Molecular Descriptors QM9 GNN
Molecular Graphs Node/Edge-level Classification GNN
Многомодальная нейросетевая система для предсказания биоактивности молекул и генерации новых структур с заданными свойствами. Проект разработан для поиска потенциальных сокристаллов теофиллина с использованием генеративных моделей и эволюционной оптимизации.
Kimberly D's chemical and health Informatics website of personal projects
Molecular Graphs Node/Edge-level Regression GNN
AI-driven virtual screening platform for molecular interaction prediction and compound prioritization.
QM7 Dataset Processing and Curation
TPSA-augmented QM9 GNN
FormulAI is a premium-feeling AI formulation assistant for specialty chemical R&D teams. A chemist describes a target product, tunes sustainability and cost posture, picks a regulatory region, and gets back a structured concept card with ingredient ranges, trade-off commentary, regulatory flags, and a polished export view.
Molecular Graphs QM9 Graph-level Regression GNN
Add a description, image, and links to the chemical-informatics topic page so that developers can more easily learn about it.
To associate your repository with the chemical-informatics topic, visit your repo's landing page and select "manage topics."