ACS Central Science最新文献_第2页

Multimodal Transformer for Sample-Aware Prediction of Metal–Organic Framework Properties 基于样品感知的金属有机骨架特性预测的多模态变压器

IF 11.1 1区化学

ACS Central Science Pub Date : 2026-09-23 Epub Date: 2026-09-01 DOI: 10.1021/acscentsci.6c01049

Seunghee Han, Jaewoong Lee, Jihan Kim

{"title":"Multimodal Transformer for Sample-Aware Prediction of Metal–Organic Framework Properties","authors":"Seunghee Han, Jaewoong Lee, Jihan Kim","doi":"10.1021/acscentsci.6c01049","DOIUrl":"https://doi.org/10.1021/acscentsci.6c01049","url":null,"abstract":"Metal–organic frameworks (MOFs) are a major targetof machine-learning-basedproperty prediction, yet most models assume that a single frameworkrepresentation maps to a single property value. This assumption becomesproblematic for experimental MOFs, where samples reported as the sameframework can exhibit different properties because of differencesin crystallinity, phase purity, defects, and other sample-dependentfactors. Here we introduce Experimental X-ray Diffraction IntegratedTransformer (EXIT), a multimodal transformer for sample-aware predictionof MOF properties that combines MOFid with X-ray diffraction (XRD).In EXIT, MOFid encodes MOF identity, whereas XRD provides complementaryinformation about the experimentally realized sample state. EXIT ispretrained on one million hypothetical MOFs with simulated XRD tolearn transferable representations. The pretrained model is firstevaluated through fine-tuning on downstream tasks using simulatedXRD, where it achieves improved performance relative to existing approaches,and is subsequently fine-tuned on literature-derived experimentalXRD–property data sets for surface area and pore volume prediction.Incorporating experimental XRD improves predictive performance relativeto models without experimental XRD, and attention analysis and sample-levelcase studies further show that EXIT assigns different predictionsto samples sharing the same MOF identity when their XRD patterns differ.These results establish a practical step from framework-aware to sample-awareMOF property prediction and highlight the value of incorporating experimentalcharacterization into porous materials informatics.","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"12 9","pages":"1504–1514"},"PeriodicalIF":11.1,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022817","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Nonequilibrium Formation of C4 Carbonyls in Interstellar Ices Linked to Amino Acids 与氨基酸连接的星际冰中C4羰基的非平衡形成

IF 11.1 1区化学

ACS Central Science Pub Date : 2026-09-23 Epub Date: 2026-09-02 DOI: 10.1021/acscentsci.6c00923

Zesen Wang, Jia Wang, Anastasia S. Shishova, Sergey O. Tuchin, Mason McAnally, Andrew M. Turner, Niki Jabari, Ralf I. Kaiser

{"title":"Nonequilibrium Formation of C4 Carbonyls in Interstellar Ices Linked to Amino Acids","authors":"Zesen Wang, Jia Wang, Anastasia S. Shishova, Sergey O. Tuchin, Mason McAnally, Andrew M. Turner, Niki Jabari, Ralf I. Kaiser","doi":"10.1021/acscentsci.6c00923","DOIUrl":"https://doi.org/10.1021/acscentsci.6c00923","url":null,"abstract":"Complex organic molecules in interstellar ices and carbonaceousasteroids record key steps in the chemical evolution toward life,yet the origin of branched carbonyl compounds─a fundamentalclass of biorelevant molecules─remains unresolved. Here, wedemonstrate the efficient formation of C4 carbonyls, isobutyraldehyde((CH3)2CHCHO) and 2-butanone (CH3CH2COCH3) via barrierless radical–radicalrecombination in carbon monoxide–propane (CO–C3H8; 1:1.1 ± 0.2) and ethane–acetaldehyde (C2H6–CH3CHO; 1.5 ± 0.3:1) ice mixturesat 5 K irradiated with 5 keV electrons as proxies for secondary electronsgenerated by galactic cosmic rays. Isobutyraldehyde arises from recombinationof formyl (HĊO) and isopropyl (CH3ĊHCH3) radicals, whereas 2-butanone forms through acetyl (CH3ĊO) and ethyl (CH3ĊH2)radical coupling. Using isomer-selective photoionization mass spectrometrywith isotopic labeling, we provided strong evidence for these productstogether with the enol 2-methylprop-1-en-1-ol ((CH3)2CCHOH) in the gas phase. These results establish a plausiblelow-temperature mechanism for molecular mass growth that generatesbranched carbon skeletons without activation barriers, bridging acritical gap between simple interstellar species and structurallycomplex, biorelevant organics. The demonstrated pathways operate undercosmic-ray-driven, nonequilibrium chemistry in icy grains, providinga plausible route to C4 backbone motifs found in prebioticmolecules, including amino acids and fatty acids. Our findings showthat chemical complexity─including carbon skeleton branching─canemerge in deep space prior to planetary accretion, implying a plausibleextraterrestrial origin for key molecular precursors delivered toearly Earth and exo planetary systems.","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"12 9","pages":"1458–1467"},"PeriodicalIF":11.1,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022662","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Hyaluronic Acid Could Cut Cancer Risk, if We Can Get around Its Cons 透明质酸可以降低癌症风险，如果我们能避开它的缺点

IF 11.1 1区化学

ACS Central Science Pub Date : 2026-09-23 Epub Date: 2026-08-21 DOI: 10.1021/acscentsci.6c01378

Rachel Brazil

引用次数: 0

Reasoning-Driven Design of Single-Atom Catalysts via a Multiagent Large Language Model Framework 基于多智能体大语言模型框架的单原子催化剂推理驱动设计

IF 11.1 1区化学

ACS Central Science Pub Date : 2026-09-23 Epub Date: 2026-09-04 DOI: 10.1021/acscentsci.6c01260

Dong Hyeon Mok, Seoin Back, Victor Fung, Guoxiang Hu

{"title":"Reasoning-Driven Design of Single-Atom Catalysts via a Multiagent Large Language Model Framework","authors":"Dong Hyeon Mok, Seoin Back, Victor Fung, Guoxiang Hu","doi":"10.1021/acscentsci.6c01260","DOIUrl":"https://doi.org/10.1021/acscentsci.6c01260","url":null,"abstract":"Large language models(LLMs) are becoming increasingly appliedbeyond natural language processing, demonstrating strong capabilitiesin complex scientific tasks that traditionally require human expertise.This progress has extended into materials discovery, where LLMs introducea new paradigm by leveraging reasoning and in-context learning, capabilitiesabsent from conventional machine learning approaches. Here, we presenta Multi-Agent-based Electrocatalyst Search Through Reasoning and Optimization(MAESTRO) framework in which multiple LLMs with specialized rolescollaboratively discover high-performance single-atom catalysts forthe oxygen reduction reaction. Within an autonomous design loop, agentsiteratively reason, propose modifications, reflect on results, andaccumulate design history. Through in-context learning enabled bythis iterative process, MAESTRO identified design principles not explicitlyencoded in the LLMs’ background knowledge and successfullydiscovered catalysts that break conventional scaling relations betweenreaction intermediates. These results highlight the potential of multiagentLLM frameworks as a powerful strategy to generate chemical insightand discover promising catalysts.","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"12 9","pages":"1539–1549"},"PeriodicalIF":11.1,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022625","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Quantum Light Spectroscopy 量子光谱学

IF 11.1 1区化学

ACS Central Science Pub Date : 2026-09-23 Epub Date: 2026-09-03 DOI: 10.1021/acscentsci.6c00757

Gregory D. Scholes, Quanwei Li, K. Birgitta Whaley, Graham R. Fleming

{"title":"Quantum Light Spectroscopy","authors":"Gregory D. Scholes, Quanwei Li, K. Birgitta Whaley, Graham R. Fleming","doi":"10.1021/acscentsci.6c00757","DOIUrl":"https://doi.org/10.1021/acscentsci.6c00757","url":null,"abstract":"Spectroscopy basedon individual-photon-level light sources bringsnew variables to both spectroscopy and imaging. We refer to this approachas quantum-light spectroscopy (QLS). The photon statistics of differenttypes of photon sources and photon entanglements are briefly described.We then illustrate the potential of QLS by means of some current experimentalexamples including time-resolved spectroscopy performed with singlephotons and quantum-enhanced optical imaging, showing how all themethods rely on correlations between entangled photons in the pair.We then ask: how might physical chemists exploit QLSs to expose newphysical insights? For example, can we address fundamental questionsin interactions between light and molecules or materials that arevery difficult to address with classical light sources? Does QLS openup techniques to study highly congested spectra with higher combinedspectral and temporal resolution than is possible with classical light?The concept of QLS also opens the potential study of fundamental questionssuch as what initial excited states are produced by individual photonabsorption? We also point out the experimental challenges in extendingQLS to more complex spectroscopies, such as multidimensional spectroscopies.We conclude with a brief selection of recent theoretical proposalsto extend the capabilities of the QLS.","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"12 9","pages":"1295–1304"},"PeriodicalIF":11.1,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Our Tears Can Help Diagnose Cancer, Parkinson’s, and Alzheimer’s 眼泪可以帮助诊断癌症、帕金森氏症和阿尔茨海默氏症

IF 11.1 1区化学

ACS Central Science Pub Date : 2026-09-23 Epub Date: 2026-09-03 DOI: 10.1021/acscentsci.6c01440

Marta Zaraska

引用次数: 0

Oxonium-Embedded Benzo[b]perylene: A Redox-Switchable Closed-Shell π-Cation, and Its Paramagnetic Charge-Transfer Salt with TCNE•– 含氧苯并[b]苝：一种可氧化还原切换的闭壳π阳离子及其含TCNE•-的顺磁电荷转移盐

IF 11.1 1区化学

ACS Central Science Pub Date : 2026-09-23 Epub Date: 2026-08-31 DOI: 10.1021/acscentsci.6c01018

Chao Duan, Yuan Xue, Daniel B. Straus, Alexander Mariscal, Justin L. Ratkovec, Navamoney Arulsamy, Jianping Zhao, Mei Wang, Obadiah G. Reid, Lukasz Wojtas, Xuesong Li, Wenqi Liu, Penghao Li

{"title":"Oxonium-Embedded Benzo[b]perylene: A Redox-Switchable Closed-Shell π-Cation, and Its Paramagnetic Charge-Transfer Salt with TCNE•–","authors":"Chao Duan, Yuan Xue, Daniel B. Straus, Alexander Mariscal, Justin L. Ratkovec, Navamoney Arulsamy, Jianping Zhao, Mei Wang, Obadiah G. Reid, Lukasz Wojtas, Xuesong Li, Wenqi Liu, Penghao Li","doi":"10.1021/acscentsci.6c01018","DOIUrl":"https://doi.org/10.1021/acscentsci.6c01018","url":null,"abstract":"Organic cations andradicals are promising building componentsfor organic optoelectronics, spintronics and quantum information processing.Realizing their full potential requires strategies to enhance theirstability and precisely control their solid-state organization. Herein,we describe a modular synthetic strategy via photoelectrocyclizationin the presence of tetracyanoethylene (TCNE) to access a series ofclosed-shell phenalenyl-derived cations featuring an oxonium-embeddedbenzo[b]perylene (OBP+) π-skeleton. The resulting OBP+ cations can be reversibly reduced to generate neutralopen-shell phenalenyl-derived radicals. Noteworthily, we discovereda single crystal of OBP3·TCNE• that readily formed from the reaction mixture, displayingone-dimensional (1D) π-stacked arrays of alternating closed-shell OBP3+ cation and open-shell TCNE•– radical anion. This solid-state arrangementstabilizes otherwise reactive TCNE•– species,preserving its open-shell character even after one month of ambientexposure. OBP3·TCNE• is a rare example of purely organic paramagnetic salt and has beensystematically investigated using integrated spectroscopic, magnetic,and computational analyses, together with preliminary photoconductivitymeasurements (ϕΣμ = 1.4 × 10–5 cm2 V–1 s–1). Overall, this work heralds a versatile photochemicalroute to redox-switchable cationic π-scaffolds and persistentopen-shell crystalline organic materials.","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"12 9","pages":"1477–1488"},"PeriodicalIF":11.1,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022621","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A New Lens on Glycolipid Isomers in Spatial Neurobiology 空间神经生物学中糖脂异构体的新视角

IF 11.1 1区化学

ACS Central Science Pub Date : 2026-09-23 Epub Date: 2026-09-09 DOI: 10.1021/acscentsci.6c01334

Peggi M. Angel

引用次数: 0

Correction to “Mapping Protein–Protein Interactions at Birth: Single-Particle Cryo-EM Analysis of a Ribosome–Nascent Globin Complex” 更正“绘制出生时蛋白质-蛋白质相互作用：核糖体-新生珠蛋白复合物的单粒子冷冻电镜分析”

IF 11.1 1区化学

ACS Central Science Pub Date : 2026-09-23 Epub Date: 2026-09-02 DOI: 10.1021/acscentsci.6c01105

Meranda M. Masse, Rachel B. Hutchinson, Christopher E. Morgan, Neomi Millan, Joyati Das, Heather J. Allaman, Hongqing Guan, Edward W. Yu, Silvia Cavagnero

引用次数: 0

Characterization and Applications of the Protein Corona Forming on the Naturally Occurring Nanoparticles, Low-Density Lipoproteins 天然低密度脂蛋白纳米颗粒蛋白电晕形成的表征及应用

IF 11.1 1区化学

ACS Central Science Pub Date : 2026-09-23 Epub Date: 2026-09-14 DOI: 10.1021/acscentsci.6c00872

Ding Ren, Lixia Wei, Simon Boutry, Melis Özkan, Ekaterina Poliukhina, Laia Simo Riudalbas, Krisztian Homicsko, Daniel E. Speiser, Jacques Fellay, Quy Khac Ong, Francesco Stellacci

{"title":"Characterization and Applications of the Protein Corona Forming on the Naturally Occurring Nanoparticles, Low-Density Lipoproteins","authors":"Ding Ren, Lixia Wei, Simon Boutry, Melis Özkan, Ekaterina Poliukhina, Laia Simo Riudalbas, Krisztian Homicsko, Daniel E. Speiser, Jacques Fellay, Quy Khac Ong, Francesco Stellacci","doi":"10.1021/acscentsci.6c00872","DOIUrl":"https://doi.org/10.1021/acscentsci.6c00872","url":null,"abstract":"Low-density lipoproteins (LDL) are naturally occurring,monodispersenanoparticles composed of proteins and lipids with an average diameterof 18–25 nm. Their biological functions such as cholesteroltrafficking and their role in various diseases have been extensivelystudied. However, their properties as nanoparticles are seldom discussed.Here, we show that when isolated from biofluids, analogous to anysynthetic nanoparticle, LDL carry a distinctive protein corona. Thecorona can be partly removed or preserved depending on the approachused to isolate them. Importantly, we find that proteomic analysisof this corona enables proof-of-concept separation between healthyindividuals and patients with melanoma, colon carcinoma, or livercancer. This approach provided clearer separation than direct proteomicanalysis of serum because the corona of the LDL particle is relativelydepleted of the serum-abundant proteins, most of which are only minorcomponents of the corona. We postulate that proteomic analysis oflipoproteins can reveal disease-associated changes and that a deepunderstanding of the corona of these particles will advance the overallfield of nanoparticles in medicine.","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"12 9","pages":"1439–1450"},"PeriodicalIF":11.1,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0