George Panagopoulos

George Panagopoulos

Estimating heterogeneous treatment effects with machine learning has attracted substantial attention in both academic research and industrial practice. However, the two communities often evaluate models under markedly different conditions. Methodological work typically relies on semi-simulated benchmarks and metrics that require counterfactual outcomes, whereas real-world applications rely on observable metrics based on ranking or test outcomes. Despite the well-known gap between methodological progress and practical deployment, the relationship between these evaluation regimes has not been examined systematically. We conduct a large-scale empirical study of treatment effect evaluation across standard semi-simulated benchmark families and real-world datasets. Our benchmark covers meta-learners paired with multiple base learners, as well as specialized causal machine learning models. We evaluate these methods using observable metrics common in application-oriented literature, alongside counterfactual metrics commonly used in methods papers. Our results reveal two complementary gaps. First, counterfactual metrics do not reliably recover the estimators preferred by observable metrics, even on the same semi-simulated benchmarks. Second, rankings obtained on semi-simulated benchmarks do not transfer to real datasets. We further find that simple meta-learners with strong base models are consistently competitive, in contrast to specialized causal models. Overall, our findings suggest that progress in treatment effect estimation research should not be assessed solely through counterfactual metrics and semi-simulated benchmarks, but it would benefit from incorporating observable metrics and real-data validation.

Roman Bresson, Giannis Nikolentzos, George Panagopoulos et al.

In recent years, Graph Neural Networks (GNNs) have become the de facto tool for learning node and graph representations. Most GNNs typically consist of a sequence of neighborhood aggregation (a.k.a., message-passing) layers, within which the representation of each node is updated based on those of its neighbors. The most expressive message-passing GNNs can be obtained through the use of the sum aggregator and of MLPs for feature transformation, thanks to their universal approximation capabilities. However, the limitations of MLPs recently motivated the introduction of another family of universal approximators, called Kolmogorov-Arnold Networks (KANs) which rely on a different representation theorem. In this work, we compare the performance of KANs against that of MLPs on graph learning tasks. We implement three new KAN-based GNN layers, inspired respectively by the GCN, GAT and GIN layers. We evaluate two different implementations of KANs using two distinct base families of functions, namely B-splines and radial basis functions. We perform extensive experiments on node classification, link prediction, graph classification and graph regression datasets. Our results indicate that KANs are on-par with or better than MLPs on all tasks studied in this paper. We also show that the size and training speed of RBF-based KANs is only marginally higher than for MLPs, making them viable alternatives. Code available at https://github.com/RomanBresson/KAGNN.

George Panagopoulos, Daniele Malitesta, Fragkiskos D. Malliaros et al.

Estimating causal effects in e-commerce tends to involve costly treatment assignments which can be impractical in large-scale settings. Leveraging machine learning to predict such treatment effects without actual intervention is a standard practice to diminish the risk. However, existing methods for treatment effect prediction tend to rely on training sets of substantial size, which are built from real experiments and are thus inherently risky to create. In this work we propose a graph neural network to diminish the required training set size, relying on graphs that are common in e-commerce data. Specifically, we view the problem as node regression with a restricted number of labeled instances, develop a two-model neural architecture akin to previous causal effect estimators, and test varying message-passing layers for encoding. Furthermore, as an extra step, we combine the model with an acquisition function to guide the creation of the training set in settings with extremely low experimental budget. The framework is flexible since each step can be used separately with other models or treatment policies. The experiments on real large-scale networks indicate a clear advantage of our methodology over the state of the art, which in many cases performs close to random, underlining the need for models that can generalize with limited supervision to reduce experimental risks.

George Panagopoulos, Johannes F. Lutzeyer, Sofiane Ennadir et al.

Genomic studies face a vast hypothesis space, while interventions such as gene perturbations remain costly and time-consuming. To accelerate such experiments, gene perturbation models predict the transcriptional outcome of interventions. Since constructing the training set is challenging, active learning is often employed in a "lab-in-the-loop" process. While this strategy makes training more targeted, it is substantially slower, as it fails to exploit the inherent parallelizability of Perturb-seq experiments. Here, we focus on graph neural network-based gene perturbation models and propose a subset selection method that, unlike active learning, selects the training perturbations in one shot. Our method chooses the interventions that maximize the propagation of the supervision signal to the model. The selection criterion is defined over the input knowledge graph and is optimized with submodular maximization, ensuring a near-optimal guarantee. Experimental results across multiple datasets show that, in addition to providing months of acceleration compared to active learning, the method improves the stability of perturbation choices while maintaining competitive predictive accuracy.

George Panagopoulos, Nikolaos Tziortziotis, Michalis Vazirgiannis et al.

Finding the seed set that maximizes the influence spread over a network is a well-known NP-hard problem. Though a greedy algorithm can provide near-optimal solutions, the subproblem of influence estimation renders the solutions inefficient. In this work, we propose \textsc{Glie}, a graph neural network that learns how to estimate the influence spread of the independent cascade. \textsc{Glie} relies on a theoretical upper bound that is tightened through supervised training. Experiments indicate that it provides accurate influence estimation for real graphs up to 10 times larger than the train set. Subsequently, we incorporate it into two influence maximization techniques. We first utilize Cost Effective Lazy Forward optimization substituting Monte Carlo simulations with \textsc{Glie}, surpassing the benchmarks albeit with a computational overhead. To improve computational efficiency we develop a provably submodular influence spread based on \textsc{Glie}'s representations, to rank nodes while building the seed set adaptively. The proposed algorithms are inductive, meaning they are trained on graphs with less than 300 nodes and up to 5 seeds, and tested on graphs with millions of nodes and up to 200 seeds. The final method exhibits the most promising combination of time efficiency and influence quality, outperforming several baselines.

Benedek Rozemberczki, Paul Scherer, Yixuan He et al.

We present PyTorch Geometric Temporal a deep learning framework combining state-of-the-art machine learning algorithms for neural spatiotemporal signal processing. The main goal of the library is to make temporal geometric deep learning available for researchers and machine learning practitioners in a unified easy-to-use framework. PyTorch Geometric Temporal was created with foundations on existing libraries in the PyTorch eco-system, streamlined neural network layer definitions, temporal snapshot generators for batching, and integrated benchmark datasets. These features are illustrated with a tutorial-like case study. Experiments demonstrate the predictive performance of the models implemented in the library on real world problems such as epidemiological forecasting, ridehail demand prediction and web-traffic management. Our sensitivity analysis of runtime shows that the framework can potentially operate on web-scale datasets with rich temporal features and spatial structure.

George Panagopoulos, Giannis Nikolentzos, Michalis Vazirgiannis

The recent outbreak of COVID-19 has affected millions of individuals around the world and has posed a significant challenge to global healthcare. From the early days of the pandemic, it became clear that it is highly contagious and that human mobility contributes significantly to its spread. In this paper, we study the impact of population movement on the spread of COVID-19, and we capitalize on recent advances in the field of representation learning on graphs to capture the underlying dynamics. Specifically, we create a graph where nodes correspond to a country's regions and the edge weights denote human mobility from one region to another. Then, we employ graph neural networks to predict the number of future cases, encoding the underlying diffusion patterns that govern the spread into our learning model. Furthermore, to account for the limited amount of training data, we capitalize on the pandemic's asynchronous outbreaks across countries and use a model-agnostic meta-learning based method to transfer knowledge from one country's model to another's. We compare the proposed approach against simple baselines and more traditional forecasting techniques in 3 European countries. Experimental results demonstrate the superiority of our method, highlighting the usefulness of GNNs in epidemiological prediction. Transfer learning provides the best model, highlighting its potential to improve the accuracy of the predictions in case of secondary waves, if data from past/parallel outbreaks is utilized.

Paul Boniol, George Panagopoulos, Christos Xypolopoulos et al.

Artificial Intelligence techniques are already popular and important in the legal domain. We extract legal indicators from judicial judgment to decrease the asymmetry of information of the legal system and the access-to-justice gap. We use NLP methods to extract interesting entities/data from judgments to construct networks of lawyers and judgments. We propose metrics to rank lawyers based on their experience, wins/loss ratio and their importance in the network of lawyers. We also perform community detection in the network of judgments and propose metrics to represent the difficulty of cases capitalising on communities features.

George Panagopoulos, Fragkiskos D. Malliaros, Michalis Vazirgiannis

We address the problem of influence maximization when the social network is accompanied by diffusion cascades. In prior works, such information is used to compute influence probabilities, which is utilized by stochastic diffusion models in influence maximization. Motivated by the recent criticism on the effectiveness of diffusion models as well as the galloping advancements in influence learning, we propose IMINFECTOR (Influence Maximization with INFluencer vECTORs), a unified approach that uses representations learned from diffusion cascades to perform model-independent influence maximization that scales in real-world datasets. The first part of our methodology is a multi-task neural network that learns embeddings of nodes that initiate cascades (influencer vectors) and embeddings of nodes that participate in them (susceptible vectors). The norm of an influencer vector captures the ability of the node to create lengthy cascades and is used to estimate the expected influence spread and reduce the number of candidate seeds. In addition, the combination of influencer and susceptible vectors form the diffusion probabilities between nodes. These are used to reformulate the network as a bipartite graph and propose a greedy solution to influence maximization that retains the theoretical guarantees.We a pply our method in three sizable networks with diffusion cascades and evaluate it using cascades from future time steps. IMINFECTOR is able to scale in all of them and outperforms various competitive algorithms and metrics from the diverse landscape of influence maximization in terms of efficiency and seed set quality.

George Panagopoulos

Studying neural connectivity is considered one of the most promising and challenging areas of modern neuroscience. The underpinnings of cognition are hidden in the way neurons interact with each other. However, our experimental methods of studying real neural connections at a microscopic level are still arduous and costly. An efficient alternative is to infer connectivity based on the neuronal activations using computational methods. A reliable method for network inference, would not only facilitate research of neural circuits without the need of laborious experiments but also reveal insights on the underlying mechanisms of the brain. In this work, we perform a review of methods for neural circuit inference given the activation time series of the neural population. Approaching it from machine learning perspective, we divide the methodologies into unsupervised and supervised learning. The methods are based on correlation metrics, probabilistic point processes, and neural networks. Furthermore, we add a data mining methodology inspired by influence estimation in social networks as a new supervised learning approach. For comparison, we use the small version of the Chalearn Connectomics competition, that is accompanied with ground truth connections between neurons. The experiments indicate that unsupervised learning methods perform better, however, supervised methods could surpass them given enough data and resources.