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Planificación de síntesis químicas con redes neuronales profundas y IA simbólica
Marwin H S Segler1,2, Mike Preuss3, Mark P Waller4
1Institute of Organic Chemistry and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität, Münster, Germany.
Nature
|March 30, 2018
Resumen
Este estudio introduce una herramienta de retrosíntesis impulsada por IA que mejora significativamente la velocidad y la precisión en la planificación de la síntesis de moléculas orgánicas. El nuevo enfoque genera rutas sintéticas de alta calidad, comparables a las de los químicos expertos.
Área de la Ciencia:
- Química orgánica
- Inteligencia artificial
- Química computacional
Sus antecedentes:
- La retrosíntesis es crucial para planificar la síntesis de moléculas orgánicas.
- Las herramientas actuales de retrosíntesis asistida por ordenador son lentas y producen resultados subóptimos.
Objetivo del estudio:
- Desarrollar un sistema de retrosíntesis asistido por ordenador más rápido y preciso.
- Para aprovechar la inteligencia artificial y la búsqueda de árboles de Monte Carlo para descubrir rutas retrosintéticas.
Principales métodos:
- Búsqueda combinada de árboles de Monte Carlo con redes neuronales profundas (política de expansión y redes de filtro).
- Redes neuronales entrenadas en un conjunto de datos completo de reacciones orgánicas publicadas.
- Empleó IA simbólica para el descubrimiento de rutas retrosintéticas.
Principales resultados:
- El sistema de IA resuelve casi el doble de moléculas en comparación con los métodos tradicionales.
- El nuevo sistema es treinta veces más rápido que la retrosíntesis asistida por ordenador basada en reglas existente.
- Las pruebas de doble ciego mostraron que las rutas generadas por la IA eran equivalentes en calidad a las rutas de la literatura.
Conclusiones:
- La retrosíntesis impulsada por la IA ofrece un avance significativo sobre los métodos computacionales tradicionales.
- El sistema desarrollado proporciona a los químicos una herramienta poderosa y eficiente para la planificación sintética.
- Este enfoque mejora el descubrimiento y la viabilidad de la síntesis de moléculas orgánicas complejas.
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