3 results about "Chemical research" patented technology

This invention belongs to the field of microbial electrochemistry and single-cell analysis technology, and specifically relates to a femtocoulomb-level single-bacterial surface charge imaging method and its application. This technology is based on electrochemiluminescence microscopy, utilizing the spontaneous enrichment of cationic ECL luminescent molecules by the electrostatic field of the negative charge on the bacterial surface, thereby non-destructively enhancing its ECL signal. By establishing a quantitative relationship between the ECL intensity enhancement ratio and the number of adsorbed molecules, and combining this with COMSOL simulation to determine the thickness of the luminescent layer, it achieves for the first time high-throughput, high spatiotemporal resolution dynamic quantitative measurement of femtocoulomb-level charges on the surface of a single living bacterium. The invented technology has high sensitivity, high resolution, and good biocompatibility, and can be used to reveal bacterial metabolic-charge regulation mechanisms, analyze synergistic electron transport pathways, and screen highly electroactive bacterial subpopulations in situ, providing a key tool for microbial electrochemical research.

The application discloses a reaction optimization method based on double-view contrast learning and double-layer attention, and relates to the technical field of chemical informatics and artificial intelligence. The method comprises the following steps: constructing a double-view molecular representation model, extracting molecular features from a graph structure view and a path sequence view, and pre-training the model through self-supervised contrast learning; constructing a chemical reaction prediction model; pre-training the chemical reaction prediction model by using the extracted molecular features in a chemical reaction data set; taking the reaction prediction model as a proxy model of Bayesian optimization; and realizing the collaborative and rapid optimization of material variables such as reactants, catalysts and solvents, and numerical condition variables such as temperature and concentration. The application effectively solves the problems of missing molecular representation information and low optimization efficiency of high-dimensional mixed variables in the prior art, and significantly speeds up the chemical research and development process.

The application discloses a high-dimensional parameter global optimization chemical intelligent design system and relates to the technical field of chemical design. The high-dimensional parameter global optimization chemical intelligent design system defines the core architecture of the high-dimensional parameter global optimization chemical intelligent design system, integrates four core modules of chemical and material database construction, chemical descriptor extraction, high-dimensional structure-activity relationship prediction model training, intelligent design and reverse deduction, and forms a full-process closed-loop technical scheme of data-feature-model-design. The core benefit is that the traditional chemical research and development is broken through the limitation of scattered data, fragmented algorithm and experience-dependent design, and for the first time, the integrated design from data automatic collection to intelligent scheme output is realized, a systematic solution for high-dimensional parameter global optimization is provided, the protection foundation of the whole technical scheme is laid, and the intelligent level and research and development efficiency of chemical research and development are significantly improved.