ENGLISH
|
JAPANESE
|
CONNECT WITH US:
Home
About
Contact
Log in
*
Home
Press release
May 24, 2023 10:00 JST
Source:
Science and Technology of Advanced Materials
Machine intelligence for designing molecules and reaction pathways
Two key challenges in chemistry innovation are solved simultaneously by exploring chemical opportunities with artificial intelligence.
TSUKUBA, Japan, May 24, 2023 - (ACN Newswire) - Researchers in Japan have developed a machine learning process that simultaneously designs new molecules and suggests the chemical reactions to make them. The team, at the Institute of Statistical Mathematics (ISM) in Tokyo, published their results in the journal Science and Technology of Advanced Materials: Methods.
Designing the network of bonds linking atoms into molecules and suggesting chemical routes
to make the molecules can now be done simultaneously.
Many research groups are making significant progress in using artificial intelligence (AI) and machine learning methods to design feasible molecular structures with desired properties, but progress in putting the design concepts into practice has been slow. The greatest impediment has been the technical difficulties in finding chemical reactions that can make the designed molecules with efficiencies and costs that could be practicable for real-world uses.
"Our novel machine learning algorithm and associated software system can design molecules with any desired properties and suggest synthetic routes for making them from an extensive list of commercially available compounds," says statistical mathematician Ryo Yoshida, leader of the research group.
The process uses a statistical approach called Bayesian inference which works with a vast set of data about different options for starting materials and reaction pathways. The possible starting materials are all combinations of the millions of compounds that can be readily purchased. The computer algorithm assesses the huge range of feasible reactions and reaction networks to discover a synthetic route towards a compound with the properties it has been instructed to aim for. Expert chemists can then review the results to test and refine what the AI proposes. AI makes the suggestions while humans decide which is best.
"In a case study for designing drug-like molecules, the method showed overwhelming performance," says Yoshida. It also designed routes towards industrially useful lubricant molecules.
"We hope that our work will accelerate the process of data-driven discovery of a wide range of new materials," Yoshida concludes. In support of this aim, the ISM team has made the software implementing their machine learning system available to all researchers on the GitHub website.
The current success focused only on the design of small molecules. The team now plan to investigate adapting the procedure to design polymers. Many of the most important industrial and biological compounds are polymers, but it has proved difficult to make new versions proposed by machine learning due to challenges in finding reactions to build the designs. The simultaneous design and reaction discovery options offered by this new technology might break through that barrier.
Further information
Ryo Yoshida
The Institute of Statistical Mathematics
Email:
yoshidar@ism.ac.jp
Paper:
https://doi.org/10.1080/27660400.2023.2204994
About Science and Technology of Advanced Materials: Methods (STAM-M)
STAM Methods is an open access sister journal of Science and Technology of Advanced Materials (STAM), and focuses on emergent methods and tools for improving and/or accelerating materials developments, such as methodology, apparatus, instrumentation, modeling, high-through put data collection, materials/process informatics, databases, and programming.
https://www.tandfonline.com/STAM-M
Dr Yasufumi Nakamichi
STAM Publishing Director
Email:
NAKAMICHI.Yasufumi@nims.go.jp
Press release distributed by Asia Research News for Science and Technology of Advanced Materials.
Source: Science and Technology of Advanced Materials
Sectors: Materials & Nanotech
Copyright ©2025 ACN Newswire. All rights reserved. A division of Asia Corporate News Network.
Latest Release
CaoCao Inc. (2643.HK) Added to Hang Seng Composite Index, Set to Join Hong Kong Stock Connect on Sept 8
Aug 22, 2025 19:51 JST
CITIC Resources Deepens Dual Driver Development Strategy of "Investment + Trading"
Aug 22, 2025 19:28 JST
China International Development Corporation acquires strategic 20% stake in NVT
Aug 22, 2025 09:22 JST
TANAKA PRECIOUS METAL GROUP and TANAKA MIRAI Lab. Successfully Carries Out Space Protein Crystallization Experiments
Aug 22, 2025 03:00 JST
NEC digital technologies to empower small-scale producers in Africa in partnership with IFAD
Aug 21, 2025 20:32 JST
Sharp Corporation and Sharp Energy Solutions Corporation Sign Memorandum of Understanding with Mitsui O.S.K. Lines, and AAR Japan for Donation of Solar Modules to Kenya
Aug 21, 2025 20:15 JST
Aiming to Build Battery Ecosystem, Toyota and Mazda Start Tests of Energy Storage System Using Electrified Vehicle Batteries
Aug 21, 2025 19:50 JST
NEC signs Memorandum of Cooperation with the Senegalese government, CFPT-SJ, JICA, and four Japan-based companies for vocational training in Senegal
Aug 21, 2025 19:27 JST
Sharp Corporation and Sharp Energy Solutions Corporation Sign Memorandum of Understanding with Mitsui O.S.K. Lines, and IOM to Advance Cooperation through Renewable Energy
Aug 21, 2025 19:07 JST
Kingsoft Announces 2025 Interim and Second Quarter Results
Aug 21, 2025 12:16 JST
NEC develops robot control technology using AI to achieve safe, efficient autonomous movement even at sites with many obstacles
Aug 21, 2025 10:39 JST
Hengdeli Announces 2025 Interim Results
Aug 20, 2025 20:52 JST
Emperor W&J Announces 2025 Interim Results, Revenues from Hong Kong and Mainland China Increase by 9% Respectively
Aug 20, 2025 20:00 JST
Honda Establishes New Subsidiary in India for Retail Financing Services
Aug 20, 2025 18:15 JST
Sharp Introduces Conversational AI Character "Poketomo"
Aug 20, 2025 16:22 JST
Collaborate with BNI, JCB Launch the 1st JCB Corporate Card in Indonesia
Aug 20, 2025 16:00 JST
NEC collaborates with WFP to strengthen cooperative development in Africa
Aug 20, 2025 15:53 JST
Hitachi High-Tech and NOF Metal Coatings use materials informatics to improve the efficiency and sophistication of research and development work
Aug 19, 2025 16:38 JST
NEC and ClimateAi Develop Conceptual Model to Promote Climate Change Adaptation in Agriculture
Aug 19, 2025 11:33 JST
Value Research Center to host The Valuism Conference 2025 on August 28-29 (Hybrid Format)
Aug 19, 2025 11:00 JST
More Latest Release >>
Related Release
Progress towards potassium-ion batteries
July 08 2025 06:48 JST
New method to blend functions for soft electronics
June 23 2025 00:15 JST
New Database of Materials Accelerates Electronics Innovation
May 05 2025 03:20 JST
High-brilliance radiation quickly finds the best composition for half-metal alloys
January 28 2025 08:00 JST
Machine learning used to optimise polymer production
December 03 2024 23:15 JST
Machine learning can predict the mechanical properties of polymers
October 25 2024 23:00 JST
Dual-action therapy shows promise against aggressive oral cancer
July 30 2024 20:00 JST
A new spin on materials analysis
April 17 2024 22:00 JST
Kirigami hydrogels rise from cellulose film
April 12 2024 18:00 JST
Sensing structure without touching
February 27 2024 08:00 JST
More Press release >>