Manith Marapperuma

Manith Marapperuma

I teach machines to see molecules and to explain what they saw 🧬🔬

Researcher in Artificial Intelligence · Machine Learning Engineer · Colombo, Sri Lanka


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

2026 –
Lead Research Engineer · Neuralgap
Delaware, USA (remote)
  • 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.
2025 – 26
Foundation AI Researcher · Neuralgap
Delaware, USA (remote)
  • 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.
2024 – 25
Machine Learning Engineer · Augustory Corp.
Arizona, USA (remote)
  • 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.
2023 – 25
Freelance Developer - Data Science & ML
Data science and machine learning projects for local and international clients, from requirements analysis through deployment.
2022 – 25
BSc (Hons) Computer Engineering
General Sir John Kotelawala Defence University, Colombo
  • 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

AI-Assisted Evaluation of Martial Arts Techniques Using Body Pose and Visual Features
M. Marapperuma, M. W. P. Maduranga, J. K. A. T. Damsuvi
- 6th Int. Conference on Advanced Research in Computing · IEEE Xplore
Beyond Black Boxes: An Ontology-Based Vision Framework for Transparent Fruit Disease Detection
M. Marapperuma, K. Vidanage
- Int. Conference on Artificial Intelligence · IEEE Xplore
🏆 Best Paper Award - AI Ontology & Knowledge Engineering track
Computer Vision for Object Detection in Assistive Technologies: A Comparative Review
M. Marapperuma, K. Vidanage
Faculty of Computing, KDU, Sri Lanka · Paper

Research projects

Ontology-Based Vision Framework for Fruit Disease Detection paper ↗
OWL · Pellet Reasoner · OpenCV · Python
🏆 Best Paper Award - AI Ontology & Knowledge Engineering track

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.

OntoGraph - Drug Interaction Analysis demo ↗
LangGraph · Semantic Web Ontologies · Open-source LLMs

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.

SkinDet - Skin Oiliness Detection demo ↗
Vision Transformers · PyTorch · Streamlit

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.

Gemma-2B fine-tuned for English-Sinhala model ↗
Hugging Face · PyTorch · LoRA / QLoRA · PEFT

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

Predicted and experimental protein structures overlaid, with a bound ligand 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 ↗

All posts 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.