Coupling Bootstrap Stability Selection with Leakage-Safe Nested Cross-Validation for Scientific Machine Learning

Molecular Descriptors 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 Node/Edge-level Classification GNN

Molecular Graphs Node/Edge-level Regression GNN

Kimberly D's chemical and health Informatics website of personal projects

AI-driven virtual screening platform for molecular interaction prediction and compound prioritization.

QM7 Dataset Processing and Curation

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.

Molecular Graphs QM9 Graph-level Regression GNN

Code and benchmark pipeline for simulated infrared reaction monitoring with Transformer/BERT-style reaction-spectral models.

TPSA-augmented QM9 GNN

Filtre conteúdo tóxico em português brasileiro com uma biblioteca leve, rápida e sem dependências que utiliza detecção por contexto e proteção anti-bypass.