Binh P. Nguyen

Long D. Nguyen, Kelin Xia, Binh P. Nguyen

Many molecular properties depend on 3D geometry, where non-covalent interactions, stereochemical effects, and medium- to long-range forces are determined by spatial distances and angles that cannot be uniquely captured by a 2D bond graph. Yet most 3D molecular graph neural networks still rely on globally fixed neighborhood heuristics, typically defined by distance cutoffs and maximum neighbor limits, to define local message-passing neighborhoods, leading to rigid, data-agnostic interaction budgets. We propose Multiscale Interaction Mixture of Experts (MI-MoE) to adapt interaction modeling across geometric regimes. Our contributions are threefold: (1) we introduce a distance-cutoff expert ensemble that explicitly captures short-, mid-, and long-range interactions without committing to a single cutoff; (2) we design a topological gating encoder that routes inputs to experts using filtration-based descriptors, including persistent homology features, summarizing how connectivity evolves across radii; and (3) we show that MI-MoE is a plug-in module that consistently improves multiple strong 3D molecular backbones across diverse molecular and polymer property prediction benchmark datasets, covering both regression and classification tasks. These results highlight topology-aware multiscale routing as an effective principle for 3D molecular graph learning.

Long D. Nguyen, Binh P. Nguyen

Pre-trained graph neural networks (GNNs) transfer well, but adapting them to downstream tasks remains challenging due to mismatches between pre-training objectives and task requirements. Graph prompt tuning offers a parameter-efficient alternative to fine-tuning, yet most methods only modify inputs or representations and leave message passing unchanged, limiting their ability to adapt neighborhood interactions. We propose message-adaptive graph prompt tuning, which injects learnable prompts into the message passing step to reweight incoming neighbor messages and add task-specific prompt vectors during message aggregation, while keeping the backbone GNN frozen. The approach is compatible with common GNN backbones and pre-training strategies, and applicable across downstream settings. Experiments on diverse node- and graph-level datasets show consistent gains over prior graph prompting methods in few-shot settings, while achieving performance competitive with fine-tuning in full-shot regimes.

Dinh Viet Cuong, Branislava Lalić, Mina Petrić et al.

Physics informed neural networks have been gaining popularity due to their unique ability to incorporate physics laws into data-driven models, ensuring that the predictions are not only consistent with empirical data but also align with domain-specific knowledge in the form of physics equations. The integration of physics principles enables the method to require less data while maintaining the robustness of deep learning in modelling complex dynamical systems. However, current PINN frameworks are not sufficiently mature for real-world ODE systems, especially those with extreme multi-scale behavior such as mosquito population dynamical modelling. In this research, we propose a PINN framework with several improvements for forward and inverse problems for ODE systems with a case study application in modelling the dynamics of mosquito populations. The framework tackles the gradient imbalance and stiff problems posed by mosquito ordinary differential equations. The method offers a simple but effective way to resolve the time causality issue in PINNs by gradually expanding the training time domain until it covers entire domain of interest. As part of a robust evaluation, we conduct experiments using simulated data to evaluate the effectiveness of the approach. Preliminary results indicate that physics-informed machine learning holds significant potential for advancing the study of ecological systems.

Binh Nguyen, Vu Bao Hung Nguyen, Hien Nguyen et al.

In recent years, studies on automatic speech recognition (ASR) have shown outstanding results that reach human parity on short speech segments. However, there are still difficulties in standardizing the output of ASR such as capitalization and punctuation restoration for long-speech transcription. The problems obstruct readers to understand the ASR output semantically and also cause difficulties for natural language processing models such as NER, POS and semantic parsing. In this paper, we propose a method to restore the punctuation and capitalization for long-speech ASR transcription. The method is based on Transformer models and chunk merging that allows us to (1), build a single model that performs punctuation and capitalization in one go, and (2), perform decoding in parallel while improving the prediction accuracy. Experiments on British National Corpus showed that the proposed approach outperforms existing methods in both accuracy and decoding speed.