Guided exploration of gigantic chemical space by machine learning

• Project Area: Creation of gigantic chemical space science: Establishment of scientific principles for finding useful compounds from hundreds of millions of unknown compounds
• Project/Area Number: 23H03807
• Research Category: Grant-in-Aid for Transformative Research Areas (B)
• Allocation Type: Single-year Grants
• Review Section: Transformative Research Areas, Section (II)
• Research Institution: Hokkaido University
• Principal Investigator: SIDOROV PAVEL 北海道大学, 化学反応創成研究拠点, 准教授 (30867619)
• Co-Investigator(Kenkyū-buntansha): GANTZER PHILIPPE・ANDRE・JOSEPH 北海道大学, 化学反応創成研究拠点, 博士研究員 (80972611) ; Byadi Said 北海道大学, 化学反応創成研究拠点, 博士研究員 (80990374) ; Clement Jean・Emmanuel 北海道大学, 化学反応創成研究拠点, 特任助教 (20890148)
• Project Period (FY): 2023-04-01 – 2026-03-31
• Project Status: Granted (Fiscal Year 2025)
• Budget Amount: ¥32,110,000 (Direct Cost: ¥24,700,000、Indirect Cost: ¥7,410,000); Fiscal Year 2025: ¥10,660,000 (Direct Cost: ¥8,200,000、Indirect Cost: ¥2,460,000); Fiscal Year 2024: ¥10,660,000 (Direct Cost: ¥8,200,000、Indirect Cost: ¥2,460,000); Fiscal Year 2023: ¥10,790,000 (Direct Cost: ¥8,300,000、Indirect Cost: ¥2,490,000)
• Keywords: Machine learning / Data mining / Robot synthesis / Molecular design / Artificial Intelligence / Organic chemistry

Outline of Research at the Start

The design of novel materials with useful properties with straightforward experimental approaches is very costly. In this project, we aim to develop Artificial Intelligence models to aid the design of new, useful molecules in collaboration with experimental and computational researchers.