Duc Duy Nguyen

Md Masud Rana, Duc Duy Nguyen

Understanding and accurately predicting protein-ligand binding affinity are essential in the drug design and discovery process. At present, machine learning-based methodologies are gaining popularity as a means of predicting binding affinity due to their efficiency and accuracy, as well as the increasing availability of structural and binding affinity data for protein-ligand complexes. In biomolecular studies, graph theory has been widely applied since graphs can be used to model molecules or molecular complexes in a natural manner. In the present work, we upgrade the graph-based learners for the study of protein-ligand interactions by integrating extensive atom types such as SYBYL and extended connectivity interactive features (ECIF) into multiscale weighted colored graphs (MWCG). By pairing with the gradient boosting decision tree (GBDT) machine learning algorithm, our approach results in two different methods, namely $^\text{sybyl}\text{GGL}$-Score and $^\text{ecif}\text{GGL}$-Score. Both of our models are extensively validated in their scoring power using three commonly used benchmark datasets in the drug design area, namely CASF-2007, CASF-2013, and CASF-2016. The performance of our best model $^\text{sybyl}\text{GGL}$-Score is compared with other state-of-the-art models in the binding affinity prediction for each benchmark. While both of our models achieve state-of-the-art results, the SYBYL atom-type model $^\text{sybyl}\text{GGL}$-Score outperforms other methods by a wide margin in all benchmarks.

Duc Duy Nguyen, Tat-Jun Chin, Minh Hoai

We aim to learn a joint representation between inertial measurement unit (IMU) signals and 2D pose sequences extracted from video, enabling accurate cross-modal retrieval, temporal synchronization, subject and body-part localization, and action recognition. To this end, we introduce MoBind, a hierarchical contrastive learning framework designed to address three challenges: (1) filtering out irrelevant visual background, (2) modeling structured multi-sensor IMU configurations, and (3) achieving fine-grained, sub-second temporal alignment. To isolate motion-relevant cues, MoBind aligns IMU signals with skeletal motion sequences rather than raw pixels. We further decompose full-body motion into local body-part trajectories, pairing each with its corresponding IMU to enable semantically grounded multi-sensor alignment. To capture detailed temporal correspondence, MoBind employs a hierarchical contrastive strategy that first aligns token-level temporal segments, then fuses local (body-part) alignment with global (body-wide) motion aggregation. Evaluated on mRi, TotalCapture, and EgoHumans, MoBind consistently outperforms strong baselines across all four tasks, demonstrating robust fine-grained temporal alignment while preserving coarse semantic consistency across modalities. Code is available at https://github.com/bbvisual/ MoBind.

Yifeng Huang, Duc Duy Nguyen, Lam Nguyen et al.

This paper addresses the task of counting human actions of interest using sensor data from wearable devices. We propose a novel exemplar-based framework, allowing users to provide exemplars of the actions they want to count by vocalizing predefined sounds ''one'', ''two'', and ''three''. Our method first localizes temporal positions of these utterances from the audio sequence. These positions serve as the basis for identifying exemplars representing the action class of interest. A similarity map is then computed between the exemplars and the entire sensor data sequence, which is further fed into a density estimation module to generate a sequence of estimated density values. Summing these density values provides the final count. To develop and evaluate our approach, we introduce a diverse and realistic dataset consisting of real-world data from 37 subjects and 50 action categories, encompassing both sensor and audio data. The experiments on this dataset demonstrate the viability of the proposed method in counting instances of actions from new classes and subjects that were not part of the training data. On average, the discrepancy between the predicted count and the ground truth value is 7.47, significantly lower than the errors of the frequency-based and transformer-based methods. Our project, code and dataset can be found at https://github.com/cvlab-stonybrook/ExRAC.