Graph Neural Network Based Coarse-Grained Mapping Prediction. - Zhiheng Li 002; Geemi P. Wellawatte; Maghesree Chakraborty; Heta A. Gandhi; Chenliang Xu; Andrew D. White (CoRR, 2020)

HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine. - Rainier Barrett; Maghesree Chakraborty; Dilnoza Amirkulova; Heta A. Gandhi; Geemi P. Wellawatte; Andrew D. White (J. Open Source Softw., 2020)

Extracting human interpretable structure-property relationships in chemistry using XAI and large language models. - Geemi P. Wellawatte; Philippe Schwaller (CoRR, 2023)

Aviary: training language agents on challenging scientific tasks. - Siddharth Narayanan; James D. Braza; Ryan-Rhys Griffiths; Manvitha Ponnapati; Albert Bou; Jon M. Laurent; Ori Kabeli; Geemi P. Wellawatte; Sam Cox; Samuel G. Rodriques; Andrew D. White (CoRR, 2024)

ChemLit-QA: a human evaluated dataset for chemistry RAG tasks. - Geemi P. Wellawatte; Huixuan Guo; Magdalena Lederbauer; Anna S. Borisova; Matthew Hart; Marta Brucka; Philippe Schwaller (Mach. Learn. Sci. Technol., 2025)

BixBench: a Comprehensive Benchmark for LLM-based Agents in Computational Biology. - Ludovico Mitchener; Jon M. Laurent; Benjamin Tenmann; Siddharth Narayanan; Geemi P. Wellawatte; Andrew D. White; Lorenzo Sani; Samuel G. Rodriques (CoRR, 2025)

Training a Scientific Reasoning Model for Chemistry. - Siddharth Narayanan; James D. Braza; Ryan-Rhys Griffiths; Albert Bou; Geemi P. Wellawatte; Mayk Caldas Ramos; Ludovico Mitchener; Samuel G. Rodriques; Andrew D. White (CoRR, 2025)