arXiv subjects

Morteza Haghir Chehreghani

Publications and source records attributed to Morteza Haghir Chehreghani.

At least 37 records · Page 2Linked to original sources

arXiv2025

Efficient Online Decision Tree Learning with Active Feature Acquisition

Constructing decision trees online is a classical machine learning problem. Existing works often assume that features are readily available for each incoming data point. However, in many real world applications, both feature values and the labels are unknown a priori and can only be obtained at a cost. For example, in medical diagnosis, doctors have to choose which tests to perform (i.e., making costly feature queries) on a patient in order to make a diagnosis decision (i.e., predicting labels). We provide a fresh perspective to tackle this practical challenge. Our framework consists of an active planning oracle embedded in an online learning scheme for which we investigate several information acquisition functions. Specifically, we employ a surrogate information acquisition function based on adaptive submodularity to actively query feature values with a minimal cost, while using a posterior sampling scheme to maintain a low regret for online prediction. We demonstrate the efficiency and effectiveness of our framework via extensive experiments on various real-world datasets. Our framework also naturally adapts to the challenging setting of online learning with concept drift and is shown to be competitive with baseline models while being more flexible.

cs.LG↗

arXiv2025

A Benchmark Dataset for Graph Regression with Homogeneous and Multi-Relational Variants

Graph-level regression underpins many real-world applications, yet public benchmarks remain heavily skewed toward molecular graphs and citation networks. This limited diversity hinders progress on models that must generalize across both homogeneous and heterogeneous graph structures. We introduce RelSC, a new graph-regression dataset built from program graphs that combine syntactic and semantic information extracted from source code. Each graph is labelled with the execution-time cost of the corresponding program, providing a continuous target variable that differs markedly from those found in existing benchmarks. RelSC is released in two complementary variants. RelSC-H supplies rich node features under a single (homogeneous) edge type, while RelSC-M preserves the original multi-relational structure, connecting nodes through multiple edge types that encode distinct semantic relationships. Together, these variants let researchers probe how representation choice influences model behaviour. We evaluate a diverse set of graph neural network architectures on both variants of RelSC. The results reveal consistent performance differences between the homogeneous and multi-relational settings, emphasising the importance of structural representation. These findings demonstrate RelSC's value as a challenging and versatile benchmark for advancing graph regression methods.

cs.LG↗

arXiv2025

Diversity-Aware Reinforcement Learning for de novo Drug Design

Fine-tuning a pre-trained generative model has demonstrated good performance in generating promising drug molecules. The fine-tuning task is often formulated as a reinforcement learning problem, where previous methods efficiently learn to optimize a reward function to generate potential drug molecules. Nevertheless, in the absence of an adaptive update mechanism for the reward function, the optimization process can become stuck in local optima. The efficacy of the optimal molecule in a local optimization may not translate to usefulness in the subsequent drug optimization process or as a potential standalone clinical candidate. Therefore, it is important to generate a diverse set of promising molecules. Prior work has modified the reward function by penalizing structurally similar molecules, primarily focusing on finding molecules with higher rewards. To date, no study has comprehensively examined how different adaptive update mechanisms for the reward function influence the diversity of generated molecules. In this work, we investigate a wide range of intrinsic motivation methods and strategies to penalize the extrinsic reward, and how they affect the diversity of the set of generated molecules. Our experiments reveal that combining structure- and prediction-based methods generally yields better results in terms of diversity.

cs.LG↗

arXiv2025

Bayesian Analysis of Combinatorial Gaussian Process Bandits

We consider the combinatorial volatile Gaussian process (GP) semi-bandit problem. Each round, an agent is provided a set of available base arms and must select a subset of them to maximize the long-term cumulative reward. We study the Bayesian setting and provide novel Bayesian cumulative regret bounds for three GP-based algorithms: GP-UCB, GP-BayesUCB and GP-TS. Our bounds extend previous results for GP-UCB and GP-TS to the infinite, volatile and combinatorial setting, and to the best of our knowledge, we provide the first regret bound for GP-BayesUCB. Volatile arms encompass other widely considered bandit problems such as contextual bandits. Furthermore, we employ our framework to address the challenging real-world problem of online energy-efficient navigation, where we demonstrate its effectiveness compared to the alternatives.

cs.LG↗

arXiv2025

Curriculum Reinforcement Learning for Complex Reward Functions

Reinforcement learning (RL) has emerged as a powerful tool for tackling control problems, but its practical application is often hindered by the complexity arising from intricate reward functions with multiple terms. The reward hypothesis posits that any objective can be encapsulated in a scalar reward function, yet balancing individual, potentially adversarial, reward terms without exploitation remains challenging. To overcome the limitations of traditional RL methods, which often require precise balancing of competing reward terms, we propose a two-stage reward curriculum that first maximizes a simple reward function and then transitions to the full, complex reward. We provide a method based on how well an actor fits a critic to automatically determine the transition point between the two stages. Additionally, we introduce a flexible replay buffer that enables efficient phase transfer by reusing samples from one stage in the next. We evaluate our method on the DeepMind control suite, modified to include an additional constraint term in the reward definitions. We further evaluate our method in a mobile robot scenario with even more competing reward terms. In both settings, our two-stage reward curriculum achieves a substantial improvement in performance compared to a baseline trained without curriculum. Instead of exploiting the constraint term in the reward, it is able to learn policies that balance task completion and constraint satisfaction. Our results demonstrate the potential of two-stage reward curricula for efficient and stable RL in environments with complex rewards, paving the way for more robust and adaptable robotic systems in real-world applications.

cs.LG↗

arXiv2025

Shift of Pairwise Similarities for Data Clustering

Several clustering methods (e.g., Normalized Cut and Ratio Cut) divide the Min Cut cost function by a cluster dependent factor (e.g., the size or the degree of the clusters), in order to yield a more balanced partitioning. We, instead, investigate adding such regularizations to the original cost function. We first consider the case where the regularization term is the sum of the squared size of the clusters, and then generalize it to adaptive regularization of the pairwise similarities. This leads to shifting (adaptively) the pairwise similarities which might make some of them negative. We then study the connection of this method to Correlation Clustering and then propose an efficient local search optimization algorithm with fast theoretical convergence rate to solve the new clustering problem. In the following, we investigate the shift of pairwise similarities on some common clustering methods, and finally, we demonstrate the superior performance of the method by extensive experiments on different datasets.

cs.LG↗

arXiv2025

Hierarchical Correlation Clustering and Tree Preserving Embedding

We propose a hierarchical correlation clustering method that extends the well-known correlation clustering to produce hierarchical clusters applicable to both positive and negative pairwise dissimilarities. Then, in the following, we study unsupervised representation learning with such hierarchical correlation clustering. For this purpose, we first investigate embedding the respective hierarchy to be used for tree preserving embedding and feature extraction. Thereafter, we study the extension of minimax distance measures to correlation clustering, as another representation learning paradigm. Finally, we demonstrate the performance of our methods on several datasets.

cs.LG↗

arXiv2025

Cost-Efficient Online Decision Making: A Combinatorial Multi-Armed Bandit Approach

Online decision making plays a crucial role in numerous real-world applications. In many scenarios, the decision is made based on performing a sequence of tests on the incoming data points. However, performing all tests can be expensive and is not always possible. In this paper, we provide a novel formulation of the online decision making problem based on combinatorial multi-armed bandits and take the (possibly stochastic) cost of performing tests into account. Based on this formulation, we provide a new framework for cost-efficient online decision making which can utilize posterior sampling or BayesUCB for exploration. We provide a theoretical analysis of Thompson Sampling for cost-efficient online decision making, and present various experimental results that demonstrate the applicability of our framework to real-world problems.

cs.LG↗

arXiv2024

Tree Ensembles for Contextual Bandits

We propose a new framework for contextual multi-armed bandits based on tree ensembles. Our framework adapts two widely used bandit methods, Upper Confidence Bound and Thompson Sampling, for both standard and combinatorial settings. As part of this framework, we propose a novel method of estimating the uncertainty in tree ensemble predictions. We further demonstrate the effectiveness of our framework via several experimental studies, employing XGBoost and random forests, two popular tree ensemble methods. Compared to state-of-the-art methods based on decision trees and neural networks, our methods exhibit superior performance in terms of both regret minimization and computational runtime, when applied to benchmark datasets and the real-world application of navigation over road networks.

cs.LG↗

arXiv2024

Analysing the Behaviour of Tree-Based Neural Networks in Regression Tasks

The landscape of deep learning has vastly expanded the frontiers of source code analysis, particularly through the utilization of structural representations such as Abstract Syntax Trees (ASTs). While these methodologies have demonstrated effectiveness in classification tasks, their efficacy in regression applications, such as execution time prediction from source code, remains underexplored. This paper endeavours to decode the behaviour of tree-based neural network models in the context of such regression challenges. We extend the application of established models--tree-based Convolutional Neural Networks (CNNs), Code2Vec, and Transformer-based methods--to predict the execution time of source code by parsing it to an AST. Our comparative analysis reveals that while these models are benchmarks in code representation, they exhibit limitations when tasked with regression. To address these deficiencies, we propose a novel dual-transformer approach that operates on both source code tokens and AST representations, employing cross-attention mechanisms to enhance interpretability between the two domains. Furthermore, we explore the adaptation of Graph Neural Networks (GNNs) to this tree-based problem, theorizing the inherent compatibility due to the graphical nature of ASTs. Empirical evaluations on real-world datasets showcase that our dual-transformer model outperforms all other tree-based neural networks and the GNN-based models. Moreover, our proposed dual transformer demonstrates remarkable adaptability and robust performance across diverse datasets.

cs.LG↗

arXiv2024

Passive and Active Learning of Driver Behavior from Electric Vehicles

Modeling driver behavior provides several advantages in the automotive industry, including prediction of electric vehicle energy consumption. Studies have shown that aggressive driving can consume up to 30% more energy than moderate driving, in certain driving scenarios. Machine learning methods are widely used for driver behavior classification, which, however, may yield some challenges such as sequence modeling on long time windows and lack of labeled data due to expensive annotation. To address the first challenge, passive learning of driver behavior, we investigate non-recurrent architectures such as self-attention models and convolutional neural networks with joint recurrence plots (JRP), and compare them with recurrent models. We find that self-attention models yield good performance, while JRP does not exhibit any significant improvement. However, with the window lengths of 5 and 10 seconds used in our study, none of the non-recurrent models outperform the recurrent models. To address the second challenge, we investigate several active learning methods with different informativeness measures. We evaluate uncertainty sampling, as well as more advanced methods, such as query by committee and active deep dropout. Our experiments demonstrate that some active sampling techniques can outperform random sampling, and therefore decrease the effort needed for annotation.

cs.LG↗

arXiv2024

Less Is More -- On the Importance of Sparsification for Transformers and Graph Neural Networks for TSP

Most of the recent studies tackling routing problems like the Traveling Salesman Problem (TSP) with machine learning use a transformer or Graph Neural Network (GNN) based encoder architecture. However, many of them apply these encoders naively by allowing them to aggregate information over the whole TSP instances. We, on the other hand, propose a data preprocessing method that allows the encoders to focus on the most relevant parts of the TSP instances only. In particular, we propose graph sparsification for TSP graph representations passed to GNNs and attention masking for TSP instances passed to transformers where the masks correspond to the adjacency matrices of the sparse TSP graph representations. Furthermore, we propose ensembles of different sparsification levels allowing models to focus on the most promising parts while also allowing information flow between all nodes of a TSP instance. In the experimental studies, we show that for GNNs appropriate sparsification and ensembles of different sparsification levels lead to substantial performance increases of the overall architecture. We also design a new, state-of-the-art transformer encoder with ensembles of attention masking. These transformers increase model performance from a gap of $0.16\%$ to $0.10\%$ for TSP instances of size 100 and from $0.02\%$ to $0.00\%$ for TSP instances of size 50.

cs.LG↗

arXiv2024

Online Learning Models for Vehicle Usage Prediction During COVID-19

Today, there is an ongoing transition to more sustainable transportation, for which an essential part is the switch from combustion engine vehicles to battery electric vehicles (BEVs). BEVs have many advantages from a sustainability perspective, but issues such as limited driving range and long recharge times slow down the transition from combustion engines. One way to mitigate these issues is by performing battery thermal preconditioning, which increases the energy efficiency of the battery. However, to optimally perform battery thermal preconditioning, the vehicle usage pattern needs to be known, i.e., how and when the vehicle will be used. This study attempts to predict the departure time and distance of the first drive each day using online machine learning models. The online machine learning models are trained and evaluated on historical driving data collected from a fleet of BEVs during the COVID-19 pandemic. Additionally, the prediction models are extended to quantify the uncertainty of their predictions, which can be used to decide whether the prediction should be used or dismissed. Based on our results, the best-performing prediction models yield an aggregated mean absolute error of 2.75 hours when predicting departure time and 13.37 km when predicting trip distance.

cs.LG↗

arXiv2024

Correlation Clustering with Active Learning of Pairwise Similarities

Correlation clustering is a well-known unsupervised learning setting that deals with positive and negative pairwise similarities. In this paper, we study the case where the pairwise similarities are not given in advance and must be queried in a cost-efficient way. Thereby, we develop a generic active learning framework for this task that benefits from several advantages, e.g., flexibility in the type of feedback that a user/annotator can provide, adaptation to any correlation clustering algorithm and query strategy, and robustness to noise. In addition, we propose and analyze a number of novel query strategies suited to this setting. We demonstrate the effectiveness of our framework and the proposed query strategies via several experimental studies.

cs.LG↗

arXiv2024

Utilizing Reinforcement Learning for de novo Drug Design

Deep learning-based approaches for generating novel drug molecules with specific properties have gained a lot of interest in the last few years. Recent studies have demonstrated promising performance for string-based generation of novel molecules utilizing reinforcement learning. In this paper, we develop a unified framework for using reinforcement learning for de novo drug design, wherein we systematically study various on- and off-policy reinforcement learning algorithms and replay buffers to learn an RNN-based policy to generate novel molecules predicted to be active against the dopamine receptor DRD2. Our findings suggest that it is advantageous to use at least both top-scoring and low-scoring molecules for updating the policy when structural diversity is essential. Using all generated molecules at an iteration seems to enhance performance stability for on-policy algorithms. In addition, when replaying high, intermediate, and low-scoring molecules, off-policy algorithms display the potential of improving the structural diversity and number of active molecules generated, but possibly at the cost of a longer exploration phase. Our work provides an open-source framework enabling researchers to investigate various reinforcement learning methods for de novo drug design.

q-bio.BM↗

arXiv2023

A Unified Active Learning Framework for Annotating Graph Data with Application to Software Source Code Performance Prediction

Most machine learning and data analytics applications, including performance engineering in software systems, require a large number of annotations and labelled data, which might not be available in advance. Acquiring annotations often requires significant time, effort, and computational resources, making it challenging. We develop a unified active learning framework specializing in software performance prediction to address this task. We begin by parsing the source code to an Abstract Syntax Tree (AST) and augmenting it with data and control flow edges. Then, we convert the tree representation of the source code to a Flow Augmented-AST graph (FA-AST) representation. Based on the graph representation, we construct various graph embeddings (unsupervised and supervised) into a latent space. Given such an embedding, the framework becomes task agnostic since active learning can be performed using any regression method and query strategy suited for regression. Within this framework, we investigate the impact of using different levels of information for active and passive learning, e.g., partially available labels and unlabeled test data. Our approach aims to improve the investment in AI models for different software performance predictions (execution time) based on the structure of the source code. Our real-world experiments reveal that respectable performance can be achieved by querying labels for only a small subset of all the data.

cs.SE↗

arXiv2023

A Deep Learning Framework for Generation and Analysis of Driving Scenario Trajectories

We propose a unified deep learning framework for the generation and analysis of driving scenario trajectories, and validate its effectiveness in a principled way. To model and generate scenarios of trajectories with different lengths, we develop two approaches. First, we adapt the Recurrent Conditional Generative Adversarial Networks (RC-GAN) by conditioning on the length of the trajectories. This provides us the flexibility to generate variable-length driving trajectories, a desirable feature for scenario test case generation in the verification of autonomous driving. Second, we develop an architecture based on Recurrent Autoencoder with GANs to obviate the variable length issue, wherein we train a GAN to learn/generate the latent representations of original trajectories. In this approach, we train an integrated feed-forward neural network to estimate the length of the trajectories to be able to bring them back from the latent space representation. In addition to trajectory generation, we employ the trained autoencoder as a feature extractor, for the purpose of clustering and anomaly detection, to obtain further insights into the collected scenario dataset. We experimentally investigate the performance of the proposed framework on real-world scenario trajectories obtained from in-field data collection.

cs.CV↗

arXiv2023

Recovery Bounds on Class-Based Optimal Transport: A Sum-of-Norms Regularization Framework

We develop a novel theoretical framework for understating OT schemes respecting a class structure. For this purpose, we propose a convex OT program with a sum-of-norms regularization term, which provably recovers the underlying class structure under geometric assumptions. Furthermore, we derive an accelerated proximal algorithm with a closed-form projection and proximal operator scheme, thereby affording a more scalable algorithm for computing optimal transport plans. We provide a novel argument for the uniqueness of the optimum even in the absence of strong convexity. Our experiments show that the new regularizer not only results in a better preservation of the class structure in the data but also yields additional robustness to the data geometry, compared to previous regularizers.

cs.LG↗