arXiv subjects

Emily Nguyen

Publications and source records attributed to Emily Nguyen.

4 recordsLinked to original sources

arXiv2026

Trustworthy Protein-Ligand Binding Affinity Prediction via Reliability-Aware Multi-Engine Fusion

Accurate protein-ligand binding affinity prediction is central to computational drug discovery, yet modern docking engines frequently disagree without indicating which prediction to trust. Consensus scoring and ensemble methods improve mean accuracy but treat all predictions identically without interpretable confidence measures or uncertainty decomposition, ignoring the chemical context of each protein-ligand pair. To address this limitation, we introduce RELIABLE-BA (RELIABiLity-aware Evidential fusion for Binding Affinity), an evidential framework for multi-engine binding affinity prediction. Our model comprises three steps: (1) modeling each engine as an evidential expert via Normal-Inverse-Gamma distributions, (2) scaling epistemic uncertainty through learned reliability from molecular context while preserving each expert's predictive mean, and (3) fusing experts through closed-form aggregation that captures both individual uncertainty and inter-engine disagreement. Experiments on the PDBBind and BDB2020+ benchmarks demonstrate competitive point prediction with substantially improved uncertainty calibration, and additional validation on the SARS-CoV-2 Mpro dataset and 5HT2A receptor demonstrates applicability to clinically relevant drug targets. Crucially, these uncertainty estimates enable reliable filtering of protein-ligand pairs, reducing prediction error by up to 25% when retaining only high-confidence pairs. To our knowledge, RELIABLE-BA is the first multi-engine binding affinity prediction framework to combine evidential fusion with context-dependent reliability, offering a principled path toward trustworthy AI-guided drug discovery. Our code is publicly available at https://github.com/yongchand/RELIABLE-BA.

cs.LG↗

arXiv2026

GLACIER: A Multimodal Student-Teacher Foundation Model for Molecular Property Prediction

Deep learning models facilitate the discovery of molecules with tailored properties among billions of candidate compounds. However, the computational burden to develop and deploy state-of-the-art models continuously increases, limiting their scalability. Most large-scale models are unimodal in nature and overlook the potential to leverage complementary molecular data modalities. To address these shortcomings, this paper introduces the Graph-Language Alignment for Chemical Inference and Exploration using Representations (GLACIER) model, a student-teacher framework that integrates molecular graphs, SMILES strings, and physicochemical descriptors to learn rich molecular embeddings. Our framework consists of three stages: (1) we pretrain three student encoders on 100,000 drug-like molecules: a message-passing neural network for molecular graphs, a transformer-based encoder for SMILES strings, and a multilayer perceptron for physicochemical descriptors, (2) we fuse these student modalities using a novel Finsler geometry-aware module, and (3) distill complementary knowledge from large teacher models, including MiniMol and MolFormer, into a single lightweight model via contrastive learning. We demonstrate that GLACIER is a robust framework that delivers high predictive performance and computational efficiency in complex molecular property prediction tasks. Our code is publicly available at https://github.com/eemokey/glacier.

cs.LG↗

arXiv2026

De-conflating Preference and Qualification: Constrained Dual-Perspective Reasoning for Job Recommendation with Large Language Models

Professional job recommendation involves a complex bipartite matching process that must reconcile a candidate's subjective preference with an employer's objective qualification. While Large Language Models (LLMs) are well-suited for modeling the rich semantics of resumes and job descriptions, existing paradigms often collapse these two decision dimensions into a single interaction signal, yielding confounded supervision under recruitment-funnel censoring and limiting policy controllability. To address these challenges, We propose JobRec, a generative job recommendation framework for de-conflating preference and qualification via constrained dual-perspective reasoning. JobRec introduces a Unified Semantic Alignment Schema that aligns candidate and job attributes into structured semantic layers, and a Two-Stage Cooperative Training Strategy that learns decoupled experts to separately infer preference and qualification. Building on these experts, a Lagrangian-based Policy Alignment module optimizes recommendations under explicit eligibility requirements, enabling controllable trade-offs. To mitigate data scarcity, we construct a synthetic dataset refined by experts. Experiments show that JobRec consistently outperforms strong baselines and provides improved controllability for strategy-aware professional matching.

cs.AI↗

arXiv2025

Safe Reinforcement Learning-based Automatic Generation Control

Amidst the growing demand for implementing advanced control and decision-making algorithms|to enhance the reliability, resilience, and stability of power systems|arises a crucial concern regarding the safety of employing machine learning techniques. While these methods can be applied to derive more optimal control decisions, they often lack safety assurances. This paper proposes a framework based on control barrier functions to facilitate safe learning and deployment of reinforcement learning agents for power system control applications, specifically in the context of automatic generation control. We develop the safety barriers and reinforcement learning framework necessary to establish trust in reinforcement learning as a safe option for automatic generation control - as foundation for future detailed verification and application studies.

eess.SY↗