arXiv subjects

Alvin Yu

Publications and source records attributed to Alvin Yu.

3 recordsLinked to original sources

arXiv2026

Adaptive Inference and Convergence of Free Energy Landscapes Using Non-parametric Bayesian Enhanced Sampling

Enhanced sampling techniques are central to the study of statistically rare events in the computer modeling and simulation of molecular phenomena. In this work, we report the development and integration of a Gaussian process model, adaptive, uncertainty-driven sampling scheme for enhanced sampling. The framework trains a Gaussian process model on an iteratively improving estimate of the free energy landscape. Regions of high uncertainty within the reaction phase space are increasingly sampled, and the uncertainty is computed on-the-fly during free energy reconstruction, serving as a convergence metric. This approach provides a generalizable strategy that can be extended to complex molecular processes.

physics.chem-ph↗

arXiv2025

TheoremExplainAgent: Towards Video-based Multimodal Explanations for LLM Theorem Understanding

Understanding domain-specific theorems often requires more than just text-based reasoning; effective communication through structured visual explanations is crucial for deeper comprehension. While large language models (LLMs) demonstrate strong performance in text-based theorem reasoning, their ability to generate coherent and pedagogically meaningful visual explanations remains an open challenge. In this work, we introduce TheoremExplainAgent, an agentic approach for generating long-form theorem explanation videos (over 5 minutes) using Manim animations. To systematically evaluate multimodal theorem explanations, we propose TheoremExplainBench, a benchmark covering 240 theorems across multiple STEM disciplines, along with 5 automated evaluation metrics. Our results reveal that agentic planning is essential for generating detailed long-form videos, and the o3-mini agent achieves a success rate of 93.8% and an overall score of 0.77. However, our quantitative and qualitative studies show that most of the videos produced exhibit minor issues with visual element layout. Furthermore, multimodal explanations expose deeper reasoning flaws that text-based explanations fail to reveal, highlighting the importance of multimodal explanations.

cs.AI↗

arXiv2021

Stability and molecular pathways to the formation of spin defects in silicon carbide

Spin defects in wide-bandgap semiconductors provide a promising platform to create qubits for quantum technologies. Their synthesis, however, presents considerable challenges, and the mechanisms responsible for their generation or annihilation are poorly understood. Here, we elucidate spin defect formation processes in a binary crystal for a key qubit candidate--the divacancy complex (VV) in silicon carbide (SiC). Using atomistic models, enhanced sampling simulations, and density functional theory calculations, we find that VV formation is a thermally activated process that competes with the conversion of silicon ($V_{Si}$) to carbon monovacancies ($V_{C}$), and that VV reorientation can occur without dissociation. We also find that increasing the concentration of $V_{Si}$ relative to $V_{C}$ favors the formation of divacancies. Moreover, we identify pathways to create spin defects consisting of antisite-double vacancy complexes and determine their electronic properties. The detailed view of the mechanisms that underpin the formation and dynamics of spin defects presented here may facilitate the realization of qubits in an industrially relevant material.

cond-mat.mtrl-sci↗