Molecular Descriptors QM9 GNN
Coupling Bootstrap Stability Selection with Leakage-Safe Nested Cross-Validation for Scientific Machine Learning
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.
AI-driven virtual screening platform for molecular interaction prediction and compound prioritization.
QM7 Dataset Processing and Curation
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.
Molecular Graphs Node/Edge-level Regression GNN
Kimberly D's chemical and health Informatics website of personal projects
Molecular Graphs QM9 Graph-level Regression GNN
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.
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