial artificial intelligence, is an exciting new area that leverages artificial intelligence (AI), geospatial big data and massive computing power to solve problems in high automation and intelligence (Li 2020; 2021). The term was first coined at an Association for Computing Machinery (ACM) workshop in 2017 and then quickly picked up by industry giants Microsoft and Esri for providing new ways of analyzing geospatial data in a cloud environment. The rapid advances of GeoAI in both academia and industry are attributed to three factors: (1) the proliferation of geospatial big data has provided abundant information for researchers to study the environment and society; (2) the recent breakthrough in AI and machine learning (especially deep learning) has better positioned AI for complex and realworld problems; and (3) the fast developments in computing technology, such as Graphics Processing Unit computing, have made it possible to run compute-intensive models using big data. GeoAI evolves as AI evolves, but it is not simply an application of AI in geography. Instead, GeoAI is an interdisciplinary field that injects spatial theories and concepts to make AI more powerful and suitable for tackling geospatial problems.

Online recruitment platforms typically employ Person-Job Fit models in the core service that automatically match suitable job seekers with appropriate job positions. While existing works leverage historical or contextual information, they often disregard a crucial aspect: job seekers' social relationships in professional networks. This paper emphasizes the importance of incorporating professional networks into the Person-Job Fit model. Our innovative approach consists of two stages: (1) defining a Workplace Heterogeneous Information Network (WHIN) to capture heterogeneous knowledge, including professional connections and pre-training representations of various entities using a heterogeneous graph neural network; (2) designing a Contextual Social Attention Graph Neural Network (CSAGNN) that supplements users' missing information with professional connections' contextual information. We introduce a job-specific attention mechanism in CSAGNN to handle noisy professional networks, leveraging pre-trained entity representations from WHIN. We demonstrate the effectiveness of our approach through experimental evaluations conducted across three real-world recruitment datasets from LinkedIn, showing superior performance compared to baseline models.

Context: Technical debt (TD) is a well-known metaphor for the long-term effects of architectural decisions in software development and the trade-off between producing high-quality, effective, and efficient code and meeting a release schedule. Thus, the code degrades and needs refactoring. A lack of resources, time, knowledge, or experience on the development team might cause TD in any software development project. Objective: In the context of TD detection, NLP has been utilized to identify the presence of TD automatically and even recognize specific types of TD. However, the enormous variety of feature extraction approaches and ML/DL algorithms employed in the literature often hinders researchers from trying to improve their performance. Method: In light of this, this SLR proposes a taxonomy of feature extraction techniques and algorithms used in technical debt detection: its objective is to compare and benchmark their performance in the examined studies. Results: We selected 55 articles that passed the quality evaluation of this SLR. We then investigated which feature extractions and algorithms were employed to identify TD in each SDLC phase. All approaches proposed in the analyzed studies were grouped into NLP, NLP+ML, and NLP+DL. This allows us to discuss the performance in three different ways. Conclusion: Overall, the NLP+DL group consistently outperforms in precision and F1-score for all projects, and in all but one project for the recall metric. Regarding the feature extraction techniques, the PTWE consistently achieves higher precision, recall, and F1-score for each project analyzed. Furthermore, TD types have been mapped, when possible, to SDLC phases: this served to determine the best-performing feature extractions and algorithms for each SDLC phase. Finally, based on the SLR results, we also identify implications that could be of concern to researchers and practitioners.

AI algorithms at the edge demand smaller model sizes and lower computational complexity. To achieve these objectives, we adopt a green learning (GL) paradigm rather than the deep learning paradigm. GL has three modules: 1) unsupervised representation learning, 2) supervised feature learning, and 3) supervised decision learning. We focus on the second module in this work. In particular, we derive new discriminant features from proper linear combinations of input features, denoted by x, obtained in the first module. They are called complementary and raw features, respectively. Along this line, we present a novel supervised learning method to generate highly discriminant complementary features based on the least-squares normal transform (LNT). LNT consists of two steps. First, we convert a C-class classification problem to a binary classification problem. The two classes are assigned with 0 and 1, respectively. Next, we formulate a least-squares regression problem from the N-dimensional (N-D) feature space to the 1-D output space, and solve the least-squares normal equation to obtain one N-D normal vector, denoted by a1. Since one normal vector is yielded by one binary split, we can obtain M normal vectors with M splits. Then, Ax is called an LNT of x, where transform matrix A in R^{M by N} by stacking aj^T, j=1, ..., M, and the LNT, Ax, can generate M new features. The newly generated complementary features are shown to be more discriminant than the raw features. Experiments show that the classification performance can be improved by these new features.

Determining whether a molecule can be synthesized is crucial for many aspects of chemistry and drug discovery, allowing prioritization of experimental work and ranking molecules in de novo design tasks. Existing scoring approaches to assess synthetic feasibility struggle to extrapolate to out-of-distribution chemical spaces or fail to discriminate based on minor differences such as chirality that might be obvious to trained chemists. This work aims to address these limitations by introducing the Focused Synthesizability score (FSscore), which learns to rank structures based on binary preferences using a graph attention network. First, a baseline trained on an extensive set of reactant-product pairs is established that subsequently is fine-tuned with expert human feedback on a chemical space of interest. Fine-tuning on focused datasets improves performance on these chemical scopes over the pre-trained model exhibiting moderate performance and generalizability. This enables distinguishing hard- from easy-to-synthesize molecules and improving the synthetic accessibility of generative model outputs. On very complex scopes with limited labels achieving satisfactory gains remains challenging. The FSscore showcases how human expert feedback can be utilized to optimize the assessment of synthetic feasibility for a variety of applications.

Graph clustering is a fundamental and challenging task in the field of graph mining where the objective is to group the nodes into clusters taking into consideration the topology of the graph. It has several applications in diverse domains spanning social network analysis, recommender systems, computer vision, and bioinformatics. In this work, we propose a novel method, DGCluster, which primarily optimizes the modularity objective using graph neural networks and scales linearly with the graph size. Our method does not require the number of clusters to be specified as a part of the input and can also leverage the availability of auxiliary node level information. We extensively test DGCluster on several real-world datasets of varying sizes, across multiple popular cluster quality metrics. Our approach consistently outperforms the state-of-the-art methods, demonstrating significant performance gains in almost all settings.