Hanyu Xu 1,Xuedan Song 1,*,Qing Zhang 1,Chang Yu 1,Jieshan Qiu 1,2,*1 Liaoning Key Lab for Energy Materials and Chemical Engineering,State Key Laboratory of Fine Chemicals,School of Chemical Engineering,Dalian Univers...Hanyu Xu 1,Xuedan Song 1,*,Qing Zhang 1,Chang Yu 1,Jieshan Qiu 1,2,*1 Liaoning Key Lab for Energy Materials and Chemical Engineering,State Key Laboratory of Fine Chemicals,School of Chemical Engineering,Dalian University of Technology,Dalian 116024,Liaoning Province,China.展开更多
Chemical warfare agents(CWAs)remain a persistent hazard in many parts of the world,necessitating a deeper exploration of their chemical and physical characteristics and reactions under diverse conditions.Diisopropyl m...Chemical warfare agents(CWAs)remain a persistent hazard in many parts of the world,necessitating a deeper exploration of their chemical and physical characteristics and reactions under diverse conditions.Diisopropyl methylphosphonate(DIMP),a commonly used CWA surrogate,is widely studied to enhance our understanding of CWA behavior.The prevailing thermal decomposition model for DIMP,developed approximately 25 years ago,is based on data collected in nitrogen atmospheres at temperatures ranging from 700 K to 800 K.Despite its limitations,this model continues to serve as a foundation for research across various thermal and reactive environments,including combustion studies.Our recent experiments have extended the scope of decomposition analysis by examining DIMP in both nitrogen and zero air across a lower temperature range of 175??C to 250??C.Infrared spectroscopy results under nitrogen align well with the established model;however,we observed that catalytic effects,stemming from decomposition byproducts and interactions with stainless steel surfaces,alter the reaction kinetics.In zero air environments,we observed a novel infrared absorption band.Spectral fitting suggests this band may represent a combination of propanal and acetone,while GCMS analysis points to vinyl formate and acetone as possible constituents.Although the precise identity of these new products remains unresolved,our findings clearly indicate that the existing decomposition model cannot be reliably extended to lower temperatures or non-nitrogen environments without further revisions.展开更多
Conventional error cancellation approaches separate molecules into smaller fragments and sum the errors of all fragments to counteract the overall computational error of the parent molecules.However,these approaches m...Conventional error cancellation approaches separate molecules into smaller fragments and sum the errors of all fragments to counteract the overall computational error of the parent molecules.However,these approaches may be ineffective for systems with strong localized chemical effects,as fragmenting specific substructures into simpler chemical bonds can introduce additional errors instead of mitigating them.To address this issue,we propose the Substructure-Preserved Connection-Based Hierarchy(SCBH),a method that automatically identifies and freezes substructures with significant local chemical effects prior to molecular fragmentation.The SCBH is validated by the gas-phase enthalpy of formation calculation of CHNO molecules.Therein,based on the atomization scheme,the reference and test values are derived at the levels of Gaussian-4(G4)and M062X/6-31+G(2df,p),respectively.Compared to commonly used approaches,SCBH reduces the average computational error by half and requires only15%of the computational cost of G4 to achieve comparable accuracy.Since different types of local effect structures have differentiated influences on gas-phase enthalpy of formation,substituents with strong electronic effects should be retained preferentially.SCBH can be readily extended to diverse classes of organic compounds.Its workflow and source code allow flexible customization of molecular moieties,including azide,carboxyl,trinitromethyl,phenyl,and others.This strategy facilitates accurate,rapid,and automated computations and corrections,making it well-suited for high-throughput molecular screening and dataset construction for gas-phase enthalpy of formation.展开更多
Lithium metal batteries(LMBs)have been regarded as one of the most promising alternatives in the post-lithium battery era due to their high energy density,which meets the needs of light-weight electronic devices and l...Lithium metal batteries(LMBs)have been regarded as one of the most promising alternatives in the post-lithium battery era due to their high energy density,which meets the needs of light-weight electronic devices and long-range electric vehicles.However,technical barriers such as dendrite growth and poor Li plating/stripping reversibility severely hinder the practical application of LMBs.However,lithium nitrate(LiNO_(3))is found to be able to stabilize the Li/electrolyte interface and has been used to address the above challenges.To date,considerable research efforts have been devoted toward understanding the roles of LiNO_(3) in regulating the surface properties of Li anodes and toward the development of many effective strategies.These research efforts are partially mentioned in some articles on LMBs and yet have not been reviewed systematically.To fill this gap,we discuss the recent advances in fundamental and technological research on LiNO_(3) and its derivatives for improving the performances of LMBs,particularly for Li-sulfur(S),Li-oxygen(O),and Li-Li-containing transition-metal oxide(LTMO)batteries,as well as LiNO_(3)-containing recipes for precursors in battery materials and interphase fabrication.This review pays attention to the effects of LiNO_(3) in lithium-based batteries,aiming to provide scientific guidance for the optimization of electrode/electrolyte interfaces and enrich the design of advanced LMBs.展开更多
Chemical exchange saturation transfer magnetic resonance imaging is an advanced imaging technique that enables the detection of compounds at low concentrations with high sensitivity and spatial resolution and has been...Chemical exchange saturation transfer magnetic resonance imaging is an advanced imaging technique that enables the detection of compounds at low concentrations with high sensitivity and spatial resolution and has been extensively studied for diagnosing malignancy and stroke.In recent years,the emerging exploration of chemical exchange saturation transfer magnetic resonance imaging for detecting pathological changes in neurodegenerative diseases has opened up new possibilities for early detection and repetitive scans without ionizing radiation.This review serves as an overview of chemical exchange saturation transfer magnetic resonance imaging with detailed information on contrast mechanisms and processing methods and summarizes recent developments in both clinical and preclinical studies of chemical exchange saturation transfer magnetic resonance imaging for Alzheimer’s disease,Parkinson’s disease,multiple sclerosis,and Huntington’s disease.A comprehensive literature search was conducted using databases such as PubMed and Google Scholar,focusing on peer-reviewed articles from the past 15 years relevant to clinical and preclinical applications.The findings suggest that chemical exchange saturation transfer magnetic resonance imaging has the potential to detect molecular changes and altered metabolism,which may aid in early diagnosis and assessment of the severity of neurodegenerative diseases.Although promising results have been observed in selected clinical and preclinical trials,further validations are needed to evaluate their clinical value.When combined with other imaging modalities and advanced analytical methods,chemical exchange saturation transfer magnetic resonance imaging shows potential as an in vivo biomarker,enhancing the understanding of neuropathological mechanisms in neurodegenerative diseases.展开更多
The continuous consumption of fossil fuels causes two important impediments including emission of large concentrations of CO2 resulting in global warming and alarming utilization of energy assets.The conversion of gre...The continuous consumption of fossil fuels causes two important impediments including emission of large concentrations of CO2 resulting in global warming and alarming utilization of energy assets.The conversion of greenhouse gas CO2 into solar fuels can be an expedient accomplishment for the solution of both problems,all together.CO2 reutilization into valuable fuels and chemicals is a great challenge of the current century.Owing to limitations in traditional approaches,there have been developed many novel technologies such as photochemical,biochemical,electrochemical,plasma-chemical and solar thermochemical.They are currently being used for CO2 capture,sequestration,and utilization to transform CO2 into valuable products such as syngas,methane,methanol,formic acid,as well as fossil fuel consumption reduction.This review summarizes different traditional and novel thermal technologies used in CO2 conversion with detailed information about their working principle,types,currently adopted methods,developments,conversion rates,products formed,catalysts and operating conditions.Moreover,a comparison of these novel technologies in terms of distinctive key features such as conversion rate,yield,use of earth metals,renewable energy,investment,and operating cost has been provided in order to have a useful review for future research direction.展开更多
In fulfillment of the national science-and-technology development agenda, the Department of Chemical Sciences of the National Natural Science Foundation of China (NSFC) convened the Strategic Symposium on the Fifteent...In fulfillment of the national science-and-technology development agenda, the Department of Chemical Sciences of the National Natural Science Foundation of China (NSFC) convened the Strategic Symposium on the Fifteenth FiveYear (20262030) Development Plan for Electrochemistry held in Xiamen on 29 August, 2025-the culminating year of the Fourteenth Five-Year (2021-2025) Development Plan. More than forty leading experts in the field of electrochemistry participated with spanning nine thematic fronts: Interfacial Electrocatalysis, Interfacial Electrochemistry for Energy Storage, Bioelectrochemistry, Electrochemistry of Hydrogen Energy, Electrochemical Micro-/Nano-Manufacturing, Operando Electrochemical Characterization, Electro-Thermal Coupling Catalysis, Theoretical and Computational Electrochemistry,and Electrochemical Synthesis. The forum assembled China's foremost electrochemical expertise to blueprint high-quality disciplinary growth for the coming five-year period, thereby serving overarching national strategic needs and sharpening the international competitiveness of Chinese electrochemistry.This paper is presented to highlight the strategic needs and priority areas for the next five years (2026-2030) based on this symposium. The development status of basic research and applied basic research in China's electrochemistry field is systematically reviewed. The in-depth analyses of the existing problems and key challenges in the research and development of electrochemistry related fields are outlined, and the frontier research areas and development trends in the next 5-10 years by integrating national major strategic needs are discussed, which will further promote the academic community to reach a clearer consensus. The proposed strategic roadmap is intended to accelerate a sharpened community consensus, propel the discipline toward high-quality advancement, and furnish a critical reference for building China into a world-leading science and technology power.展开更多
The International Maritime Organization(IMO)aims to reduce shipping greenhouse gas emissions by 70%by 2050,positioning onboard carbon capture(OCC)systems as essential tools,with chemical absorption being particularly ...The International Maritime Organization(IMO)aims to reduce shipping greenhouse gas emissions by 70%by 2050,positioning onboard carbon capture(OCC)systems as essential tools,with chemical absorption being particularly favorable due to its retrofit viability.This review analyzes advancements in chemical absorption technologies specific to shipborne applications,focusing on absorbent development,absorption tower optimization,and system integration.This article begins with an overview of OCC principles and advantages,followed by a discussion of technological progress,including feasibility studies and project outcomes.It explores various chemical absorbents,assessing performance,degradation,and emissions.The structural configurations of absorption towers and their modeling techniques are examined,alongside challenges such as limited vessel space,energy constraints,and gas-liquid distribution inefficiencies.Future directions emphasize the need for innovative absorbent designs,advanced simulation for tower optimization,and enhanced integration with ship energy systems,including renewable energy and waste heat recovery.The potential for intelligent technologies to enable real-time monitoring and automated management of carbon capture systems is highlighted.Finally,further investigations into fundamental interfaces and reaction kinetics are essential for advancing shipborne carbon capture technologies,providing a crucial reference for researchers and practitioners in the field.展开更多
Developing chemically complex intermetallic alloys(CCIMAs)is considered an effective strategy for overcoming the serious brittleness of conventional intermetallic alloys,especially under a high stress level.However,mo...Developing chemically complex intermetallic alloys(CCIMAs)is considered an effective strategy for overcoming the serious brittleness of conventional intermetallic alloys,especially under a high stress level.However,most CCIMAs still struggle to achieve yield strengths exceeding gigapascals,limiting their use as reliable structural materials in many engineering fields.展开更多
Agrochemicals,especially plant growth regulators(PGRs),are extensively used to modulate endogenous phytohormone signals in small quantities,significantly infiuencing plant growth and development.Plant hormones typical...Agrochemicals,especially plant growth regulators(PGRs),are extensively used to modulate endogenous phytohormone signals in small quantities,significantly infiuencing plant growth and development.Plant hormones typically exhibit diverse chemical structures,with common examples including indole rings,terpenoid frameworks,adenine motifs,cyclic lactones,cyclopentanones,and steroidal compounds,which are extensively employed in pesticides.This article explores the interactions and biological activities of small molecules on proteins,enzymes,and other reactive sites involved in the biosynthesis,metabolism,transport,and signal transduction pathways of various plant hormones.Additionally,it analyzes the structure-activity relationships(SARs)of pesticides incorporating these structural motifs to elucidate the relationship between active fragments,pharmacophores,and targets,highlighting the characteristics of potent small molecules and their derivatives.This comprehensive review aims to provide novel perspectives for the development and design of pesticides,offering valuable insights for researchers in the field.展开更多
A thermodynamics-based unsaturated hydro-mechanical-chemical(HMC)coupling model is developed to analyze the coupled response and stability of boreholes in chemically active gas formations.The newly coupled constitutiv...A thermodynamics-based unsaturated hydro-mechanical-chemical(HMC)coupling model is developed to analyze the coupled response and stability of boreholes in chemically active gas formations.The newly coupled constitutive relations are formulated by incorporating the chemical effect into the solid-gasliquid unsaturated framework to account for the interactions between rock deformation,gas-liquid two-phase flow,and chemical potential difference.Compared with previous models,the present model shows significant prediction differences in field variables and wellbore stability evolution.The maximum absolute difference of pore pressure,effective radial stress,effective tangential stress,and collapse pressure can reach 8.98 MPa,7.64 MPa,7.29 MPa,7.65 MPa,respectively.It is more conservative to select a long-term wellbore collapse pressure rather than a short-term one to guide drilling operations.The two-phase flow behavior,jointly controlled by wellbore pressure,capillary pressure,and chemical osmosis effect,provides a more realistic observation of the mud intrusion process.Compared with low salinity muds,high salinity muds can effectively impede the mud intrusion into the formation,which is more conducive to preventing wellbore collapse,but at the same time increases the risk of wellbore fracture.Sensitivity analysis shows that solute diffusion and reflection coefficients affect early wellbore stability through pore pressure and solute transport,while the chemical swelling coefficient has a long-term effect through chemically induced deformation.The results can provide theoretical guidance for quantitative optimization of mud parameters and prevention of wellbore instability when drilling in chemically active gas formations.展开更多
About us:The College of Chemistry and Materials Engineering(CME)in Wenzhou University(Zhejiang Province,China)is looking for postdoctoral candidates(up to 25)specialized in Chemistry,Chemical Engineering and Materials...About us:The College of Chemistry and Materials Engineering(CME)in Wenzhou University(Zhejiang Province,China)is looking for postdoctoral candidates(up to 25)specialized in Chemistry,Chemical Engineering and Materials Science.The college has its Chemistry program ranking ESI Top 6%o worldwide,and Materials Science program ranking 589th in the world since2023.The college has led publications appearing in journals such as Nat.Catal.,Nat.Commun.,Sci.Adv.,J.Am.Chem.Soc.,Angew.Chem.展开更多
In this article the affiliation of Jin-Ke Shen,Nai-Teng Wu,Li-Yuan Wang,Gang Jiang,Jin Li,Gui-Long Liu,Xian-Ming Liu were incorrectly given as:State Key Laboratory of Chemistry and Utilization of Carbon Based Energy R...In this article the affiliation of Jin-Ke Shen,Nai-Teng Wu,Li-Yuan Wang,Gang Jiang,Jin Li,Gui-Long Liu,Xian-Ming Liu were incorrectly given as:State Key Laboratory of Chemistry and Utilization of Carbon Based Energy Resources,School of Chemical Engineering and Technology,Xinjiang University,Urumqi 830046,China.展开更多
Geochemical reactions play a vital role in determining the efficiency of carbon capture,utilization,and storage combined with enhanced oil recovery(CCUS-EOR),particularly through their influence on reservoir propertie...Geochemical reactions play a vital role in determining the efficiency of carbon capture,utilization,and storage combined with enhanced oil recovery(CCUS-EOR),particularly through their influence on reservoir properties.To deepen the understanding of these mechanisms,this review investigates the interactions among injected CO_(2),formation fluids,and rock minerals and evaluates their implications for CCUS-EOR performance.The main results are summarized as follows.First,temperature,pressure,pH,and fluid composition are identified as key factors influencing mineral dissolution and precipitation,which in turn affect porosity,permeability,and CO_(2) storage.Second,carbonate minerals,such as calcite and dolomite,show high reactivity under lower temperature conditions,enhancing dissolution and permeability,while silicate minerals,including illite,kaolinite,quartz,and K-feldspar,are comparatively inert.Third,the formation of carbonic acid during CO_(2) injection promotes dissolution,whereas secondary precipitation,especially of clay minerals,can reduce pore connectivity and limit flow paths.Fourth,mineral transformation and salt precipitation can further modify reservoir characteristics,influencing both oil recovery and long-term CO_(2) trapping.Fifth,advanced experimental tools,such as Computed Tomography(CT)and Nuclear Magnetic Resonance(NMR)imaging,combined with geochemical modeling and reservoir simulation,are essential to predict petrophysical changes across scales.This review provides a theoretical foundation for integrating geochemical processes into CCUS-EOR design,offering technical support for field application and guiding sustainable CO_(2) management in oil reservoirs.展开更多
The endocrine-disrupting chemicals(EDCs)and antibiotics are causing negative effects on human beings and animals by disrupting the endocrine system and spreading antimicrobial resistance.The current need is to eradica...The endocrine-disrupting chemicals(EDCs)and antibiotics are causing negative effects on human beings and animals by disrupting the endocrine system and spreading antimicrobial resistance.The current need is to eradicate pharmaceutical waste from water bodies using advanced catalytic systems with high efficiency.Novel ternary carbon quantum dots(CQDs)decorated Z-Scheme WS_(2)-PANI nanocomposite was prepared by a green synthesis assisted in-situ polymerization for the photodegradation and detection of Estradiol(EST)and Nitrofurantoin(NFT).HRTEM micrographs revealed the formation of CQDs with a mean size of 4nm anchored on the surface of WS_(2)/PANI(width:PANI~20-30nm).The ternary nanocomposite showed excellent photocatalytic activity,degraded NFT(95.7%in 60min),and EST(96.6%in 60min).The rate kinetics study confirms the reaction followed pseudo first-order model.This heterostructure exhibited enhanced performances by modulating the energy level configuration,enhancing the absorption of visible light(2.4eV),and significantly improving the charge separation,three times higher than pristine WS_(2).These are highly favorable for increasing the generation of photoinduced charges and enhancing the overall performance of the catalyst.Further,the electrochemical sensor was prepared using CQDs@WS_(2)/PANI nanocomposite on a paper-based electrode.The CQDs@WS_(2)/PANI exhibit a linear response of 0.1-100nM,with a limit of detection of 13nM.This synergistic interfacial interaction resulted in the significantly improved electrochemical performance of the modified electrode.The proposed Z-scheme was justified by electron paramagnetic resonance(EPR)and scavenger experiment.An intermediate degradation pathway was also proposed.The synthesized materials were characterized using FESEM,HRTEM,XRD,FTIR,XPS,UV-visible spectroscopy,PL,and TRPL.Therefore,this study provides a direct approach to fabricate a heterojunction that combines two-dimensional,one dimensional,and zero-dimensional properties,enabling control over the energy level configuration and subsequent improvements in photocatalytic and electrocatalytic efficiency.展开更多
Aqueous zinc ion batteries(ZIBs)feature high theoretical capacity,low cost,and high safety,but they suffer from moderate reversibility arising from electrolyte decomposition,Zn corrosion/passivation,and dendrite growt...Aqueous zinc ion batteries(ZIBs)feature high theoretical capacity,low cost,and high safety,but they suffer from moderate reversibility arising from electrolyte decomposition,Zn corrosion/passivation,and dendrite growth.To address this issue,an effective strategy is to construct a functional solid electrolyte interface(SEI)in situ.However,this is substantially challenging owing to the severe hydrogen evolution reaction(HER)and a lack of substances that can be decomposed to form SEI in the aqueous electrolytes.Herein,we propose the fabrication of a stable SEI in situ via a synergistic electrochemical reductionchemical precipitation approach.By chemically capturing the hydroxide ions(OH-)from HER,fatty acid methyl ester ethoxylate(FMEE),as an aqueous electrolyte additive,undergoes ester group hydrolysis following by a combination with Zn^(2+)to form insoluble fatty acid-zinc,enabling intelligent growth of a SEI on the Zn anode surface.As a result,the enhanced Zn anode exhibits a prolonged cycling life of up to 2700 h at 1 m A/cm^(2)and 1 m Ah/cm^(2).The Zn-V_(2)O_(5)full cell with the designed electrolyte demonstrates excellent rate capability and significantly improved cycling stability.This study presents a simple and practical strategy for in-situ formation of SEI in aqueous electrolytes,advancing the development of high-performance aqueous batteries.展开更多
Parkinson’s disease is a common neurodegenerative disease with movement disorders associated with the intracytoplasmic deposition of aggregate proteins such asα-synuclein in neurons.As one of the major intracellular...Parkinson’s disease is a common neurodegenerative disease with movement disorders associated with the intracytoplasmic deposition of aggregate proteins such asα-synuclein in neurons.As one of the major intracellular degradation pathways,the autophagy-lysosome pathway plays an important role in eliminating these proteins.Accumulating evidence has shown that upregulation of the autophagy-lysosome pathway may contribute to the clearance ofα-synuclein aggregates and protect against degeneration of dopaminergic neurons in Parkinson’s disease.Moreover,multiple genes associated with the pathogenesis of Parkinson’s disease are intimately linked to alterations in the autophagy-lysosome pathway.Thus,this pathway appears to be a promising therapeutic target for treatment of Parkinson’s disease.In this review,we briefly introduce the machinery of autophagy.Then,we provide a description of the effects of Parkinson’s disease–related genes on the autophagy-lysosome pathway.Finally,we highlight the potential chemical and genetic therapeutic strategies targeting the autophagy–lysosome pathway and their applications in Parkinson’s disease.展开更多
Oxygen release and electrolyte decomposition under high voltage endlessly exacerbate interfacial ramifications and structu ral degradation of high energy-density Li-rich layered oxide(LLO),leading to voltage and capac...Oxygen release and electrolyte decomposition under high voltage endlessly exacerbate interfacial ramifications and structu ral degradation of high energy-density Li-rich layered oxide(LLO),leading to voltage and capacity fading.Herein,the dual-strategy of Cr,B complex coating and local gradient doping is simultaneously achieved on LLO surface by a one-step wet chemical reaction at room temperature.Density functional theory(DFT)calculations prove that stable B-O and Cr-O bonds through the local gradient doping can significantly reduce the high-energy O 2p states of interfacial lattice O,which is also effective for the near-surface lattice O,thus greatly stabilizing the LLO surface,Besides,differential electrochemical mass spectrometry(DEMS)indicates that the Cr_(x)B complex coating can adequately inhibit oxygen release and prevents the migration or dissolution of transition metal ions,including allowing speedy Li^(+)migration,The voltage and capacity fading of the modified cathode(LLO-C_(r)B)are adequately suppressed,which are benefited from the uniformly dense cathode electrolyte interface(CEI)composed of balanced organic/inorganic composition.Therefore,the specific capacity of LLO-CrB after 200 cycles at 1C is 209.3 mA h g^(-1)(with a retention rate of 95.1%).This dual-strategy through a one-step wet chemical reaction is expected to be applied in the design and development of other anionic redox cathode materials.展开更多
This study examines the evolving use of synthetic chemicals in intensive agriculture over the past decade.It highlights the negative impacts of chemical inputs on soil health and ecosystem integrity and recommends kno...This study examines the evolving use of synthetic chemicals in intensive agriculture over the past decade.It highlights the negative impacts of chemical inputs on soil health and ecosystem integrity and recommends knowledge-sharing platforms,soil protection laws,and collaborative efforts between regulatory agencies and agricultural experts.The study emphasizes the need for a balanced approach that includes natural methods alongside synthetic chemicals,particularly herbicides.Ten years ago,farmers primarily used urea,DAP,and potassium for nutrients.However,increased awareness,market forces,and government subsidies have led to a significant rise in herbicide use as a cost-effective weed management strategy.Over the past decade,synthetic fertilizer use for cotton cultivation has increased by 80%,leading to deteriorating soil quality.Paddy cultivation has decreased by 23%,while cotton cultivation has increased by 20.4%due to higher economic incentives.Currently,89.1%of farmers use herbicides,compared to 97.2%who did not a decade ago.Insecticide use has also surged,with 97.8%of farmers applying 1.5 liters or more per acre.The excessive use of chemicals threatens soil fertility and disrupts the ecosystem’s balance.This article explores the reasons behind the adoption of chemical-intensive farming practices and offers insights into farmers’decision-making processes.The careful use of synthetic chemicals is essential to safeguard soil health and maintain ecological balance.展开更多
Recently,diffusion models have emerged as a promising paradigm for molecular design and optimization.However,most diffusion-based molecular generative models focus on modeling 2D graphs or 3D geom-etries,with limited ...Recently,diffusion models have emerged as a promising paradigm for molecular design and optimization.However,most diffusion-based molecular generative models focus on modeling 2D graphs or 3D geom-etries,with limited research on molecular sequence diffusion models.The International Union of Pure and Applied Chemistry(IUPAC)names are more akin to chemical natural language than the simplified molecular input line entry system(SMILES)for organic compounds.In this work,we apply an IUPAC-guided conditional diffusion model to facilitate molecular editing from chemical natural language to chemical language(SMILES)and explore whether the pre-trained generative performance of diffusion models can be transferred to chemical natural language.We propose DiffIUPAC,a controllable molecular editing diffusion model that converts IUPAC names to SMILES strings.Evaluation results demonstrate that our model out-performs existing methods and successfully captures the semantic rules of both chemical languages.Chemical space and scaffold analysis show that the model can generate similar compounds with diverse scaffolds within the specified constraints.Additionally,to illustrate the model’s applicability in drug design,we conducted case studies in functional group editing,analogue design and linker design.展开更多
文摘Hanyu Xu 1,Xuedan Song 1,*,Qing Zhang 1,Chang Yu 1,Jieshan Qiu 1,2,*1 Liaoning Key Lab for Energy Materials and Chemical Engineering,State Key Laboratory of Fine Chemicals,School of Chemical Engineering,Dalian University of Technology,Dalian 116024,Liaoning Province,China.
基金sponsored by the Department of Defense,Defense Threat Reduction Agency under the Materials Science in Extreme Environments University Research Alliance,HDTRA1-20-2-0001。
文摘Chemical warfare agents(CWAs)remain a persistent hazard in many parts of the world,necessitating a deeper exploration of their chemical and physical characteristics and reactions under diverse conditions.Diisopropyl methylphosphonate(DIMP),a commonly used CWA surrogate,is widely studied to enhance our understanding of CWA behavior.The prevailing thermal decomposition model for DIMP,developed approximately 25 years ago,is based on data collected in nitrogen atmospheres at temperatures ranging from 700 K to 800 K.Despite its limitations,this model continues to serve as a foundation for research across various thermal and reactive environments,including combustion studies.Our recent experiments have extended the scope of decomposition analysis by examining DIMP in both nitrogen and zero air across a lower temperature range of 175??C to 250??C.Infrared spectroscopy results under nitrogen align well with the established model;however,we observed that catalytic effects,stemming from decomposition byproducts and interactions with stainless steel surfaces,alter the reaction kinetics.In zero air environments,we observed a novel infrared absorption band.Spectral fitting suggests this band may represent a combination of propanal and acetone,while GCMS analysis points to vinyl formate and acetone as possible constituents.Although the precise identity of these new products remains unresolved,our findings clearly indicate that the existing decomposition model cannot be reliably extended to lower temperatures or non-nitrogen environments without further revisions.
基金the support of the National Natural Science Foundation of China(22575230)。
文摘Conventional error cancellation approaches separate molecules into smaller fragments and sum the errors of all fragments to counteract the overall computational error of the parent molecules.However,these approaches may be ineffective for systems with strong localized chemical effects,as fragmenting specific substructures into simpler chemical bonds can introduce additional errors instead of mitigating them.To address this issue,we propose the Substructure-Preserved Connection-Based Hierarchy(SCBH),a method that automatically identifies and freezes substructures with significant local chemical effects prior to molecular fragmentation.The SCBH is validated by the gas-phase enthalpy of formation calculation of CHNO molecules.Therein,based on the atomization scheme,the reference and test values are derived at the levels of Gaussian-4(G4)and M062X/6-31+G(2df,p),respectively.Compared to commonly used approaches,SCBH reduces the average computational error by half and requires only15%of the computational cost of G4 to achieve comparable accuracy.Since different types of local effect structures have differentiated influences on gas-phase enthalpy of formation,substituents with strong electronic effects should be retained preferentially.SCBH can be readily extended to diverse classes of organic compounds.Its workflow and source code allow flexible customization of molecular moieties,including azide,carboxyl,trinitromethyl,phenyl,and others.This strategy facilitates accurate,rapid,and automated computations and corrections,making it well-suited for high-throughput molecular screening and dataset construction for gas-phase enthalpy of formation.
基金supported by the Yunnan Fundamental Research Projects(Grant Nos.202401AU070163 and 202501AT070298)the Yunnan Engineering Research Center Innovation Ability Construction and Enhancement Projects(Grant No.2023-XMDJ-00617107)+5 种基金the University Service Key Industry Project of Yunnan Province(Grant No.FWCY-ZD2024005)the Expert Workstation Support Project of Yunnan Province(Grant No.202405AF140069)the Scientific Research Foundation of Kunming University of Science and Technology(Grant No.20220122)the Analysis and Test Foundation of Kunming University of Science and Technology(Grant No.2023T20220122)the Natural Science Foundation of Inner Mongolia Autonomous Region of China(Grant No.2025QN02057)the Ordos City Strategic Pioneering Science and Technology Special Program for New Energy(Grant No.DC2400003365).
文摘Lithium metal batteries(LMBs)have been regarded as one of the most promising alternatives in the post-lithium battery era due to their high energy density,which meets the needs of light-weight electronic devices and long-range electric vehicles.However,technical barriers such as dendrite growth and poor Li plating/stripping reversibility severely hinder the practical application of LMBs.However,lithium nitrate(LiNO_(3))is found to be able to stabilize the Li/electrolyte interface and has been used to address the above challenges.To date,considerable research efforts have been devoted toward understanding the roles of LiNO_(3) in regulating the surface properties of Li anodes and toward the development of many effective strategies.These research efforts are partially mentioned in some articles on LMBs and yet have not been reviewed systematically.To fill this gap,we discuss the recent advances in fundamental and technological research on LiNO_(3) and its derivatives for improving the performances of LMBs,particularly for Li-sulfur(S),Li-oxygen(O),and Li-Li-containing transition-metal oxide(LTMO)batteries,as well as LiNO_(3)-containing recipes for precursors in battery materials and interphase fabrication.This review pays attention to the effects of LiNO_(3) in lithium-based batteries,aiming to provide scientific guidance for the optimization of electrode/electrolyte interfaces and enrich the design of advanced LMBs.
基金supported by The University of Hong Kong,China(109000487,109001694,204610401,and 204610519)National Natural Science Foundation of China(82402225)(to JH).
文摘Chemical exchange saturation transfer magnetic resonance imaging is an advanced imaging technique that enables the detection of compounds at low concentrations with high sensitivity and spatial resolution and has been extensively studied for diagnosing malignancy and stroke.In recent years,the emerging exploration of chemical exchange saturation transfer magnetic resonance imaging for detecting pathological changes in neurodegenerative diseases has opened up new possibilities for early detection and repetitive scans without ionizing radiation.This review serves as an overview of chemical exchange saturation transfer magnetic resonance imaging with detailed information on contrast mechanisms and processing methods and summarizes recent developments in both clinical and preclinical studies of chemical exchange saturation transfer magnetic resonance imaging for Alzheimer’s disease,Parkinson’s disease,multiple sclerosis,and Huntington’s disease.A comprehensive literature search was conducted using databases such as PubMed and Google Scholar,focusing on peer-reviewed articles from the past 15 years relevant to clinical and preclinical applications.The findings suggest that chemical exchange saturation transfer magnetic resonance imaging has the potential to detect molecular changes and altered metabolism,which may aid in early diagnosis and assessment of the severity of neurodegenerative diseases.Although promising results have been observed in selected clinical and preclinical trials,further validations are needed to evaluate their clinical value.When combined with other imaging modalities and advanced analytical methods,chemical exchange saturation transfer magnetic resonance imaging shows potential as an in vivo biomarker,enhancing the understanding of neuropathological mechanisms in neurodegenerative diseases.
基金supported by the National Natural Science Foundation of China(5152260151950410590)+1 种基金China Postdoctoral Science Foundation Fund(2019M651284)Fundamental Research Funds for the Central Universities(HIT.NSRIF.2020054)。
文摘The continuous consumption of fossil fuels causes two important impediments including emission of large concentrations of CO2 resulting in global warming and alarming utilization of energy assets.The conversion of greenhouse gas CO2 into solar fuels can be an expedient accomplishment for the solution of both problems,all together.CO2 reutilization into valuable fuels and chemicals is a great challenge of the current century.Owing to limitations in traditional approaches,there have been developed many novel technologies such as photochemical,biochemical,electrochemical,plasma-chemical and solar thermochemical.They are currently being used for CO2 capture,sequestration,and utilization to transform CO2 into valuable products such as syngas,methane,methanol,formic acid,as well as fossil fuel consumption reduction.This review summarizes different traditional and novel thermal technologies used in CO2 conversion with detailed information about their working principle,types,currently adopted methods,developments,conversion rates,products formed,catalysts and operating conditions.Moreover,a comparison of these novel technologies in terms of distinctive key features such as conversion rate,yield,use of earth metals,renewable energy,investment,and operating cost has been provided in order to have a useful review for future research direction.
文摘In fulfillment of the national science-and-technology development agenda, the Department of Chemical Sciences of the National Natural Science Foundation of China (NSFC) convened the Strategic Symposium on the Fifteenth FiveYear (20262030) Development Plan for Electrochemistry held in Xiamen on 29 August, 2025-the culminating year of the Fourteenth Five-Year (2021-2025) Development Plan. More than forty leading experts in the field of electrochemistry participated with spanning nine thematic fronts: Interfacial Electrocatalysis, Interfacial Electrochemistry for Energy Storage, Bioelectrochemistry, Electrochemistry of Hydrogen Energy, Electrochemical Micro-/Nano-Manufacturing, Operando Electrochemical Characterization, Electro-Thermal Coupling Catalysis, Theoretical and Computational Electrochemistry,and Electrochemical Synthesis. The forum assembled China's foremost electrochemical expertise to blueprint high-quality disciplinary growth for the coming five-year period, thereby serving overarching national strategic needs and sharpening the international competitiveness of Chinese electrochemistry.This paper is presented to highlight the strategic needs and priority areas for the next five years (2026-2030) based on this symposium. The development status of basic research and applied basic research in China's electrochemistry field is systematically reviewed. The in-depth analyses of the existing problems and key challenges in the research and development of electrochemistry related fields are outlined, and the frontier research areas and development trends in the next 5-10 years by integrating national major strategic needs are discussed, which will further promote the academic community to reach a clearer consensus. The proposed strategic roadmap is intended to accelerate a sharpened community consensus, propel the discipline toward high-quality advancement, and furnish a critical reference for building China into a world-leading science and technology power.
基金supported by the National Natural Science Foundation of China(51876118)。
文摘The International Maritime Organization(IMO)aims to reduce shipping greenhouse gas emissions by 70%by 2050,positioning onboard carbon capture(OCC)systems as essential tools,with chemical absorption being particularly favorable due to its retrofit viability.This review analyzes advancements in chemical absorption technologies specific to shipborne applications,focusing on absorbent development,absorption tower optimization,and system integration.This article begins with an overview of OCC principles and advantages,followed by a discussion of technological progress,including feasibility studies and project outcomes.It explores various chemical absorbents,assessing performance,degradation,and emissions.The structural configurations of absorption towers and their modeling techniques are examined,alongside challenges such as limited vessel space,energy constraints,and gas-liquid distribution inefficiencies.Future directions emphasize the need for innovative absorbent designs,advanced simulation for tower optimization,and enhanced integration with ship energy systems,including renewable energy and waste heat recovery.The potential for intelligent technologies to enable real-time monitoring and automated management of carbon capture systems is highlighted.Finally,further investigations into fundamental interfaces and reaction kinetics are essential for advancing shipborne carbon capture technologies,providing a crucial reference for researchers and practitioners in the field.
基金financially supported by the National Natural Science Foundation of China(Nos.52222112,52101151 and 52101135)Hong Kong Research Grant Council(RGC)(No.C1020-21G)+1 种基金Shenzhen Science and Technology Program(No.RCBS20210609103202012)APT research was conducted at the Inter-University 3D APT Unit of City University of Hong Kong(CityU),which is supported by the CityU grant 9360161
文摘Developing chemically complex intermetallic alloys(CCIMAs)is considered an effective strategy for overcoming the serious brittleness of conventional intermetallic alloys,especially under a high stress level.However,most CCIMAs still struggle to achieve yield strengths exceeding gigapascals,limiting their use as reliable structural materials in many engineering fields.
基金The financial support from the National Key Research and Development Program of China(No.2023YFD1700600)。
文摘Agrochemicals,especially plant growth regulators(PGRs),are extensively used to modulate endogenous phytohormone signals in small quantities,significantly infiuencing plant growth and development.Plant hormones typically exhibit diverse chemical structures,with common examples including indole rings,terpenoid frameworks,adenine motifs,cyclic lactones,cyclopentanones,and steroidal compounds,which are extensively employed in pesticides.This article explores the interactions and biological activities of small molecules on proteins,enzymes,and other reactive sites involved in the biosynthesis,metabolism,transport,and signal transduction pathways of various plant hormones.Additionally,it analyzes the structure-activity relationships(SARs)of pesticides incorporating these structural motifs to elucidate the relationship between active fragments,pharmacophores,and targets,highlighting the characteristics of potent small molecules and their derivatives.This comprehensive review aims to provide novel perspectives for the development and design of pesticides,offering valuable insights for researchers in the field.
基金supported by the National Natural Science Foundation of China(Grant No.52474010)the Natural Science Foundation of Sichuan Province(Grant No.2024NSFSC0023)the Sichuan Science and Technology Program(Grant No.2020JDJQ0055).
文摘A thermodynamics-based unsaturated hydro-mechanical-chemical(HMC)coupling model is developed to analyze the coupled response and stability of boreholes in chemically active gas formations.The newly coupled constitutive relations are formulated by incorporating the chemical effect into the solid-gasliquid unsaturated framework to account for the interactions between rock deformation,gas-liquid two-phase flow,and chemical potential difference.Compared with previous models,the present model shows significant prediction differences in field variables and wellbore stability evolution.The maximum absolute difference of pore pressure,effective radial stress,effective tangential stress,and collapse pressure can reach 8.98 MPa,7.64 MPa,7.29 MPa,7.65 MPa,respectively.It is more conservative to select a long-term wellbore collapse pressure rather than a short-term one to guide drilling operations.The two-phase flow behavior,jointly controlled by wellbore pressure,capillary pressure,and chemical osmosis effect,provides a more realistic observation of the mud intrusion process.Compared with low salinity muds,high salinity muds can effectively impede the mud intrusion into the formation,which is more conducive to preventing wellbore collapse,but at the same time increases the risk of wellbore fracture.Sensitivity analysis shows that solute diffusion and reflection coefficients affect early wellbore stability through pore pressure and solute transport,while the chemical swelling coefficient has a long-term effect through chemically induced deformation.The results can provide theoretical guidance for quantitative optimization of mud parameters and prevention of wellbore instability when drilling in chemically active gas formations.
文摘About us:The College of Chemistry and Materials Engineering(CME)in Wenzhou University(Zhejiang Province,China)is looking for postdoctoral candidates(up to 25)specialized in Chemistry,Chemical Engineering and Materials Science.The college has its Chemistry program ranking ESI Top 6%o worldwide,and Materials Science program ranking 589th in the world since2023.The college has led publications appearing in journals such as Nat.Catal.,Nat.Commun.,Sci.Adv.,J.Am.Chem.Soc.,Angew.Chem.
文摘In this article the affiliation of Jin-Ke Shen,Nai-Teng Wu,Li-Yuan Wang,Gang Jiang,Jin Li,Gui-Long Liu,Xian-Ming Liu were incorrectly given as:State Key Laboratory of Chemistry and Utilization of Carbon Based Energy Resources,School of Chemical Engineering and Technology,Xinjiang University,Urumqi 830046,China.
基金support from the National Natural Science Foundation of China(No.52304048)supported by the Sichuan Science and Technology Program(No.2025ZNSFSC1355)the Open Fund(No.PLN202428)of the State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation at Southwest Petroleum University.
文摘Geochemical reactions play a vital role in determining the efficiency of carbon capture,utilization,and storage combined with enhanced oil recovery(CCUS-EOR),particularly through their influence on reservoir properties.To deepen the understanding of these mechanisms,this review investigates the interactions among injected CO_(2),formation fluids,and rock minerals and evaluates their implications for CCUS-EOR performance.The main results are summarized as follows.First,temperature,pressure,pH,and fluid composition are identified as key factors influencing mineral dissolution and precipitation,which in turn affect porosity,permeability,and CO_(2) storage.Second,carbonate minerals,such as calcite and dolomite,show high reactivity under lower temperature conditions,enhancing dissolution and permeability,while silicate minerals,including illite,kaolinite,quartz,and K-feldspar,are comparatively inert.Third,the formation of carbonic acid during CO_(2) injection promotes dissolution,whereas secondary precipitation,especially of clay minerals,can reduce pore connectivity and limit flow paths.Fourth,mineral transformation and salt precipitation can further modify reservoir characteristics,influencing both oil recovery and long-term CO_(2) trapping.Fifth,advanced experimental tools,such as Computed Tomography(CT)and Nuclear Magnetic Resonance(NMR)imaging,combined with geochemical modeling and reservoir simulation,are essential to predict petrophysical changes across scales.This review provides a theoretical foundation for integrating geochemical processes into CCUS-EOR design,offering technical support for field application and guiding sustainable CO_(2) management in oil reservoirs.
基金supported by (Dr. Manika Khanuja, Nanomission, (DST)[DST/NM/NB/2018/203(G) (JMI)]UGC grant (No.F.4(201-FRP)/2015 (BSR))
文摘The endocrine-disrupting chemicals(EDCs)and antibiotics are causing negative effects on human beings and animals by disrupting the endocrine system and spreading antimicrobial resistance.The current need is to eradicate pharmaceutical waste from water bodies using advanced catalytic systems with high efficiency.Novel ternary carbon quantum dots(CQDs)decorated Z-Scheme WS_(2)-PANI nanocomposite was prepared by a green synthesis assisted in-situ polymerization for the photodegradation and detection of Estradiol(EST)and Nitrofurantoin(NFT).HRTEM micrographs revealed the formation of CQDs with a mean size of 4nm anchored on the surface of WS_(2)/PANI(width:PANI~20-30nm).The ternary nanocomposite showed excellent photocatalytic activity,degraded NFT(95.7%in 60min),and EST(96.6%in 60min).The rate kinetics study confirms the reaction followed pseudo first-order model.This heterostructure exhibited enhanced performances by modulating the energy level configuration,enhancing the absorption of visible light(2.4eV),and significantly improving the charge separation,three times higher than pristine WS_(2).These are highly favorable for increasing the generation of photoinduced charges and enhancing the overall performance of the catalyst.Further,the electrochemical sensor was prepared using CQDs@WS_(2)/PANI nanocomposite on a paper-based electrode.The CQDs@WS_(2)/PANI exhibit a linear response of 0.1-100nM,with a limit of detection of 13nM.This synergistic interfacial interaction resulted in the significantly improved electrochemical performance of the modified electrode.The proposed Z-scheme was justified by electron paramagnetic resonance(EPR)and scavenger experiment.An intermediate degradation pathway was also proposed.The synthesized materials were characterized using FESEM,HRTEM,XRD,FTIR,XPS,UV-visible spectroscopy,PL,and TRPL.Therefore,this study provides a direct approach to fabricate a heterojunction that combines two-dimensional,one dimensional,and zero-dimensional properties,enabling control over the energy level configuration and subsequent improvements in photocatalytic and electrocatalytic efficiency.
基金supported by the National Natural Science Foundation of China(No.22309211)the Guangdong Basic and Applied Basic Research Foundation(No.2024A1515010158)+1 种基金the Guangzhou Science and Technology Programme(No.SL2023A04J01514)the Lanzhou Chengguan District Science and Technology Plan Project(No.2022-rc-4)。
文摘Aqueous zinc ion batteries(ZIBs)feature high theoretical capacity,low cost,and high safety,but they suffer from moderate reversibility arising from electrolyte decomposition,Zn corrosion/passivation,and dendrite growth.To address this issue,an effective strategy is to construct a functional solid electrolyte interface(SEI)in situ.However,this is substantially challenging owing to the severe hydrogen evolution reaction(HER)and a lack of substances that can be decomposed to form SEI in the aqueous electrolytes.Herein,we propose the fabrication of a stable SEI in situ via a synergistic electrochemical reductionchemical precipitation approach.By chemically capturing the hydroxide ions(OH-)from HER,fatty acid methyl ester ethoxylate(FMEE),as an aqueous electrolyte additive,undergoes ester group hydrolysis following by a combination with Zn^(2+)to form insoluble fatty acid-zinc,enabling intelligent growth of a SEI on the Zn anode surface.As a result,the enhanced Zn anode exhibits a prolonged cycling life of up to 2700 h at 1 m A/cm^(2)and 1 m Ah/cm^(2).The Zn-V_(2)O_(5)full cell with the designed electrolyte demonstrates excellent rate capability and significantly improved cycling stability.This study presents a simple and practical strategy for in-situ formation of SEI in aqueous electrolytes,advancing the development of high-performance aqueous batteries.
基金supported by the National Natural Science Foundation of China,No.82101340(to FJ).
文摘Parkinson’s disease is a common neurodegenerative disease with movement disorders associated with the intracytoplasmic deposition of aggregate proteins such asα-synuclein in neurons.As one of the major intracellular degradation pathways,the autophagy-lysosome pathway plays an important role in eliminating these proteins.Accumulating evidence has shown that upregulation of the autophagy-lysosome pathway may contribute to the clearance ofα-synuclein aggregates and protect against degeneration of dopaminergic neurons in Parkinson’s disease.Moreover,multiple genes associated with the pathogenesis of Parkinson’s disease are intimately linked to alterations in the autophagy-lysosome pathway.Thus,this pathway appears to be a promising therapeutic target for treatment of Parkinson’s disease.In this review,we briefly introduce the machinery of autophagy.Then,we provide a description of the effects of Parkinson’s disease–related genes on the autophagy-lysosome pathway.Finally,we highlight the potential chemical and genetic therapeutic strategies targeting the autophagy–lysosome pathway and their applications in Parkinson’s disease.
基金financially supported by the National Natural Science Foundation of China(No.12304077)the Natural Science Foundation of Science and Technology Department of Sichuan Province(No.23NSFSC6224)+3 种基金Sichuan Science and Technology Program(No.2024NSFSC0989)the Key Laboratory of Computational Physics of Sichuan Province(No.YBUJSWL-YB-2022-03)the Material Corrosion and Protection Key Laboratory of Sichuan Province(No.2023CL14 and No.2023CL01)the National Innovation Practice Project(No.202411079005S).
文摘Oxygen release and electrolyte decomposition under high voltage endlessly exacerbate interfacial ramifications and structu ral degradation of high energy-density Li-rich layered oxide(LLO),leading to voltage and capacity fading.Herein,the dual-strategy of Cr,B complex coating and local gradient doping is simultaneously achieved on LLO surface by a one-step wet chemical reaction at room temperature.Density functional theory(DFT)calculations prove that stable B-O and Cr-O bonds through the local gradient doping can significantly reduce the high-energy O 2p states of interfacial lattice O,which is also effective for the near-surface lattice O,thus greatly stabilizing the LLO surface,Besides,differential electrochemical mass spectrometry(DEMS)indicates that the Cr_(x)B complex coating can adequately inhibit oxygen release and prevents the migration or dissolution of transition metal ions,including allowing speedy Li^(+)migration,The voltage and capacity fading of the modified cathode(LLO-C_(r)B)are adequately suppressed,which are benefited from the uniformly dense cathode electrolyte interface(CEI)composed of balanced organic/inorganic composition.Therefore,the specific capacity of LLO-CrB after 200 cycles at 1C is 209.3 mA h g^(-1)(with a retention rate of 95.1%).This dual-strategy through a one-step wet chemical reaction is expected to be applied in the design and development of other anionic redox cathode materials.
文摘This study examines the evolving use of synthetic chemicals in intensive agriculture over the past decade.It highlights the negative impacts of chemical inputs on soil health and ecosystem integrity and recommends knowledge-sharing platforms,soil protection laws,and collaborative efforts between regulatory agencies and agricultural experts.The study emphasizes the need for a balanced approach that includes natural methods alongside synthetic chemicals,particularly herbicides.Ten years ago,farmers primarily used urea,DAP,and potassium for nutrients.However,increased awareness,market forces,and government subsidies have led to a significant rise in herbicide use as a cost-effective weed management strategy.Over the past decade,synthetic fertilizer use for cotton cultivation has increased by 80%,leading to deteriorating soil quality.Paddy cultivation has decreased by 23%,while cotton cultivation has increased by 20.4%due to higher economic incentives.Currently,89.1%of farmers use herbicides,compared to 97.2%who did not a decade ago.Insecticide use has also surged,with 97.8%of farmers applying 1.5 liters or more per acre.The excessive use of chemicals threatens soil fertility and disrupts the ecosystem’s balance.This article explores the reasons behind the adoption of chemical-intensive farming practices and offers insights into farmers’decision-making processes.The careful use of synthetic chemicals is essential to safeguard soil health and maintain ecological balance.
基金supported by the Yonsei University graduate school Department of Integrative Biotechnology.
文摘Recently,diffusion models have emerged as a promising paradigm for molecular design and optimization.However,most diffusion-based molecular generative models focus on modeling 2D graphs or 3D geom-etries,with limited research on molecular sequence diffusion models.The International Union of Pure and Applied Chemistry(IUPAC)names are more akin to chemical natural language than the simplified molecular input line entry system(SMILES)for organic compounds.In this work,we apply an IUPAC-guided conditional diffusion model to facilitate molecular editing from chemical natural language to chemical language(SMILES)and explore whether the pre-trained generative performance of diffusion models can be transferred to chemical natural language.We propose DiffIUPAC,a controllable molecular editing diffusion model that converts IUPAC names to SMILES strings.Evaluation results demonstrate that our model out-performs existing methods and successfully captures the semantic rules of both chemical languages.Chemical space and scaffold analysis show that the model can generate similar compounds with diverse scaffolds within the specified constraints.Additionally,to illustrate the model’s applicability in drug design,we conducted case studies in functional group editing,analogue design and linker design.
