Abin Shakya
PhD Candidate in Computer Science
Biography
Abin Shakya is a Ph.D. student in the Department of Computer Science and Engineering at Louisiana State University. His research focuses on applying artificial intelligence to scientific challenges across physics, chemistry, biology, and mathematics. He has hands-on experience developing machine learning models for materials science and drug property prediction, and leveraging large language models (LLMs) for scientific research—particularly in information extraction and data-driven knowledge construction.
Research Interests
Machine Learning for Scientific Discovery
Developing AI and machine learning methods to accelerate discovery and understanding across disciplines of science and engineering.
AI Agents for Scientific Automation
Building autonomous AI agents that integrate reasoning, planning, and tool use to automate complex scientific workflows such as molecular dynamics simulations and data-driven experimentation.
LLMs for Scientific Knowledge and Reasoning
Building and fine-tuning LLMs for scientific reasoning, automated information extraction, and dataset construction to accelerate data-driven research.
Latest News
Finalist — ESA Antlion Pit Competition 2025
Our Smart Orchard Ant Monitoring team has been selected as a finalist for the Antlion Pit Competition to be held during Entomology 2025 in Portland, Oregon. The project uses AI-based vision systems and IoT sensors for real-time detection of ants and mealybugs in citrus orchards.
Learn MoreAdvanced to Ph.D. Candidacy
Successfully defended my dissertation proposal and officially advanced to doctoral candidacy.
Paper Accepted at KDIR 2025
Our work on "Weakly Supervised Graph Neural Networks for Scalable 3D Phase Segmentation in Molecular Dynamics Simulations" has been accepted!
Selected for KDD 2025 PhD Consortium
Selected to present my work “Density-Aware Phase Segmentation in Sparse 3D Atomistic Data” at the KDD 2025 PhD Consortium.
Shell Summer Research Fellowship
Selected as a recipient of the Shell Summer Research Fellowship to support my summer research on AI for molecular dynamics simulations.
Paper Accepted in Scientific Reports
Our paper “Insights into Core-Mantle Differentiation from Bulk Earth Melt Simulations” was accepted for publication in Scientific Reports, presenting ML-based molecular dynamics simulations that reveal new insights into elemental partitioning and core–mantle differentiation in bulk Earth melts.
Learn MorePresented our work at ANPA Conference 2023
Presented our research on ML-based molecular dynamics simulations for studying metal–silicate differentiation in bulk Earth melts at the ANPA Conference 2023. This work was later expanded and published in Nature Scientific Reports.
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