This repository contains the PyTorch implementation of the paper "Empowering Active Learning for 3D Molecular Graphs with Geometric Graph Isomorphism", R.Subedi*, L.Wei*, W.Gao*, S.Chakraborty, Y.Liu.

KnowledgeSphere 3D is an advanced Retrieval-Augmented Generation (RAG) system that combines Natural Language Processing (NLP), machine learning, and Neo4j-based knowledge graphs to analyze, visualize, ...

In modern drug discovery, generative molecular design models have greatly expanded the chemical space available to researchers, enabling rapid exploration of new compounds. Yet, a major challenge ...

3D imaging technology has come a long way from its roots in academic research labs, and thanks to innovations in sensors, lighting and most importantly, embedded processing, 3D vision is now appearing ...