Paper List
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Pharmacophore-based design by learning on voxel grids
This paper addresses the computational bottleneck and limited novelty in conventional pharmacophore-based virtual screening by introducing a voxel cap...
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CONFIDE: Hallucination Assessment for Reliable Biomolecular Structure Prediction and Design
This paper addresses the critical limitation of current protein structure prediction models (like AlphaFold3) where high-confidence scores (pLDDT) can...
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On the Approximation of Phylogenetic Distance Functions by Artificial Neural Networks
This paper addresses the core challenge of developing computationally efficient and scalable neural network architectures that can learn accurate phyl...
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EcoCast: A Spatio-Temporal Model for Continual Biodiversity and Climate Risk Forecasting
This paper addresses the critical bottleneck in conservation: the lack of timely, high-resolution, near-term forecasts of species distribution shifts ...
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Training Dynamics of Learning 3D-Rotational Equivariance
This work addresses the core dilemma of whether to use computationally expensive equivariant architectures or faster symmetry-agnostic models with dat...
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Fast and Accurate Node-Age Estimation Under Fossil Calibration Uncertainty Using the Adjusted Pairwise Likelihood
This paper addresses the dual challenge of computational inefficiency and sensitivity to fossil calibration errors in Bayesian divergence time estimat...
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Few-shot Protein Fitness Prediction via In-context Learning and Test-time Training
This paper addresses the core challenge of accurately predicting protein fitness with only a handful of experimental observations, where data collecti...
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scCluBench: Comprehensive Benchmarking of Clustering Algorithms for Single-Cell RNA Sequencing
This paper addresses the critical gap of fragmented and non-standardized benchmarking in single-cell RNA-seq clustering, which hinders objective compa...
Approximate Bayesian Inference on Mechanisms of Network Growth and Evolution
Harvard T.H. Chan School of Public Health
The 30-Second View
IN SHORT: This paper addresses the core challenge of inferring the relative contributions of multiple, simultaneous generative mechanisms in network formation when the true likelihood is intractable.
Innovation (TL;DR)
- Methodology Proposes an event-wise mixture-of-mechanisms model that assigns generative rules (e.g., Preferential Attachment, Random Attachment) to each edge formation event, rather than to nodes, increasing model flexibility and realism.
- Methodology Introduces a novel GNN-MDN (Graph Neural Network - Mixture Density Network) architecture that automatically learns informative, low-dimensional network embeddings for conditional density estimation, bypassing the need for manually specified summary statistics.
- Theory Formalizes a unified framework that incorporates both growth mechanisms (adding nodes/edges) and evolution mechanisms (modifying existing edges), allowing the model to capture a wider range of network dynamics like triangle formation.
Key conclusions
- The proposed GNN-MDN method provides valid approximate Bayesian inference, demonstrated via simulation studies showing that the 95% credible intervals achieve nominal coverage (e.g., containing the true parameter values).
- The event-wise model successfully infers dominant mechanisms in simulated scenarios; for instance, it accurately recovers a weight vector of (0.95, 0.025, 0.025) for a scenario where Preferential Attachment is the primary growth mechanism.
- The method is applicable to real-world networks, providing interpretable decompositions of their formation processes into quantifiable contributions from mechanisms like Random Attachment, Preferential Attachment, and Triangle Formation.
Abstract: Mechanistic models can provide an intuitive and interpretable explanation of network growth by specifying a set of generative rules. These rules can be defined by domain knowledge about real-world mechanisms governing network growth or may be designed to facilitate the appearance of certain network motifs. In the formation of real-world networks, multiple mechanisms may be simultaneously involved; it is then important to understand the relative contribution of each of these mechanisms. In this paper, we propose the use of a conditional density estimator, augmented with a graph neural network, to perform inference on a flexible mixture of network-forming mechanisms. This event-wise mixture-of-mechanisms model assigns mechanisms to each edge formation event rather than stipulating node-level mechanisms, thus allowing for an explanation of the network generation process, as well as the dynamic evolution of the network over time. We demonstrate that our approximate Bayesian approach yields valid inferences for the relative weights of the mechanisms in our model, and we utilize this method to investigate the mechanisms behind the formation of a variety of real-world networks.