Search results for "molecules"

Hits ?▲	Authors	Title	Venue	Year	Link
12	Kaitlin McCardle	Building molecules across the periodic table.	Nat. Comput. Sci.	2023	DBLP DOI BibTeX RDF
12		A machine learning algorithm for studying how molecules self-assemble and function.	Nat. Comput. Sci.	2023	DBLP DOI BibTeX RDF
12	Agnieszka Ilnicka, Gisbert Schneider	Designing molecules with autoencoder networks.	Nat. Comput. Sci.	2023	DBLP DOI BibTeX RDF
12	Thomas Chambrion, Eugenio Pozzoli	Small-time bilinear control of Schrödinger equations with application to rotating linear molecules.	Autom.	2023	DBLP DOI BibTeX RDF
12	Amin Eidi	Design, Simulation and Fabrication of an Optimized Mass Sensor Based on Electromechanical Resonator for Molecules Detection and Measurement.	IEEE Instrum. Meas. Mag.	2023	DBLP DOI BibTeX RDF
12	Minjian Yang, Hanyu Sun, Xue Liu, Xi Xue, Yafeng Deng, Xiaojian Wang	CMGN: a conditional molecular generation net to design target-specific molecules with desired properties.	Briefings Bioinform.	2023	DBLP DOI BibTeX RDF
12	Yanyan Diao, Feng Hu, Zihao Shen, Honglin Li	MacFrag: segmenting large-scale molecules to obtain diverse fragments with high qualities.	Bioinform.	2023	DBLP DOI BibTeX RDF
12	Luis Francisco Hernández Sánchez, Bram Burger, Rodrigo Alexander Castro Campos, Stefan Johansson, Pål R. Njølstad, Harald Barsnes, Marc Vaudel	Extending protein interaction networks using proteoforms and small molecules.	Bioinform.	2023	DBLP DOI BibTeX RDF
12	Yuyang Wang 0005, Changwen Xu, Zijie Li, Amir Barati Farimani	Denoise Pre-training on Non-equilibrium Molecules for Accurate and Transferable Neural Potentials.	CoRR	2023	DBLP DOI BibTeX RDF
12	Haiyang Yu, Meng Liu, Youzhi Luo, Alex Strasser, Xiaofeng Qian, Xiaoning Qian, Shuiwang Ji	QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules.	CoRR	2023	DBLP DOI BibTeX RDF
12	Atabey Ünlü, Elif Çevrim, Ahmet Sarigün, Hayriye Çelikbilek, Heval Atas Güvenilir, Altay Koyas, Deniz Cansen Kahraman, Abdurrahman Olgaç, Ahmet Süreyya Rifaioglu, Tunca Dogan	Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks.	CoRR	2023	DBLP DOI BibTeX RDF
12	Siyuan Guo, Jihong Guan, Shuigeng Zhou	Diffusing on Two Levels and Optimizing for Multiple Properties: A Novel Approach to Generating Molecules with Desirable Properties.	CoRR	2023	DBLP DOI BibTeX RDF
12	Shehtab Zaman, Denis Akhiyarov, Mauricio Araya-Polo, Kenneth Chiu	STRIDE: Structure-guided Generation for Inverse Design of Molecules.	CoRR	2023	DBLP DOI BibTeX RDF
12	Tom Wollschläger, Nicholas Gao, Bertrand Charpentier, Mohamed Amine Ketata, Stephan Günnemann	Uncertainty Estimation for Molecules: Desiderata and Methods.	CoRR	2023	DBLP DOI BibTeX RDF
12	Jinming Fan, Chao Qian 0016, Shaodong Zhou	Neural Network Driven, Interactive Design for Nonlinear Optical Molecules Based on Group Contribution Method.	CoRR	2023	DBLP DOI BibTeX RDF
12	Jan Schuchardt, Yan Scholten, Stephan Günnemann	(Provable) Adversarial Robustness for Group Equivariant Tasks: Graphs, Point Clouds, Molecules, and More.	CoRR	2023	DBLP DOI BibTeX RDF
12	Adam Hájek, Michal Starý, Filip Jozefov, Helge Hecht, Elliott James Price, Ales Krenek	De-novo Identification of Small Molecules from Their GC-EI-MS Spectra.	CoRR	2023	DBLP DOI BibTeX RDF
12	Mayk Caldas Ramos, Andrew D. White	Predicting small molecules solubilities on endpoint devices using deep ensemble neural networks.	CoRR	2023	DBLP DOI BibTeX RDF
12	Shengchao Liu, Weitao Du, Yanjing Li, Zhuoxinran Li, Zhiling Zheng, Chenru Duan, Zhiming Ma, Omar Yaghi, Anima Anandkumar, Christian Borgs, Jennifer T. Chayes, Hongyu Guo, Jian Tang 0005	Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials.	CoRR	2023	DBLP DOI BibTeX RDF
12	Ryan-Rhys Griffiths	Applications of Gaussian Processes at Extreme Lengthscales: From Molecules to Black Holes.	CoRR	2023	DBLP DOI BibTeX RDF
12	Zequn Liu, Wei Zhang, Yingce Xia, Lijun Wu, Shufang Xie 0003, Tao Qin 0001, Ming Zhang 0004, Tie-Yan Liu	MolXPT: Wrapping Molecules with Text for Generative Pre-training.	CoRR	2023	DBLP DOI BibTeX RDF
12	Zhiyuan Liu, Yaorui Shi, An Zhang 0003, Enzhi Zhang, Kenji Kawaguchi, Xiang Wang 0010, Tat-Seng Chua	Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules.	CoRR	2023	DBLP DOI BibTeX RDF
12	Daniel Manu, Jingjing Yao, Wuji Liu, Xiang Sun 0001	GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery.	CoRR	2023	DBLP DOI BibTeX RDF
12	Hang Hu 0017, Hsu Kiang Ooi, Mohammad Sajjad Ghaemi, Anguang Hu	Machine learning for the prediction of safe and biologically active organophosphorus molecules.	CoRR	2023	DBLP DOI BibTeX RDF
12	Maho Nakata, Toshiyuki Maeda	PubChemQC B3LYP/6-31G//PM6 dataset: the Electronic Structures of 86 Million Molecules using B3LYP/6-31G calculations.	CoRR	2023	DBLP DOI BibTeX RDF
12	Lei Huang, Zheng Yuan 0002, Huihui Yan, Rong Sheng, Linjing Liu, Fuzhou Wang, Weidun Xie, Nanjun Chen, Fei Huang 0004, Songfang Huang, Ka-Chun Wong, Yaoyun Zhang	DiffDTM: A conditional structure-free framework for bioactive molecules generation targeted for dual proteins.	CoRR	2023	DBLP DOI BibTeX RDF
12	Yue Wan, Jialu Wu, Tingjun Hou, Chang-Yu Hsieh, Xiaowei Jia	From molecules to scaffolds to functional groups: building context-dependent molecular representation via multi-channel learning.	CoRR	2023	DBLP DOI BibTeX RDF
12	Daniel Flam-Shepherd, Alán Aspuru-Guzik	Language models can generate molecules, materials, and protein binding sites directly in three dimensions as XYZ, CIF, and PDB files.	CoRR	2023	DBLP DOI BibTeX RDF
12	Raj Ghugare, Santiago Miret, Adriana Hugessen, Mariano Phielipp, Glen Berseth	Searching for High-Value Molecules Using Reinforcement Learning and Transformers.	CoRR	2023	DBLP DOI BibTeX RDF
12	Leon Hetzel, Johanna Sommer, Bastian Rieck, Fabian J. Theis, Stephan Günnemann	MAGNet: Motif-Agnostic Generation of Molecules from Shapes.	CoRR	2023	DBLP DOI BibTeX RDF
12	Vivin Vinod, Sayan Maity, Peter Zaspel, Ulrich Kleinekathöfer	Multi-Fidelity Machine Learning for Excited State Energies of Molecules.	CoRR	2023	DBLP DOI BibTeX RDF
12	Collin Beaudoin, Koustubh Phalak, Swaroop Ghosh	Predicting Side Effect of Drug Molecules using Recurrent Neural Networks.	CoRR	2023	DBLP DOI BibTeX RDF
12	Yahya Saleh, Álvaro Fernández Corral, Armin Iske, Jochen Küpper, Andrey Yachmenev	Computing excited states of molecules using normalizing flows.	CoRR	2023	DBLP DOI BibTeX RDF
12	Lukas Brand, Maike Scherer, Sebastian Lotter, Maximilian Schäfer, Andreas Burkovski, Heinrich Sticht, Kathrin Castiglione, Robert Schober	Switchable Signaling Molecules for Media Modulation: Fundamentals, Applications, and Research Directions.	CoRR	2023	DBLP DOI BibTeX RDF
12	Ayana Ghosh, Sergei V. Kalinin, Maxim A. Ziatdinov	Discovery of structure-property relations for molecules via hypothesis-driven active learning over the chemical space.	CoRR	2023	DBLP DOI BibTeX RDF
12	Samuel Goldman, John Bradshaw, Jiayi Xin, Connor W. Coley	Prefix-tree Decoding for Predicting Mass Spectra from Molecules.	CoRR	2023	DBLP DOI BibTeX RDF
12	Özgür Baris Akan, Ergin Dinc, Murat Kuscu, Oktay Cetinkaya, Bilgesu Arif Bilgin	Internet of Everything (IoE) - From Molecules to the Universe.	CoRR	2023	DBLP DOI BibTeX RDF
12	Emanuele Cavalleri, Alberto Cabri, Mauricio Soto Gomez, Sara Bonfitto, Paolo Perlasca, Jessica Gliozzo, Tiffany J. Callahan, Justin T. Reese, Peter N. Robinson, Elena Casiraghi, Giorgio Valentini, Marco Mesiti	RNA-KG: An ontology-based knowledge graph for representing interactions involving RNA molecules.	CoRR	2023	DBLP DOI BibTeX RDF
12	Nima Shoghi, Adeesh Kolluru, John R. Kitchin, Zachary W. Ulissi, C. Lawrence Zitnick, Brandon M. Wood	From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction.	CoRR	2023	DBLP DOI BibTeX RDF
12	Pawan Gupta, Swati Gupta, Sukrat Sinha, Shanthy Sundaram, Vishnu K. Sharma, Anjana Munshi	In silico phytochemical repurposing of natural molecules as entry inhibitors against RBD of the spike protein of SARS-CoV-2 using molecular docking studies.	Int. J. Comput. Biol. Drug Des.	2023	DBLP DOI BibTeX RDF
12	Jing Jiang, Ruisheng Zhang, Jun Ma, Yunwu Liu, Enjie Yang, Shikang Du, Zhili Zhao, Yongna Yuan	TranGRU: focusing on both the local and global information of molecules for molecular property prediction.	Appl. Intell.	2023	DBLP DOI BibTeX RDF
12	Mansi Goel, Aditi Sharma, Ayush Singh Chilwal, Sakshi Kumari, Ayush Kumar, Ganesh Bagler	Machine learning models to predict sweetness of molecules.	Comput. Biol. Medicine	2023	DBLP DOI BibTeX RDF
12	Sobia Ahsan Halim, Muhammad Waqas, Ajmal Khan, Hanan A. Ogaly, Gehan Othman, Ahmed Al-Harrasi	Identification of potential agonist-like molecules for α2-adrenergic receptor by multi-layer virtual screening to combat sinusitis.	Comput. Biol. Medicine	2023	DBLP DOI BibTeX RDF
12	Priyanka Samanta, Robert J. Doerksen	Identifying FmlH lectin-binding small molecules for the prevention of Escherichia coli-induced urinary tract infections using hybrid fragment-based design and molecular docking.	Comput. Biol. Medicine	2023	DBLP DOI BibTeX RDF
12	Arun Singh Bhadwal, Kamal Kumar 0003, Neeraj Kumar 0001	GenSMILES: An enhanced validity conscious representation for inverse design of molecules.	Knowl. Based Syst.	2023	DBLP DOI BibTeX RDF
12	Wanxia Zhao, Zeyad T. Alwahabi	Two-dimensional imaging of excited N2 molecules produced in an air purification device.	J. Vis.	2023	DBLP DOI BibTeX RDF
12	Kazuo Takatsuka	Quantum Chaos in the Dynamics of Molecules.	Entropy	2023	DBLP DOI BibTeX RDF
12	Karo Michaelian	The Non-Equilibrium Thermodynamics of Natural Selection: From Molecules to the Biosphere.	Entropy	2023	DBLP DOI BibTeX RDF
12	Ilya Gorbachev, Andrey Smirnov, George R. Ivanov, Tony Venelinov, Anna Amova, Elizaveta Datsuk, Vladimir Anisimkin, Iren Kuznetsova, Vladimir Kolesov	Langmuir-Blodgett Films with Immobilized Glucose Oxidase Enzyme Molecules for Acoustic Glucose Sensor Application.	Sensors	2023	DBLP DOI BibTeX RDF
12	Ruiqi Zhao, Yu Feng, Haotian Ling, Xudong Zou, Meng Wang, Guizhen Lu	Enhanced Terahertz Fingerprint Sensing Mechanism Study of Tiny Molecules Based on Tunable Spoof Surface Plasmon Polaritons on Composite Periodic Groove Structures.	Sensors	2023	DBLP DOI BibTeX RDF
12	Asma Wasfi, Ahmed Al Hamarna, Omar Mohammed Hasani Al Shehhi, Hazza Fahad Muhsen Al Ameri, Falah Awwad	Graphene Nanoribbon Field Effect Transistor Simulations for the Detection of Sugar Molecules: Semi-Empirical Modeling.	Sensors	2023	DBLP DOI BibTeX RDF
12	Sri Agung Fitri Kusuma, Jacko Abiwaqash Harmonis, Rimadani Pratiwi, Aliya Nur Hasanah	Gold Nanoparticle-Based Colorimetric Sensors: Properties and Application in Detection of Heavy Metals and Biological Molecules.	Sensors	2023	DBLP DOI BibTeX RDF
12	Chao Hu, Song Li, Chenxing Yang, Jun Chen, Yi Xiong, Guisheng Fan, Hao Liu, Liang Hong	ScaffoldGVAE: scaffold generation and hopping of drug molecules via a variational autoencoder based on multi-view graph neural networks.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
12	Ibrahim Roshan Kunnakkattu, Preeti Choudhary, Lukás Pravda, Nurul Nadzirin, Oliver S. Smart, Qi Yuan, Stephen Anyango, Sreenath Nair, Mihaly Varadi, Sameer Velankar	PDBe CCDUtils: an RDKit-based toolkit for handling and analysing small molecules in the Protein Data Bank.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
12	Filippo Lunghini, Anna Fava, Vincenzo Pisapia, Francesco Sacco, Daniela Iaconis, Andrea Rosario Beccari	ProfhEX: AI-based platform for small molecules liability profiling.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
12	Xiaohong Liu 0002, Wei Zhang, Xiaochu Tong, Feisheng Zhong, Zhaojun Li, Zhaoping Xiong, Jiacheng Xiong, Xiaolong Wu, Zunyun Fu, Xiaoqin Tan, Zhiguo Liu, Sulin Zhang, Hualiang Jiang, Xutong Li, Mingyue Zheng	MolFilterGAN: a progressively augmented generative adversarial network for triaging AI-designed molecules.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
12	Henry Heberle, Linlin Zhao, Sebastian Schmidt, Thomas Wolf, Julian Heinrich	XSMILES: interactive visualization for molecules, SMILES and XAI attribution scores.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
12	Jorge Medina, Andrew D. White	Bloom filters for molecules.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
12	Lai Wei 0008, Nihang Fu, Yuqi Song, Qian Wang, Jianjun Hu	Probabilistic generative transformer language models for generative design of molecules.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
12	William Margerit, Antoine Charpentier, Cathy Maugis-Rabusseau, Johann Christian Schön, Nathalie Tarrat, Juan Cortés	IGLOO: An Iterative Global Exploration and Local Optimization Algorithm to Find Diverse Low-Energy Conformations of Flexible Molecules.	Algorithms	2023	DBLP DOI BibTeX RDF
12	J. Dai, Roman V. Krems	Neural network Gaussian processes as efficient models of potential energy surfaces for polyatomic molecules.	Mach. Learn. Sci. Technol.	2023	DBLP DOI BibTeX RDF
12	Adi Shasha Geva, Yoel Shkolnisky	A Common Lines Approach for Ab Initio Modeling of Molecules with Tetrahedral and Octahedral Symmetry.	SIAM J. Imaging Sci.	2023	DBLP DOI BibTeX RDF
12	Chen Li 0027, Yoshihiro Yamanishi	SpotGAN: A Reverse-Transformer GAN Generates Scaffold-Constrained Molecules with Property Optimization.	ECML/PKDD (1)	2023	DBLP DOI BibTeX RDF
12	Sally Turutov, Kira Radinsky	Generating Optimized Molecules without Patent Infringement.	CIKM	2023	DBLP DOI BibTeX RDF
12	Yang Zhang, Jie Li 0006, Chao Xu 0003	Graph-based Latent Space Traversal for New Molecules Discovery.	VINCI	2023	DBLP DOI BibTeX RDF
12	Sara Corazza, Fabio Pittarello, Marta Simeoni	3D Molecules Visualization with XRmol: An AR Web Tool for Mobile Devices.	EuroXR	2023	DBLP DOI BibTeX RDF
12	Hang Hu 0017, Hsu Kiang Ooi, Mohammad Sajjad Ghaemi, Anguang Hu	Machine learning for the prediction of safe and biologically active organophosphorus molecules.	Canadian AI	2023	DBLP DOI BibTeX RDF
12	Rodney Renato de Souza Silva, Ricardo Cerri	Constructive Machine Learning and Hierarchical Multi-label Classification for Molecules Design.	BRACIS (2)	2023	DBLP DOI BibTeX RDF
12	Xin Zhang, Quan Zou 0001	Virtual Screening of Traditional Chinese Medicine for Discovery of Potential Anti-SARS-CoV-2 Lead Molecules.	ICBBT	2023	DBLP DOI BibTeX RDF
12	Chaoming Gu, Zhoubin Yu, Zhi Ye, Xiaojie Li, Chuanhong Jin, Yang Liu, Xin Zhu, Zhen Cao, Xiao Yu	Identification of Different Protein Molecules Using MoS2-Graphene Heterostructure Nanopores.	NEMS	2023	DBLP DOI BibTeX RDF
12	Shah Ishmam Mohtashim, Sheikh Mahatabuddin, Md. Abdul Jabbar	Harnessing the VQE to Simulate Quantum Chemistry in an Undergraduate Project: Properties of Hydrogen, Oxygen and Water Molecules.	QCE	2023	DBLP DOI BibTeX RDF
12	Sayeh Rezaee, César Nieto, Abhyudai Singh	Optimizing Precision in Cellular Clocks Through Self-Regulated Accumulation Of Molecules.	ICSTCC	2023	DBLP DOI BibTeX RDF
12	Qinglian Zhu, Xiaoli Lin, Xiaolong Zhang	Generating Molecules Conditional on 3D Protein Pockets with HGAF.	BIBM	2023	DBLP DOI BibTeX RDF
12	Martina Brunetti, Paola Paci, Giulia Fiscon	A network-based bioinformatic analysis for identifying potential repurposable active molecules in different types of human cancers.	BIBM	2023	DBLP DOI BibTeX RDF
12	Wenqi Shi, Mio Murakoso, Xiaoyan Guo, Linxi Xiong, Matthew Chen, May D. Wang	Effective Surrogate Models for Docking Scores Prediction of Candidate Drug Molecules on SARS-CoV-2 Protein Targets.	BIBM	2023	DBLP DOI BibTeX RDF
12	Marco Parriani, Michele Alagia, Robert Richter, Stefano Stranges, Andrea Giustini, Simonetta Cavalli, Fernando Pirani, Franco Vecchiocattivi	Fragmentation Dynamics of Astrochemical Molecules Induced by UV and EUV Photons.	ICCSA (Workshops 2)	2023	DBLP DOI BibTeX RDF
12	Haiyang Yu, Meng Liu, Youzhi Luo, Alex Strasser, Xiaofeng Qian, Xiaoning Qian, Shuiwang Ji	QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules.	NeurIPS	2023	DBLP BibTeX RDF
12	Shengchao Liu, Weitao Du, Yanjing Li, Zhuoxinran Li, Zhiling Zheng, Chenru Duan, Zhi-Ming Ma, Omar Yaghi, Animashree Anandkumar, Christian Borgs, Jennifer T. Chayes, Hongyu Guo, Jian Tang 0005	Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials.	NeurIPS	2023	DBLP BibTeX RDF
12	Zhiyuan Liu, Yaorui Shi, An Zhang 0003, Enzhi Zhang, Kenji Kawaguchi, Xiang Wang, Tat-Seng Chua	Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules.	NeurIPS	2023	DBLP BibTeX RDF
12	Samuel Goldman, John Bradshaw, Jiayi Xin, Connor W. Coley	Prefix-Tree Decoding for Predicting Mass Spectra from Molecules.	NeurIPS	2023	DBLP BibTeX RDF
12	Jan Schuchardt, Yan Scholten, Stephan Günnemann	(Provable) Adversarial Robustness for Group Equivariant Tasks: Graphs, Point Clouds, Molecules, and More.	NeurIPS	2023	DBLP BibTeX RDF
12	Julio J. Valdés, Alain B. Tchagang	Approximating the Atomic Composition of Drug-like Molecules from Quantum Derived Properties: Inverse Design.	IJCNN	2023	DBLP DOI BibTeX RDF
12	Ya-Lin Chen	Combining Sequence Similarity with Physicochemical Properties to Predict Binders for MHC-II Molecules.	MIE	2023	DBLP DOI BibTeX RDF
12	Yutong Xie, Ziqiao Xu, Jiaqi Ma 0001, Qiaozhu Mei	How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules.	ICLR	2023	DBLP BibTeX RDF
12	Jun Xia, Chengshuai Zhao, Bozhen Hu, Zhangyang Gao, Cheng Tan 0012, Yue Liu 0008, Siyuan Li, Stan Z. Li	Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules.	ICLR	2023	DBLP BibTeX RDF
12	Keir Adams, Connor W. Coley	Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design.	ICLR	2023	DBLP BibTeX RDF
12	Tom Wollschläger, Nicholas Gao, Bertrand Charpentier, Mohamed Amine Ketata, Stephan Günnemann	Uncertainty Estimation for Molecules: Desiderata and Methods.	ICML	2023	DBLP BibTeX RDF
12	Zequn Liu, Wei Zhang, Yingce Xia, Lijun Wu, Shufang Xie 0003, Tao Qin 0001, Ming Zhang 0004, Tie-Yan Liu	MolXPT: Wrapping Molecules with Text for Generative Pre-training.	ACL (2)	2023	DBLP DOI BibTeX RDF
12	Yee Jia Ooi, Krisya Nicole G. Aung, Jia Wen Chong, Raymond R. Tan, Kathleen B. Aviso, Nishanth G. Chemmangattuvalappil	Design of fragrance molecules using computer-aided molecular design with machine learning.	Comput. Chem. Eng.	2022	DBLP DOI BibTeX RDF
12	Subodh Khire, Nityananda Sahu, Shridhar R. Gadre	MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level.	Comput. Phys. Commun.	2022	DBLP DOI BibTeX RDF
12	Alexey Nazarov, Anatoly I. Ivanov	Principles of modeling the fluorescence spectral dynamics of dye molecules in solutions.	Comput. Phys. Commun.	2022	DBLP DOI BibTeX RDF
12	Clarice de Souza, Micael Oliveira, João Alfredo Bessa, Kelson Mota, Rosiane de Freitas	3D structural prediction, analysis and validation of Sars-Cov-2 protein molecules.	CLEI Electron. J.	2022	DBLP DOI BibTeX RDF
12	Andrew E. Blanchard, Mayanka Chandra Shekar, Shang Gao 0008, John Gounley, Isaac Lyngaas, Jens Glaser, Debsindhu Bhowmik	Automating Genetic Algorithm Mutations for Molecules Using a Masked Language Model.	IEEE Trans. Evol. Comput.	2022	DBLP DOI BibTeX RDF
12	Lokendra Chouhan, Mohamed-Slim Alouini	Rescaled Brownian Motion of Molecules and Devices in Three-Dimensional Multiuser Mobile Molecular Communication Systems.	IEEE Trans. Wirel. Commun.	2022	DBLP DOI BibTeX RDF
12	Modjtaba Ghorbani, Mardjan Hakimi-Nezhaad	Analytical discussion on Sugammadex molecules by means of graph invariants.	J. Appl. Math. Comput.	2022	DBLP DOI BibTeX RDF
12	Tingyue Xie, Ping Wang, Cuifeng Tian, Guozheng Zhao, Jianfeng Jia, Chaozheng He, Chenxu Zhao, Haishun Wu	The Investigation of Adsorption Behavior of Gas Molecules on FeN3-Doped Graphene.	J. Sensors	2022	DBLP DOI BibTeX RDF
12	Steve Scheiner	On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds.	J. Comput. Chem.	2022	DBLP DOI BibTeX RDF
12	Zi Li, Yong Yang, Tianlv Xu, Herbert Früchtl, Tanja Van Mourik, Martin J. Paterson, Yasuteru Shigeta, Steven R. Kirk, Samantha Jenkins	Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation.	J. Comput. Chem.	2022	DBLP DOI BibTeX RDF
12	Brandon D. Walker, Chengwen Liu, Elizabeth Wait, Pengyu Y. Ren	Automation of AMOEBA polarizable force field for small molecules: Poltype 2.	J. Comput. Chem.	2022	DBLP DOI BibTeX RDF
12	Irén Simkó, Kalyani Chordiya, Attila G. Császár, Mousumi Upadhyay Kahaly, Tamás Szidarovszky	A quantum-chemical perspective on the laser-induced alignment and orientation dynamics of the CH3X (X = F, Cl, Br, I) molecules.	J. Comput. Chem.	2022	DBLP DOI BibTeX RDF