Protein-protein interaction and site prediction using transfer learning.

The advanced language models have enabled us to recognize protein-protein interactions (PPIs) and interaction sites using protein sequences or structures. Here, we trained the MindSpore ProteinBERT (MP-BERT) model, a Bidirectional Encoder Representation from Transformers, using protein pairs as inputs, making it suitable for identifying PPIs and their respective interaction sites. The pretrained model (MP-BERT) was fine-tuned as MPB-PPI (MP-BERT on PPI) and demonstrated its superiority over the state-of-the-art models on diverse benchmark datasets for predicting PPIs. Moreover, the model's capability to recognize PPIs among various organisms was evaluated on multiple organisms. An amalgamated organism model was designed, exhibiting a high level of generalization across the majority of organisms and attaining an accuracy of 92.65%. The model was also customized to predict interaction site propensity by fine-tuning it with PPI site data as MPB-PPISP. Our method facilitates the prediction of both PPIs and their interaction sites, thereby illustrating the potency of transfer learning in dealing with the protein pair task.

Anticipating the transmissibility of the 2022 mpox outbreak.

An ongoing outbreak of monkeypox virus (MPXV) was first reported in the United Kingdom on 6 May 2022. As of 17 November, there had been a total of 80 221 confirmed MPXV cases in over 110 countries. Based on data reported between 6 May and 30 June 2022 in the United Kingdom, Spain, and Germany, we applied a deep learning approach using convolutional neural networks to evaluate the parameters of the 2022 MPXV outbreak. The basic reproduction number (R0 ) of MPXV was estimated to be 2.32 in the United Kingdom, which indicates the active diffusion of MPXV since the beginning of the outbreak. The data from Spain and Germany produced higher median R0 values of 2.42 and 2.88, respectively. Importantly, the estimated R0 of MPXV in the three countries tends to the previously calculated R0 of smallpox (3.50 to 6.00). Furthermore, the incubation (1/ε) and infectious (1/γ) period was predicted between 9 and 10 days and 4-5 days, respectively. The R0 value derived from MPXV is consistent with the significantly increasing number of cases, indicating the risk of a rapid spread of MPXV worldwide, which would provide important insights for the prevention and control of MPXV epidemic.

Diffusion-Based Generative Network for de Novo Synthetic Promoter Design.

Computer-aided promoter design is a major development trend in synthetic promoter engineering. Various deep learning models have been used to evaluate or screen synthetic promoters, but there have been few works on de novo promoter design. To explore the potential ability of generative models in promoter design, we established a diffusion-based generative model for promoter design in Escherichia coli. The model was completely driven by sequence data and could study the essential characteristics of natural promoters, thus generating synthetic promoters similar to natural promoters in structure and component. We also improved the calculation method of FID indicator, using a convolution layer to extract the feature matrix of the promoter sequence instead. As a result, we got an FID equal to 1.37, which meant synthetic promoters have a distribution similar to that of natural ones. Our work provides a fresh approach to de novo promoter design, indicating that a completely data-driven generative model is feasible for promoter design.

SemiSynBio: A new era for neuromorphic computing.

Neuromorphic computing has the potential to achieve the requirements of the next-generation artificial intelligence (AI) systems, due to its advantages of adaptive learning and parallel computing. Meanwhile, biocomputing has seen ongoing development with the rise of synthetic biology, becoming the driving force for new generation semiconductor synthetic biology (SemiSynBio) technologies. DNA-based biomolecules could potentially perform the functions of Boolean operators as logic gates and be used to construct artificial neural networks (ANNs), providing the possibility of executing neuromorphic computing at the molecular level. Herein, we briefly outline the principles of neuromorphic computing, describe the advances in DNA computing with a focus on synthetic neuromorphic computing, and summarize the major challenges and prospects for synthetic neuromorphic computing. We believe that constructing such synthetic neuromorphic circuits will be an important step toward realizing neuromorphic computing, which would be of widespread use in biocomputing, DNA storage, information security, and national defense.

Deep Learning Methods for Wood Composites Failure Predication.

For glulam bonding performance assessment, the traditional method of manually measuring the wood failure percentage (WFP) is insufficient. In this paper, we developed a rapid assessment approach to predicate the WFP based on deep-learning (DL) techniques. bamboo/Larch laminated wood composites bonded with either phenolic resin (PF) or methylene diphenyl diisocyanate (MDI) were used for this sample analysis. Scanning of bamboo/larch laminated wood composites that have completed shear failure tests using an electronic scanner allows a digital image of the failure surface to be obtained, and this image is used in the training process of a deep convolutional neural networks (DCNNs).The result shows that the DL technique can predict the accurately localized failures of wood composites. The findings further indicate that the UNet model has the highest values of MIou, Accuracy, and F1 with 98.87%, 97.13%, and 94.88, respectively, compared to the values predicted by the PSPNet and DeepLab_v3+ models for wood composite failure predication. In addition, the test conditions of the materials, adhesives, and loadings affect the predication accuracy, and the optimal conditions were identified. The predicted value from training images assessed by DL techniques with the optimal conditions is 4.3%, which is the same as the experimental value measured through the traditional manual method. Overall, this advanced DL method could significantly facilitate the quality identification process of the wood composites, particularly in terms of measurement accuracy, speed, and stability, through the UNet model.

MECE: a method for enhancing the catalytic efficiency of glycoside hydrolase based on deep neural networks and molecular evolution.

The demand for high efficiency glycoside hydrolases (GHs) is on the rise due to their various industrial applications. However, improving the catalytic efficiency of an enzyme remains a challenge. This investigation showcases the capability of a deep neural network and method for enhancing the catalytic efficiency (MECE) platform to predict mutations that improve catalytic activity in GHs. The MECE platform includes DeepGH, a deep learning model that is able to identify GH families and functional residues. This model was developed utilizing 119 GH family protein sequences obtained from the Carbohydrate-Active enZYmes (CAZy) database. After undergoing ten-fold cross-validation, the DeepGH models exhibited a predictive accuracy of 96.73%. The utilization of gradient-weighted class activation mapping (Grad-CAM) was used to aid us in comprehending the classification features, which in turn facilitated the creation of enzyme mutants. As a result, the MECE platform was validated with the development of CHIS1754-MUT7, a mutant that boasts seven amino acid substitutions. The kcat/Km of CHIS1754-MUT7 was found to be 23.53 times greater than that of the wild type CHIS1754. Due to its high computational efficiency and low experimental cost, this method offers significant advantages and presents a novel approach for the intelligent design of enzyme catalytic efficiency. As a result, it holds great promise for a wide range of applications.

AIDMAN: An AI-based object detection system for malaria diagnosis from smartphone thin-blood-smear images.

Malaria is a significant public health concern, with ∼95% of cases occurring in Africa, but accurate and timely diagnosis is problematic in remote and low-income areas. Here, we developed an artificial intelligence-based object detection system for malaria diagnosis (AIDMAN). In this system, the YOLOv5 model is used to detect cells in a thin blood smear. An attentional aligner model (AAM) is then applied for cellular classification that consists of multi-scale features, a local context aligner, and multi-scale attention. Finally, a convolutional neural network classifier is applied for diagnosis using blood-smear images, reducing interference caused by false positive cells. The results demonstrate that AIDMAN handles interference well, with a diagnostic accuracy of 98.62% for cells and 97% for blood-smear images. The prospective clinical validation accuracy of 98.44% is comparable to that of microscopists. AIDMAN shows clinically acceptable detection of malaria parasites and could aid malaria diagnosis, especially in areas lacking experienced parasitologists and equipment.

Computer-Aided Rational Engineering of Signal Sensitivity of Quorum Sensing Protein LuxR in a Whole-Cell Biosensor.

LuxR, a bacterial quorum sensing-related transcription factor that responds to the signaling molecule 3-oxo-hexanoyl-homoserine lactone (3OC6-HSL). In this study, we employed molecular dynamics simulation and the Molecular Mechanics Generalized Born Surface Area (MM-GB/SA) method to rationally identify residues in Vibrio fischeri LuxR that are important for its interaction with 3OC6-HSL. Isoleucine-46 was selected for engineering as the key residue for interaction with 3OC6-HSL-LuxR-I46F would have the strongest binding energy to 3OC6-HSL and LuxR-I46R the weakest binding energy. Stable wild-type (WT) LuxR, I46F and I46R variants were produced in Escherichia coli (E. coli) in the absence of 3OC6-HSL by fusion with maltose-binding protein (MBP). Dissociation constants for 3OC6-HSL from MBP-fusions of WT-, I46F- and I46R-LuxR determined by surface plasmon resonance confirmed the binding affinity. We designed and constructed a novel whole-cell biosensor on the basis of LuxR-I46F in E. coli host cells with a reporting module that expressed green fluorescent protein. The biosensor had high sensitivity in response to the signaling molecule 3OC6-HSL produced by the target bacterial pathogen Yersinia pestis. Our work demonstrates a practical, generalizable framework for the rational design and adjustment of LuxR-family proteins for use in bioengineering and bioelectronics applications.