Chongqing - “Drug design is a significant area of sciences and technology concerning the life and health of humanity,” said Dr. Jin Shi, Director and Chief Scientist of the Shanghai Jiao Tong University Chongqing Institute of Artificial Intelligence, in an exclusive interview with Bridging News on September 28.

Dr. Jin thinks that utilizing computer-aided or AI-aided drug design can significantly reduce research and development timelines and costs, thus facilitating the development of new drugs.

At a conference on September 23, the Shanghai Jiao Tong University Chongqing AI Research Institute unveiled its multi-agent intelligence software, RandBatch. This software is based on the team’s innovative Random Batch Methods for interacting particle systems and molecular dynamics, which reduced the computation of N interaction particles from the square of N to N, with high parallelizability. 

It can simulate problems across different scales, from micro to macro, overcoming computational challenges caused by insufficient computing power and significantly reducing computational costs.

Dr. Jin Shi, Director and Chief Scientist at Shanghai Jiao Tong University Chongqing Institute of Artificial Intelligence. (Photo/Lei Jian)

RandBatch: more accuracy on drug targets with improved calculation speed 

RandBatch’s applications encompass various fields, including swarm intelligence, materials science, biomedical research, social sciences, molecular dynamics, and optimization models. This technology aims to enhance product performance and shorten development cycles.

“Swarm intelligence has become a hot topic and frontier area in interdisciplinary fields such as information science and biology, with significant applications across various domains,” continued Dr. Jin. 

The interplay between entities within a group determines the collective behavior, offering rapid and precise solutions for tasks like traffic control, crowd prediction, logistics management, and planning for large-scale clusters in fields such as bionics.

Developing high-performance new materials typically involves a lengthy trial-and-error process guided by experience. The team, using the molecular dynamics module of RandBatch, conducted large-scale, rapid simulations, enabling the screening and design of a novel conductive polymer dielectric. 

According to Dr. Jin, this innovation boasts a 50% improvement in performance compared to traditional capacitors and guides related synthesis experiments, significantly accelerating the development process.

Based on free energy perturbation to accurately calculate the drug molecule-target binding free energy, the team designed the algorithm with an accuracy of 1.10 kcal/mol on many drug targets, comparable to the highest industry benchmark. However, the calculation speed is greatly improved.

Signed agreements for diverse and versatile applications of RandBatch

The institute plans to continue advancing the development and iterative upgrades of the multi-agent intelligence software RandBatch. This includes optimization algorithms for machine learning and deep neural networks, creating molecular dynamics databases for materials aimed at collaborative projects with enterprises, and offering technical support. 

During the conference, the Shanghai Jiao Tong University Chongqing Institute of Artificial Intelligence signed strategic cooperation agreements with 19 companies, including CISDI China Mobile, covering various domains such as technology development, cloud services, big data, and business applications, which underscores the diverse and versatile applications of RandBatch.

Shanghai Jiao Tong University Chongqing Institute of Artificial Intelligence, located in Western (Chongqing) Science City. (Photo/Shanghai Jiao Tong University Chongqing Institute of Artificial Intelligence)

By 2025, the core area of Western (Chongqing) Science City aims to achieve a software business revenue of 80 billion yuan (about USD 10.944 billion), host 2,000 software companies, and employ 60,000 software professionals. This endeavor seeks to establish Western (Chongqing) Science City as a core hub for software industry development and technological innovation.

The Shanghai Jiao Tong University Chongqing Institute of Artificial Intelligence, through the aggregation of global academic and industrial resources, aligns with Chongqing’s emerging industry strategic plan, focusing on the applications of artificial intelligence in industrial software, intelligent manufacturing, intelligent healthcare, intelligent medicine, intelligent transportation, smart tourism, and smart education.