2021苏州新茶论坛

Lecture topic:When molecular design and experimental design have AI blessing, the new version of MaXFlow3.6.1 material will be released.

Lecture time:Thursday, March 16th, 2023, 15:00.

Speaker:Chuangteng Technology Lecturer

It takes only 2 seconds to obtain a stable 3D molecular structure?

The generation of three-dimensional conformation of molecules plays a key role in the design of small molecules in materials science, life science and other fields. Traditional methods usually need to predict the distance between atoms, the gradient of distance or the local structure such as twist angle, and then reconstruct its 3D conformation.

In MaXFlow3.6.1, the DMCG component will be launched soon. DMCG is a method to directly predict the atomic scale, that is, to directly generate the three-dimensional coordinates of molecules without considering the intermediate value. This method can adaptively combine bond and atomic information, and refine the generated conformational coordinates through continuous iteration. This method has achieved good performance on both GEOM-QM9 and GEOM-Drugs data sets.

MaXFlow3.6.1 is about to launch the online molecular 3D coordinate generation module DMCG. DMCG can directly predict the three-dimensional coordinates of each atom without providing intermediate values such as bond length and bond angle, and visualize the optimized three-dimensional structure. This method automatically extracts bond and atom information from molecular SMILES, and obtains the lowest energy conformation through iterative optimization. DMCG has achieved excellent performance on both GEOM-QM9 and GEOM-Drugs data sets, and its intrinsic properties such as band gap of the generated conformation are consistent with the real values. This method will provide an effective basis for subsequent property calculation and molecular simulation.

With it, the optimization of reaction conditions will no longer make you "bald"

In the process of preparing new materials, many reaction parameters are usually involved. In order to find the best preparation scheme and obtain the best yield, a lot of experimental verification is often needed, which brings a lot of workload to researchers and is very time-consuming and labor-intensive. How to optimize the experimental design scheme by means of AI, so that researchers can find the best scheme only through a limited number of experiments?

MaXFlow, a molecular simulation and artificial intelligence platform, integrates machine learning algorithm with experimental design (DOE), which helps researchers quickly lock the optimal interval and greatly reduces the number of verification experiments.

In MaXFlow3.6.1, EDBO component will be launched soon, which integrates Bayesian optimization algorithm. Bayesian optimization is a global optimization algorithm based on iterative response surface, which shows excellent performance in the tuning of machine learning model. In recent years, Bayesian optimization has also been applied to the chemical field. Using Bayesian optimization method in experimental design can effectively help optimize process parameters, thus realizing data-driven decision-making.

At this conference, you will also learn about MaXFlow’s rich model building functions.

Last night and early this morning, there were four rematches in the 25th round of La Liga. The four home teams all scored points-Real Madrid beat the Spaniard 3-1 at home, while elche tied Balado Lide 1-1 at home; Certa beat Vallecano 3-0 at home, while Valencia beat Osasuna 1-0 in Mestalla and escaped from the relegation zone.

In terms of standings, Real Madrid shortened the gap with Barcelona to 6 points. Vallecano and Osasuna both lost and still ranked seventh and eighth; Valencia’s home win pushed Seville and almeria into the relegation zone, and the two teams will also have a direct dialogue in this round.

Real Madrid C.F.

Spanish

three

one

Real Madrid welcomes Spaniards at home. The Spaniard who fought away from home scored in the 8th minute, Ruben Sanchez crossed, and Jose Lu seized the opportunity to score 0-1. In 22 minutes, Venesius hit the right foot in the penalty area to equalize the score, 1-1. In 39 minutes, Chuameni assisted Militao to score a header, and 2-1, Real Madrid took the lead and entered the second half. In the 93rd minute, asensio, who came off the bench, received a pass from Na Qiao and scored another point. Real Madrid won 3-1 at home.

Elche

Real Valladolid Club de Fútbol

one

one

Elche, which ranks at the bottom, welcomes Balado Lide who has escaped from the relegation zone at home. Four minutes after the opening, Balado Lide was assisted by Olasa to score a goal by Lalin, 0-1. In 16 minutes, Plano hit the door slightly at a small angle. In 34 minutes, Boyer’s header missed. Elche trailed 0-1 in the first half. In 59 minutes, Boyer’s long-range shot was blocked. In 84 minutes, Raul Guti hit the door in the restricted area and was thrown. In 96 minutes, Morent volleyed and scored a tie, 1-1. Since then, Mesa and Hogela have been sent off for the second yellow card in this game. In the end, each side will get one point.

Certa Vigo

Vallecano

three

Zero

Certa, who played at home, took the initiative. In the 5 th minute, Bega’s long-range shot was saved. In 11 minutes, Lejon hit the door slightly higher outside the restricted area. In 41 minutes, aspas missed the goal from the left side of the penalty area. In the first half, the two sides drew a blank. In the 51st minute, Harvey Garland assisted aspas to score a goal from the left in the restricted area, 1-0. Then, carles Perez’s shot caused a Sis own goal, 2-0. In 85 minutes, aspas scored his second goal in this game, and Certa beat Vallecano 3-0.

Valencia

Osasuna

one

Zero

In the 6th minute, Diaca missed the header. In 11 minutes, Abd shot high. In 33 minutes, Hugo Duro shot in the restricted area and was saved. In the first half, the two sides drew a blank. Easy side fight again, 55 minutes, Avila shot high from the left side of the restricted area. In 74 minutes, Lino assisted Kluivert to score the only goal in the game, 1-0. In 89 minutes, Valencia got a penalty opportunity, and Hugo Duro was saved from the penalty, and the score remained unchanged. In the end, with the goal of Kluiwitt, the Bat Corps, which ranked second to last, won the game 1-0 and gained 3 valuable points.

On November 29th, hosted by the "Kechuang China" advisory committee"Kechuang China" artificial intelligence governance closed meetingHeld in the form of an online Tencent meeting. Chengdu Xinjin District is an invited meeting as a pilot city, and has experienced experience in "digital communication new cities, new industries, the practice of new life". It is also the only pilot city representative of the conference. .

This meetingArtificial intelligence governance under the new situation"" For the theme, focus on the intelligent management of the new development philosophy, the privacy protection of the sharing of major data in the artificial intelligence industry, construct the standard and norm of the government governance intelligence, invited the "Komantui China" Advisory Committee Members, artificial intelligence field experts, "Kechuang China" pilot city representative, to carry out forward-looking trend analysis, academic research discussion and practice sharing.

As the only pilot city representative of the only experience in sharing practices,Digital communication new city, new industry, new life practice exploration"As the subject, I introduced Xinjin to the key starting of the digital empowerment entity as a cross-economic transformation, driving high-quality development, with digital economy, cultivating the city innovation industry, relying on industrial function area spatial field promotion digital communication The physical industry, building a new city, developing new manufacturing, reshaping new rural villages, and accelerating the practice of promoting the economy to enter the high-quality development of fast lanes, and the experts of the participating meeting will "double development + double drive" intelligent manufacturing of Xinjin Industrial Internet "Digital Agricultural Expo + Link Urban and Rural" link Xinjin new city, new manufacturing, new villages, and innovative paths that integrate development, and discuss it.