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La inteligencia artificial para la planificación retrosintética necesita datos y conocimientos expertos

Felix Strieth-Kalthoff1,2, Sara Szymkuć3,4, Karol Molga3,4

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La inteligencia artificial (IA) en la planificación de la síntesis de la química orgánica se ha estancado. La combinación de IA con químicos expertos

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Área de la Ciencia:

  • Química orgánica
  • Inteligencia artificial
  • Química computacional

Sus antecedentes:

  • La inteligencia artificial (IA) es prometedora para la planificación compleja de la síntesis química en varios pasos.
  • Los planificadores de síntesis de IA entrenados solo en datos de reacción han tenido un rendimiento inferior en comparación con los enfoques híbridos.
  • Los modelos de IA existentes se enfrentan a desafíos debido a los sesgos de los datos y la naturaleza intrincada de la química sintética.

Objetivo del estudio:

  • Examinar las razones del estancamiento de la planificación de la síntesis orgánica impulsada por la IA.
  • Proponer una nueva dirección para el desarrollo de herramientas de planificación de síntesis de IA más efectivas.
  • Destacar la importancia de integrar la experiencia en el dominio en el desarrollo de la IA.

Principales métodos:

  • Análisis de las metodologías actuales de planificación de la síntesis de IA.
  • Examen de las limitaciones y sesgos de los conjuntos de datos de química sintética.
  • Marco conceptual para sistemas híbridos de inteligencia artificial y expertos.

Principales resultados:

  • Los datos de reacción insuficientes no son la única causa de las limitaciones del planificador de síntesis de IA.
  • Las complejidades específicas del dominio y los sesgos de datos obstaculizan significativamente el rendimiento de la IA.
  • Los enfoques híbridos que combinan la IA con el conocimiento experto muestran un rendimiento superior.

Conclusiones:

  • Aumentar las capacidades de IA con el conocimiento y el razonamiento de los químicos sintéticos es crucial.
  • La participación activa de los usuarios finales (químicos) en el desarrollo de la IA es esencial.
  • Cerrar la brecha entre los algoritmos y la síntesis química requiere experiencia humana.