Interpretable Machine Learning Models for Phase Prediction in Polymerization-Induced Self-Assembly.

While polymerization-induced self-assembly (PISA) has become a preferred synthetic route toward amphiphilic block copolymer self-assemblies, predicting their phase behavior from experimental design is extremely challenging, requiring time and work-intensive creation of empirical phase diagrams whenever self-assemblies of novel monomer pairs are sought for specific applications. To alleviate this burden, we develop here the first framework for a data-driven methodology for the probabilistic modeling of PISA morphologies based on a selection and suitable adaption of statistical machine learning methods. As the complexity of PISA precludes generating large volumes of training data with in silico simulations, we focus on interpretable low variance methods that can be interrogated for conformity with chemical intuition and that promise to work well with only 592 training data points which we curated from the PISA literature. We found that among the evaluated linear models, generalized additive models, and rule and tree ensembles, all but the linear models show a decent interpolation performance with around 0.2 estimated error rate and 1 bit expected cross entropy loss (surprisal) when predicting the mixture of morphologies formed from monomer pairs already encountered in the training data. When considering extrapolation to new monomer combinations, the model performance is weaker but the best model (random forest) still achieves highly nontrivial prediction performance (0.27 error rate, 1.6 bit surprisal), which renders it a good candidate to support the creation of empirical phase diagrams for new monomers and conditions. Indeed, we find in three case studies that, when used to actively learn phase diagrams, the model is able to select a smart set of experiments that lead to satisfactory phase diagrams after observing only relatively few data points (5-16) for the targeted conditions. The data set as well as all model training and evaluation codes are publicly available through the GitHub repository of the last author.

Usefulness of the combined orthodontic rubber band and clip method for gastric endoscopic submucosal dissection.

BACKGROUND AND AIMS: Effective traction is an important prerequisite for successful endoscopic submucosal dissection (ESD). The combined orthodontic rubber band (ORB) and clip method was effective in colorectal cancer ESD. To date, the method was not reported in gastric ESD. This study aimed to investigate its efficacy and safety for gastric neoplasms ESD. METHODS: We retrospectively analyzed data of 118 patients with gastric neoplasms treated by ESD from November 2020 to April 2022, 43 by ORB-ESD and 75 by the conventional ESD. The primary outcome measure was the ESD procedure time. Clinical data on efficacy and safety were also collected and analyzed. Propensity score matching (PSM) matched the patients in both groups. RESULTS: PSM successfully matched 31 pairs of patients. The ORB-ESD operation time was shorter (median [interquartile range], 35 [30-48] vs. 49 [40-70] min, P < 0.001) and dissection speed was higher (median [interquartile range], 22.6 [14.4-29.3] vs. 13.5 [9.6-17.9] mm2/min, P < 0.001) than in the conventional ESD. The groups were similar in muscular injury rate, frequency and time of use of thermal hemostatic forceps, postoperative adverse events, en bloc resection, and R0 resection rate (P > 0.05). CONCLUSIONS: Compared to the conventional ESD, ORB-ESD significantly reduced the procedure time and increased the dissection speed, proving beneficial to gastric ESD.

Versatile antibacterial surface with amphiphilic quaternized chitin-based derivatives for catheter associated infection prevention.

Microbial colonization of catheter surfaces is responsible for most healthcare-associated infections. Quaternized chitin and chitosan have excellent antimicrobial and biocompatible properties and can be used to provide safe and prolonged protection for biomedical catheters. Herein, we prepared quaternized ß-chitin derivative (QC)- and quaternized chitosan derivative (QCS)-based antimicrobial surfaces. The quaternized polysaccharides modified TPU surfaces exhibited hydrophilicity, good biocompatibility. Among these, QCS2-modified TPU exhibited excellent antibacterial properties against Gram-positive and Gram-negative bacteria, and prevented the adherence of bacteria compared with pristine TPU. The antibacterial activity of QCS2-modified surfaces maintained for 8 weeks under the condition of immersion in serum. An in vivo subcutaneous implantation experiment revealed 99.87% reduction of bacteria and reduced expression of inflammation-related factors in the surrounding tissue five days after implantation with QCS2-modified TPU. Therefore, quaternized polysaccharide-modified surfaces have promising potential in preventing medical catheter-associated infections.

Adsorption of cationic dye from water using an iron oxide/activated carbon magnetic composites prepared from sugarcane bagasse by microwave method.

In this work, using an agricultural waste of sugarcane bagasse, new biomass of magnetic sugarcane bagasse activated carbon (MSBAC) has been successfully prepared by a simple microwave method. The composition and structure of MSBAC were characterised by SEM, XRD, BET, and FT-IR. It was found that MSBAC was a mesoporous material with a loose structure and rough surface, and it had a high specific surface area. The pHPZC was 4.1, and MSBAC presented a greater amount of acid functional groups than basic groups, making it efficient for adsorption of cationic dye. To study the adsorption ability of MSBAC, methylene blue (MB) was selected as sample pollutant. Effects of pH, MSBAC dosage, initial MB concentration, temperature, time on the adsorption of MB, and the possibility of regeneration of MSBAC were investigated. The adsorption results showed that the maximum adsorption capacity was 36.14 mg·g-1, and the pH had no significant effect on the MB adsorption in the range of 2-10. The equilibrium data fitted Langmuir isotherm, and the adsorption kinetic data obeyed pseudo-second-order kinetic model. The adsorption process involving the surface diffusion and film diffusion. The positive value of ΔH revealed the adsorption behaviour was an endothermic process. The salt concentration had a negative effect on MB removal. MSBAC had a good magnetic separation performance. The used MSBAC could be regenerated by a simple calcination method under the temperature of 300℃ for 30 min.