Thrombopoietin improves the functions of bone marrow endothelial progenitor cells via METTL16/Akt signalling of haematological patients with chemotherapy-induced thrombocytopenia.

Bone marrow endothelial progenitor cells (BM EPCs) are crucial in supporting haematopoietic regeneration, while the BM EPCs of haematological patients with chemotherapy-induced thrombocytopenia (CIT) are unavoidably damaged. Therefore, the present study aimed to examine the effect of thrombopoietin (TPO) on the recovery of BM EPCs of CIT patients and to identify the underlying mechanisms. The cell functions were determined by 1,1'-dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine perchlorate (Dil)-acetylated low-density lipoprotein (Dil-Ac-LDL) uptake and fluorescein isothiocyanate (FITC)-labeled Ulex europaeus agglutinin-I (FITC-UEA-I) binding assay, as well as proliferation, migration and tube formation experiments. Endothelial cells were transfected with METTL16 lentivirus, followed by methylated RNA immunoprecipitation sequencing. Zebrafish with vascular defect was used as the in vivo model. TPO significantly improved the quantity and functions of BM EPCs from CIT patients in vitro and restored the subintestinal vein area of zebrafish with vascular defect in vivo. Mechanically, TPO enhanced the BM EPC functions through Akt signal mediated by METTL16, which was downregulated in BM EPCs of CIT patients and involved in the regulation of endothelial functions. The present study demonstrates that TPO improves the recovery of BM EPCs from CIT patients with haematological malignancies via METTL16/Akt signalling, which provides new insights into the role of TPO in treating CIT in addition to direct megakaryopoiesis.

Analyzing the impact of heavy metal exposure on osteoarthritis and rheumatoid arthritis: an approach based on interpretable machine learning.

Introduction: This investigation leverages advanced machine learning (ML) techniques to dissect the complex relationship between heavy metal exposure and its impacts on osteoarthritis (OA) and rheumatoid arthritis (RA). Utilizing a comprehensive dataset from the National Health and Nutrition Examination Survey (NHANES) spanning from 2003 to 2020, this study aims to elucidate the roles specific heavy metals play in the incidence and differentiation of OA and RA. Methods: Employing a phased ML strategy that encompasses a range of methodologies, including LASSO regression and SHapley Additive exPlanations (SHAP), our analytical framework integrates demographic, laboratory, and questionnaire data. Thirteen distinct ML models were applied across seven methodologies to enhance the predictability and interpretability of clinical outcomes. Each phase of model development was meticulously designed to progressively refine the algorithm's performance. Results: The results reveal significant associations between certain heavy metals and an increased risk of arthritis. The phased ML approach enabled the precise identification of key predictors and their contributions to disease outcomes. Discussion: These findings offer new insights into potential pathways for early detection, prevention, and management strategies for arthritis associated with environmental exposures. By improving the interpretability of ML models, this research provides a potent tool for clinicians and researchers, facilitating a deeper understanding of the environmental determinants of arthritis.

Oncological characteristics, treatments and prognostic outcomes in MMR-deficient colorectal cancer.

Colorectal cancer (CRC) ranks as the third most prevalent cancer globally. It's recognized that the molecular subtype of CRC, characterized by mismatch repair deficiency (dMMR) or microsatellite instability-high (MSI-H), plays a critical role in determining appropriate treatment strategies. This review examines the current molecular classifications, focusing on dMMR/MSI-H CRC and its subtypes: Lynch syndrome (LS), Lynch-like syndrome (LLS), and sporadic cases. Despite advances in understanding of these genetic backgrounds, clinical trials have not conclusively differentiated the efficacy of immune checkpoint inhibitors among these subgroups. Therefore, while this review details the molecular characteristics and their general implications for treatment and prognosis, it also highlights the limitations and the need for more refined clinical studies to ascertain tailored therapeutic strategies for each subtype. Furthermore, this review summarizes completed and ongoing clinical studies, emphasizing the importance of developing treatments aligned more closely with molecular profiles. By discussing these aspects, the review seeks to provide a comprehensive analysis of oncological characteristics, presenting a detailed understanding of their implications for treatment and prognosis in dMMR/MSI-H CRC.

Non-Hodgkin's lymphoma involving chronic difficult-to-heal wounds: A case report.

BACKGROUND: Non-Hodgkin's lymphoma (NHL) is a malignant tumor that originates from the lymphoid tissues and can potentially affect numerous organs within the body. Among these, the skin stands out as one of the primary sites affected by NHL, often presenting with multiple extra-nodal manifestations. In this report, we present an unusual case of NHL involving chronic wounds in the lower extremities that were difficult to heal. The scars were successfully treated using radiotherapy in combination with extended excision debridement and peroneal artery perforator flap grafting, resulting in satisfactory outcomes. CASE SUMMARY: A 19-year-old male patient presented with ulceration of the skin on the left calf near the ankle accompanied by purulent discharge. Subsequent pathologic biopsy confirmed a diagnosis of NHL (extranodal NK/T-cell lymphoma, nasal type). Initial treatment comprised local radiotherapy and wound care; however, the wound exhibited prolonged non-healing. Consequently, the patient underwent a series of interventions including radiotherapy, wound enlargement excision debridement, and peroneal artery perforator flap grafting. Ultimately, successful healing was achieved with favorable postoperative outcomes characterized by good texture of the flap without any signs of rupture or infection. CONCLUSION: The combination of radiotherapy, wound enlargement excision debridement, and peroneal artery perforator flap grafting may present a favorable treatment modality for chronic non-healing lower leg wounds resulting from NHL.

Matched Electron Transport Materials Enabling Efficient and Stable Perovskite Quantum Dot-based Light-Emitting Diodes.

Here, we report 2,4,6-Tris(3'-(pyridine-3-yl) biphenyl-3-yl)-1,3,5-triazine (TmPPPyTz, 3P) with strong electron-withdrawing moieties of pyridine and triazine to modulate the performance of P-QLEDs. Compared with commonly used 1,3,5-Tris(1-phenyl-1H-benzimidazol-2-yl)benzene (TPBi), the pyridine in 3P have a strong interaction with perovskites, which can effectively suppress the interface non-radiative recombination caused by the·Pb2+ defects on the surface of QDs. In addition, 3P have deep highest occupied molecular orbital (HOMO) (enhancing hole-blocking properties), matched lowest unoccupied molecular orbital (LUMO) and excellent electron mobility (enhancing electron transport properties), realizing the carrier balance and maximizing the exciton recombination. Furthermore, high thermal resistance of·3P obviously improves the stability of QDs under variable temperature, continuous UV illumination, and electric field excitation. Resultantly, the P-QLEDs using the 3P as ETM achieved an outstanding performance with a champion EQE of 30.2%·and an operational lifetime T50·of 3220 hours at an initial luminance of 100 cd m-2, which is 151% and about 11-fold improvement compared to control devices (EQE = 20%, T50 = 297 hours), respectively. These results provide a new concept for constructing the efficient and stable P-QLEDs from the perspective of selective ETM.

Spermidine-Functionalized Injectable Hydrogel Reduces Inflammation and Enhances Healing of Acute and Diabetic Wounds In Situ.

The inflammatory response is a key factor affecting tissue regeneration. Inspired by the immunomodulatory role of spermidine, an injectable double network hydrogel functionalized with spermidine (DN-SPD) is developed, where the first and second networks are formed by dynamic imine bonds and non-dynamic photo-crosslinked bonds respectively. The single network hydrogel before photo-crosslinking exhibits excellent injectability and thus can be printed and photo-crosslinked in situ to form double network hydrogels. DN-SPD hydrogel has demonstrated desirable mechanical properties and tissue adhesion. More importantly, an "operando" comparison of hydrogels loaded with spermidine or diethylenetriamine (DETA), a sham molecule resembling spermidine, has shown similar physical properties, but quite different biological functions. Specifically, the outcomes of 3 sets of in vivo animal experiments demonstrate that DN-SPD hydrogel can not only reduce inflammation caused by implanted exogenous biomaterials and reactive oxygen species but also promote the polarization of macrophages toward regenerative M2 phenotype, in comparison with DN-DETA hydrogel. Moreover, the immunoregulation by spermidine can also translate into faster and more natural healing of both acute wounds and diabetic wounds. Hence, the local administration of spermidine affords a simple but elegant approach to attenuate foreign body reactions induced by exogenous biomaterials to treat chronic refractory wounds.

Inhibition of human UDP-glucuronosyltransferase enzyme by entrectinib: Implications for drug-drug interactions.

As a new type of oral tyrosine kinase inhibitor, entrectinib can act on multiple targets and exert efficacy and has been approved for the treatment of non-small cell lung cancer (NSCLC) and solid tumors. However, whether entrectinib affects the activities of recombinant human UDP-glucuronosyltransferases (UGTs) remains unclear. Herein, we aimed to investigate the inhibitory effects of entrectinib on human UGTs and to assess the potential risk of causing drug-drug interactions (DDIs) based on the inhibition against UGTs. High-performance liquid chromatography (HPLC) was used to evaluate the inhibitory effects of entrectinib on UGTs according to the product formation rate of UGT substrate with or without entrectinib, and the inhibition kinetics experiment was conducted to assess the inhibitory type of entrectinib on UGTs. Our results showed that entrectinib exhibited extensive inhibitory effects on most human UGTs, and especially inhibited the activities of UGT1A7, UGT1A8, and UGT2B15 with Ki (Inhibition constant) of lower than 5 µM (0.95-4.38 µM). Furthermore, the results from quantitative prediction research suggested that the combination of entrectinib at 600 mg/day with substrates primarily metabolized by hepatic UGT2B15 or intestinal UGT1A7 and UGT1A8 might cause clinical DDIs. Thus, special attention should be paid to avoid adverse reactions induced by DDIs when co-administration of entrectinib and drugs metabolized by UGTs.

Polymer-Surface-Mediated Mechanochemical Reaction for Rapid and Scalable Manufacture of Perovskite QD Phosphors.

Perovskite quantum dots (QDs) have been considered new-generation emitters for lighting and displays due to their high photoluminescence (PL) efficiency, and pure color. However, their commercialization process is currently hindered by the challenge of mass production in a quick and environmentally friendly manner. In this study, a polymer-surface-mediated mechanochemical reaction (PMR) is proposed to prepare perovskite QDs using a high-speed multifunction grinder for the first time. PMR possesses two distinctive features: i) The ultra-high rotating speed (>15 000 rpm) of the grinder facilitates the rapid conversion of the precursor to perovskite; ii) The surface-rich polymer particulate ensures QDs with high dispersity, avoiding QD aggregation-induced PL quenching. Therefore, PMR can successfully manufacture green perovskite QDs with a high PL quantum yield (PLQY) exceeding 90% in a highly material- (100% yield), time- (1 kg min-1), and effort- (solvent-free) efficient manner. Moreover, the PMR demonstrates remarkable versatility, including synthesizing by various polymers and producing diverse colored and Pb-free phosphors. Importantly, these phosphors featuring a combination of polymer and perovskite, are facilely processed into various solid emitters. The proposed rapid, green, and scalable approach has great potential to accelerate the commercialization of perovskite QDs.

A ligand strategy retarding monovalent copper oxidation toward achieving Cs3Cu2I5 perovskite emitters with enhanced stability for lighting.

0D copper-based perovskites (Cs3Cu2I5) have fascinating optical properties, such as strong exciton binding energy, high photoluminescence quantum yield (PLQY) and large Stokes shifts from self-trapped excitons (STEs), which make them highly considerable candidates in the field of lighting. However, the stability of Cs3Cu2I5 is compromised by the oxidation of Cu+ to Cu2+ during the storage or operation process. Here, we proposed a ligand engineering strategy to improve the stability of Cs3Cu2I5via an organic molecule (ethylenediaminetetraacetic acid, EDTA) with multiple functional groups. The strong interaction between carboxyl groups and Cu+ was evidenced through FTIR and XPS, and it could retard monovalent copper oxidation. After storing for 90 days, the EDTA-engineered Cs3Cu2I5 (EDTA-Cs3Cu2I5) maintained its original crystalline structure, while the control Cs3Cu2I5 exhibited an impurity phase. Through quantitative analysis, the content of Cu2+ in EDTA-Cs3Cu2I5 was found to be 83.9% lower than that in control Cs3Cu2I5. Benefiting from the inhibition of Cu+ oxidation, EDTA-Cs3Cu2I5 exhibited improved light emission stability. For example, the optimized EDTA-Cs3Cu2I5 retained 74.7% of the initial photoluminescence (PL) intensity after 90-day storage under ambient conditions, while the pure Cs3Cu2I5 retained only 41.7%. Furthermore, EDTA could passivate defects and enhance the PL properties of the optimized Cs3Cu2I5, which showed a PLQY of 94.7%, much higher than that of 71.4% for pure Cs3Cu2I5. We further constructed a WLED based on the EDTA-engineered Cs3Cu2I5, which showed CIE at (0.3238, 0.3354), a CRI of 91.7, and a T50 of 361 h. The proposed EDTA ligand strategy provides a new way to regulate the light-emitting properties and stabilities of Cs3Cu2I5 for future industrialization.

BARN: Behavior-Aware Relation Network for multi-label behavior detection in socially housed macaques.

Quantification of behaviors in macaques provides crucial support for various scientific disciplines, including pharmacology, neuroscience, and ethology. Despite recent advancements in the analysis of macaque behavior, research on multi-label behavior detection in socially housed macaques, including consideration of interactions among them, remains scarce. Given the lack of relevant approaches and datasets, we developed the Behavior-Aware Relation Network (BARN) for multi-label behavior detection of socially housed macaques. Our approach models the relationship of behavioral similarity between macaques, guided by a behavior-aware module and novel behavior classifier, which is suitable for multi-label classification. We also constructed a behavior dataset of rhesus macaques using ordinary RGB cameras mounted outside their cages. The dataset included 65 913 labels for 19 behaviors and 60 367 proposals, including identities and locations of the macaques. Experimental results showed that BARN significantly improved the baseline SlowFast network and outperformed existing relation networks. In conclusion, we successfully achieved multi-label behavior detection of socially housed macaques with both economic efficiency and high accuracy.

RBM3 is an outstanding cold shock protein with multiple physiological functions beyond hypothermia.

RNA-binding motif protein 3 (RBM3), an outstanding cold shock protein, is rapidly upregulated to ensure homeostasis and survival in a cold environment, which is an important physiological mechanism in response to cold stress. Meanwhile, RBM3 has multiple physiological functions and participates in the regulation of various cellular physiological processes, such as antiapoptosis, circadian rhythm, cell cycle, reproduction, and tumogenesis. The structure, conservation, and tissue distribution of RBM3 in human are demonstrated in this review. Herein, the multiple physiological functions of RBM3 were summarized based on recent research advances. Meanwhile, the cytoprotective mechanism of RBM3 during stress under various adverse conditions and its regulation of transcription were discussed. In addition, the neuroprotection of RBM3 and its oncogenic role and controversy in various cancers were investigated in our review.

Analysis of the genotype-phenotype correlation in isovaleric acidaemia: A case report of long-term follow-up of a chinese patient and literature review.

Background: Isovaleric acidaemia (IVA), characterized by an acute metabolic crisis and psychomotor delay, is a rare inherited metabolic disease caused by a deficiency in isovaleryl-CoA dehydrogenase (IVD). Methods: We report the case of a Chinese patient with IVA who was admitted to Tianjin Children's Hospital and followed up for 8 years. Genetic analysis of the patient and his parents was conducted using the whole-exome sequencing and Sanger sequencing. We searched for similar reported cases in the PubMed and Wanfang databases using the term "isovaleric acidaemia," reviewed the related literature to obtain a summary of the clinical and genetic characteristics, and analyzed the genotype-phenotype correlations. Results: The patient presented with encephalopathic symptoms, such as vomiting, lethargy, and somnolence. We identified compound heterozygous variants of the IVD gene, including the unreported variant c.224A>G (p.Asn75Ser) and the reported variant c.1195G>C (p.Asp399His). The child was prescribed a low-protein diet supplemented with L-carnitine. During the 8-year follow-up, no metabolic disorder or encephalopathic symptoms recurred. At present, the child is 11 years of age and has normal mental and motor performance. Another 154 cases identified in 25 relevant references were combined with this case, resulting in a sample of 155 patients, including 52 asymptomatic patients, 64 with neonatal onset, and 39 with the chronic intermittent disease with onset from ages of 1 month to 10 years (median age, 2 years). Among articles that reported sex, the male-to-female ratio was 1:1.06. The cardinal symptoms included vomiting, lethargy, "sweaty foot" odor, poor feeding, developmental delay, and epilepsy. The proportion of variants in regions 123-159 and 356-403 of the IVD protein was greater in symptomatic patients than in asymptomatic patients. Conversely, in asymptomatic patients, the proportion of variants in the 282-318 region was greater than in symptomatic patients. Conclusion: This case report describes an unreported variant c.224A>G (p.Asn75Ser) of the IVD gene, and summarizes previously reported cases. Furthermore, the correlation between the genotype and clinical phenotype of IVA is analyzed to improve the understanding of this disease.

Origin of the Efficient Nonlinear Optical Response of Two-Dimensional Layered CuFeTe2 Nanosheets.

Two-dimensional ternary transition metal chalcogenides (TMCs) have aroused great research interest owing to outstanding semiconducting properties and diverse magnetic response. CuFeTe2, as a typical TMC, exhibits ambiguous magnetic behavior and ground state of spin density waves nature. Herein, we first report efficient nonlinear absorption and superior nonlinear refraction of CuFeTe2 nanosheets. The nonlinear absorption and refraction coefficients reach -0.22 cm/GW and -1.66 × 10-12 cm2/W, respectively. Semiempirical theory for direct bandgap semiconductors was applied to estimate the nonlinearities of CuFeTe2 nanosheets. The calculation results indicate that the efficient nonlinearities stem from the free carrier induced band filling effect.

O-GlcNAcylation: The Underestimated Emerging Regulators of Skeletal Muscle Physiology.

O-GlcNAcylation is a highly dynamic, reversible and atypical glycosylation that regulates the activity, biological function, stability, sublocation and interaction of target proteins. O-GlcNAcylation receives and coordinates different signal inputs as an intracellular integrator similar to the nutrient sensor and stress receptor, which target multiple substrates with spatio-temporal analysis specifically to maintain cellular homeostasis and normal physiological functions. Our review gives a brief description of O-GlcNAcylation and its only two processing enzymes and HBP flux, which will help to better understand its physiological characteristics of sensing nutrition and environmental cues. This nutritional and stress-sensitive properties of O-GlcNAcylation allow it to participate in the precise regulation of skeletal muscle metabolism. This review discusses the mechanism of O-GlcNAcylation to alleviate metabolic disorders and the controversy about the insulin resistance of skeletal muscle. The level of global O-GlcNAcylation is precisely controlled and maintained in the "optimal zone", and its abnormal changes is a potential factor in the pathogenesis of cancer, neurodegeneration, diabetes and diabetic complications. Although the essential role of O-GlcNAcylation in skeletal muscle physiology has been widely studied and recognized, it still is underestimated and overlooked. This review highlights the latest progress and potential mechanisms of O-GlcNAcylation in the regulation of skeletal muscle contraction and structural properties.

Immune characteristics of children with autoimmune encephalitis and the correlation with a short-term prognosis.

BACKGROUND: Autoimmune encephalitis (AE) is a type of encephalopathy mediated by an antigenic immune response in the central nervous system. Most research related to autoimmune encephalitis (AE) is focused on early diagnosis, treatment and prognosis analysis; there has been little research conducted on the characteristics of immune function, and the relationship between immune function and prognoses of patients with autoimmune encephalitis needs to be studied further. METHODS: A total of 33 children with autoimmune encephalitis were identified through the clinic database and inpatient consults at Tianjin Children's Hospital from January 2013 to January 2021. Based on the one-year follow-up and the modified Rankin Scale (mRS) prognosis score, they were divided into a good prognosis group and a poor prognosis group. The immune function characteristics of the two groups of children with autoimmune encephalitis (AE) were compared using Spearman correlation to analyse the mRS score and immune function indicators (IgA, IgG, IgM, CD4, CD8, CD4/CD8), and binary logistic regression was used to analyse the independent risk factors of the prognoses in patients with autoimmune encephalitis (AE). RESULTS: The differences in abnormal mental disorders and limb dyskinesia, cognitive impairment, onset types, modified Rankin Scale (mRS) scores at admission, and immune function status during remission between the two groups were statistically significant (p < 0.05). CONCLUSION: There is a close correlation between modified Rankin Scale (mRS) scores and the immune function index CD4/CD8 in children with autoimmune encephalitis (AE) when they are admitted to the hospital. A young age, disturbance of consciousness, limb dyskinesia, abnormal immune function in remission and anti-NMDAR encephalitis are risk factors for poor prognoses in children with autoimmune encephalitis (AE). Clinical treatment requires more attention.

Direct and indirect effects and feedbacks of biomass burning aerosols over Mainland Southeast Asia and South China in springtime.

Southeast Asia is one of the largest biomass burning (BB) source regions in the world. In order to promote our understanding of BB aerosol characteristics and environmental impacts, this study investigated the emission, composition, evolution, radiative effects, and feedbacks of BB aerosols from Mainland Southeast Asia during 15 March to 15 April 2019 by using an online-coupled regional chemistry/aerosol-climate model RIEMS-Chem. Model results are compared against a variety of ground and vertical observations, indicating a generally good model performance for meteorology, aerosol chemical compositions, and aerosol optical properties. It is found that BB aerosols contributed significantly to regional particulate matter (PM), accounting for up to 90 % of the near-surface PM2.5, BC, and OC concentrations over the BB source regions of north Mainland Southeast Asia and for approximately 30-70 % over wide downwind areas including most areas of southwest China and portions of south China. At the top of atmosphere (TOA), BB aerosols exerted a positive all-sky radiative effect (DREBB) up to 25 W/m2 over north Vietnam and south China, a negative DREBB up to -10 W/m2 over Myanmar, western Thailand, and southwest China. Meanwhile, the indirect radiative effect (IREBB) was consistently negative, with the maximum of -10 W/m2 over downwind areas with cloud coverage, e.g., from north Vietnam to most of south China. The subregional (95-125°E and 10-30°N) and period mean DREBB and IREBB at TOA were estimated to be 0.69 W/m2 and - 0.63 W/m2, respectively, leading a total radiative effect (TREBB) of 0.06 W/m2 at TOA. The radiative effects of BB aerosols led to decreases in sensible and latent heat fluxes, near-surface temperature, PBL height, and wind speed of 6.0 Wm-2, 9.0 Wm-2, 0.26 °C, 38.7 m, and 0.1 m/s, respectively, accompanied with an increase in RH of 1.9 %, averaged over the subregion and the study period. The accumulated precipitation during the study period was apparently reduced by BB aerosols from east Thailand to south China, with the maximum reduction up to 14 cm (exceeding 40 %) over north Vietnam and south China. TREBB tended to increase mean near-surface PM2.5 and its component concentrations, with the maximum percentage increase up to 24 % over the BB source regions of north Mainland Southeast Asia, resulting from the combined effects of dynamic and chemical feedbacks. DREBB generally dominated over IREBB in the feedback-induced PM2.5 concentration changes.

Giant two-photon absorption in MXene quantum dots.

Looking for materials with compelling nonlinear optical (NLO) response is of great importance for next-generation nonlinear nanophotonics. We demonstrate an escalated two-photon absorption (TPA) in ultrasmall niobium carbide quantum dots (Nb2C QDs) that is induced by a two-even-parity states transition. The TPA response of Nb2C QDs was observed in the near-infrared band of 1064-1550 nm. Surprisingly, at 1064 nm, Nb2C QDs shows an enhanced TPA response than other wavelengths with a nonlinear absorption coefficient up to a value of 0.52 ± 0.05 cm/GW. Additionally, the nonlinear optical response of Nb2C changes to saturable absorption when the incident wavelength is between 400-800 nm wavelength. Density functional theory (DFT) validates that TPA, induced by two even-parity states transition, breaks the forbidden single-photon transition, enabling a tremendous TPA response in Nb2C QDs at 1064 nm. It offers the possibility of manipulating the NLO response of Nb2C via morphology or surface termination.

Highly Efficient Multiphoton Absorption of Zinc-AIEgen Metal-Organic Frameworks.

A series of luminescent frameworks was synthesized from the selective combination of aggregation induced emission (AIE)-linker tetra-(4-carboxylphenyl)ethylene (H4 TCPE) and Zn2+ . Complex 1 was formed by the close packing of Zn-TCPE hinge, and isostructural complexes 2-5 were constructed by the linkage of Zn-TCPE layer and pillar ligands. These complexes exhibit highly efficient multiphoton excited photoluminescence (MEPL) and concomitant third-harmonic generation (THG). The multiphoton absorption (MPA) parameters of 1 are superior to other multiphoton emission materials including the perovskite nanocrystals. The incorporation of pillar linkers slows down the charge transfer between layers of Zn-TCPE, and the aromatic core of pillar linkers has a great influence on the MPA performance of the corresponding frameworks.

DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science.

Graph neural networks (GNNs) constitute a class of deep learning methods for graph data. They have wide applications in chemistry and biology, such as molecular property prediction, reaction prediction, and drug-target interaction prediction. Despite the interest, GNN-based modeling is challenging as it requires graph data preprocessing and modeling in addition to programming and deep learning. Here, we present Deep Graph Library (DGL)-LifeSci, an open-source package for deep learning on graphs in life science. Deep Graph Library (DGL)-LifeSci is a python toolkit based on RDKit, PyTorch, and Deep Graph Library (DGL). DGL-LifeSci allows GNN-based modeling on custom datasets for molecular property prediction, reaction prediction, and molecule generation. With its command-line interfaces, users can perform modeling without any background in programming and deep learning. We test the command-line interfaces using standard benchmarks MoleculeNet, USPTO, and ZINC. Compared with previous implementations, DGL-LifeSci achieves a speed up by up to 6×. For modeling flexibility, DGL-LifeSci provides well-optimized modules for various stages of the modeling pipeline. In addition, DGL-LifeSci provides pretrained models for reproducing the test experiment results and applying models without training. The code is distributed under an Apache-2.0 License and is freely accessible at https://github.com/awslabs/dgl-lifesci.