I-Corps: Novel molecule discovery by precisely predicting and modulating human pathology

这个i-Corps项目的更广泛的影响/商业潜力是技术的发展，加速了与应对农业、环境、能源和人类健康/福祉的紧迫挑战相关的分子发现。该系统寻求能够可靠地预测分子功能，其中没有观察到与经典人工智能(AI)算法中的训练数据类似的数据。这一解决方案可能有助于开发新的功能分子，如固氮分子、可堆肥塑料、高效电池、用于分子输送的纳米笼子，以及治疗不治之症的安全有效的药物。此外，非分布泛化是人工智能在计算机科学和数学基础研究中的挑战。这个系统寻求展示一个可以在生命科学以外的广泛领域采用的框架，如公共卫生、政治学、经济学和教育。这个i-Corps项目开发了一个基于机器学习、生物物理学和系统生物学研究的分子发现平台。该解决方案由下一代测序和高通量技术产生的组学数据提供支持，并由最先进的深度学习提供支持。这种方法的新奇之处在于它将来自不同资源的数据整合到一个统一的框架中，以表示复杂的生物系统，并使机器学习能够生成假设。一个结果可能是有可能治疗复杂疾病的新疗法，如癌症、神经退行性疾病和物质滥用障碍。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

The broader impact/commercial potential of this I-Corps project is the development of technology accelerating molecular discovery relevant to meeting urgent challenges in agriculture, environment, energy, and human health/well-being. This system seeks to enable reliable prediction of molecule functions where no similar data has been observed as training data in classic artificial intelligence (AI) algorithms. This solution may provide for the development of new functional molecules such as nitrogen-fixing molecules, compostable plastic, high-efficiency batteries, nanocages for molecular delivery, and safe and effective medicines for incurable diseases. Furthermore, out-of-distribution generalization is a challenge in AI in fundamental research in computer science and mathematics. This system seeks to demonstrate a framework that could be adopted in a broad spectrum of fields beyond the life sciences such as public health, political science, economics, and education.This I-Corps project develops a molecular discovery platform based on studies in machine learning, biophysics, and systems biology. The solution is fueled by omics data generated by next-generation sequencing and high-throughput techniques and powered by state-of-the-art deep learning. The novelty of the approach is its way of integrating data from diverse resources into a unified framework to represent complex biological systems, and enabling machine learning for hypothesis generation. An outcome may be novel therapeutics that have the potential to treat complex diseases such as cancers, neurodegenerative diseases, and substance abuse disorders.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.