- Molecular dynamics simulation and engineering of viral capsids for gene therapy delivery.
- Research and development on agentic explainability, making the reasoning inside multi-step pipelines inspectable rather than opaque.
- Quantum research on molecules, applying quantum methods to molecular simulation and electronic structure.
I work on AI systems that are both capable and legible, with reasoning you can actually inspect. I lead research engineering at Neuralgap, where my work spans molecular dynamics for viral capsid engineering, agentic explainability, and quantum approaches to molecular simulation.
My research sits at the intersection of computer vision, knowledge graphs and ontology-driven reasoning, agentic and multi-agent systems, computational biochemistry, and quantum computing. The connecting thread is explainability: my SLAAI 2025 best paper showed an ontology-backed vision pipeline matching VGG16-class accuracy on fruit disease detection while staying fully interpretable, with no black box required.
Work & education
- Foundation model research on protein-ligand binding affinity and pose confidence estimation, using docking scores, interaction geometry and pocket-level features to improve candidate triage.
- Multi-engine docking coordination pipelines integrating AutoDock Vina, DiffDock and Boltz-2 for virtual screening, with pose rescoring and validation workflows.
- Agentic architectures with memory, planning and tool-use orchestration, applying LLM reasoning across docking, rescoring and automated report generation.
- Built a GraphRAG enterprise retrieval pipeline on Neo4j with semantic search and context-aware retrieval over structured and unstructured corpora.
- Optimised data-ingestion pipelines for 36% faster processing and 16% better retrieval accuracy.
- Real-time conversational agent using Whisper and WebRTC for low-latency voice interaction, across the full ML lifecycle from preprocessing to deployment.
- Dean's List, semesters 7 and 8. Final year research project graded A.
- Coursework: bioinformatics, machine learning & deep learning, multi-agent systems, computer vision, NLP, high performance computing.
Publications
Research projects
A hybrid "beyond black box" framework pairing a semantic knowledge base with a real-time vision pipeline. I designed a phytopathological ontology in OWL that formally codifies expert knowledge (disease symptoms, HSV spectral phenotypes, morphology) and reached 85.0% F1 on MangoFruitDDS, competitive with VGG16-class deep models while remaining fully interpretable.
A graph-based biomedical reasoning system that identifies and explains potential drug-drug interactions, combining LLM-driven natural language querying with semantic web ontologies for explainable insights. Deployed with LangGraph orchestration and inference tracking.
Fine-tuned pretrained ViT weights on a custom synthetic skincare dataset, reaching 92% test accuracy for oiliness classification from facial images, served through an interactive Streamlit app for real-time inference.
Fine-tuned Google Gemma-2B with LoRA and QLoRA for English-Sinhala translation, using PEFT to train inside a single-GPU memory budget. Instruction-tuned on a Sinhala-English dataset and released publicly on the Hub.
Awards & talks
Awards
- Best Paper Award, SLAAI International Conference on AI (2025)
- Best Technology in AI, Data Odyssey (2024)
- Shubhra Kar Linux Foundation Training (LiFT) Scholarship
- IEEEXtreme 17.0 - Island Rank 10
- IEEEXtreme 16.0 - Island Rank 40
- Finalist, Genesiz 2024 Inter-University Robotics Competition
- Finalist, Cypher 2.0 Capture the Flag
- Runner-up, BleedCode 2.0 Programming Competition
- President Scout Award, World Organization of the Scout Movement
Invited talks
- Guest speaker, IEEEXtreme 19.0 Workshop - designed and delivered "Utilizing Generative AI to Accelerate Problem Solving." link ↗
- Guest speaker, IEEEXtreme 18.0 Awareness Session - co-presented the team strategy behind a top-10 national ranking. link ↗
Toolkit
- Agentic AI
- LangGraph, LangChain, MCP, multi-agent orchestration, LLMs
- Retrieval
- RAG, GraphRAG, Neo4j, FAISS, Pinecone, Qdrant
- ML / DL
- PyTorch, TensorFlow, OpenCV, ViTs, LoRA/QLoRA/PEFT
- Comp. biochem
- AutoDock Vina, DiffDock, Boltz-2, GNINA, DynamicBind, MD
- Languages
- Python, SQL, C/C++ (CUDA)
- Infra
- Docker, Kubernetes, AWS, MLflow, FastAPI, Linux
Writing
Demystifying Project AlphaFold - Where AI Meets Biology
What AlphaFold actually does, from the ground up: what
bioinformatics is, how the model gets from an amino acid sequence to a folded
structure, and what changed in AlphaFold 3.
Read on Medium ↗
Get in touch
Happy to talk about explainable AI, knowledge graphs, or anything at the boundary of machine learning and structural biology, especially if you are working on drug discovery.