Search results for "chemistry"

Hits ?▲	Authors	Title	Venue	Year	Link
12	Jinho Chang, Jong Chul Ye	Molecular Structure-Property Co-Trained Foundation Model for In Silico Chemistry.	CoRR	2022	DBLP DOI BibTeX RDF
12	Grigorii V. Smirnov-Pinchukov, Tamara Molyarova, Dmitry A. Semenov, Vitaly V. Akimkin, Sierk van Terwisga, Riccardo Francheschi, Thomas Henning	Machine learning-accelerated chemistry modeling of protoplanetary disks.	CoRR	2022	DBLP DOI BibTeX RDF
12	Vipul Mann, Venkat Venkatasubramanian	AI-driven Hypernetwork of Organic Chemistry: Network Statistics and Applications in Reaction Classification.	CoRR	2022	DBLP DOI BibTeX RDF
12	Hatem Helal, Jesun Firoz, Jenna A. Bilbrey, Mario Michael Krell, Tom Murray, Ang Li 0006, Sotiris S. Xantheas, Sutanay Choudhury	Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry.	CoRR	2022	DBLP DOI BibTeX RDF
12	Paulo A. F. Rezeck, Luiz Chaimowicz	Chemistry-Inspired Pattern Formation with Robotic Swarms.	CoRR	2022	DBLP DOI BibTeX RDF
12	Riley J. Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik	Bayesian optimization with known experimental and design constraints for chemistry applications.	CoRR	2022	DBLP DOI BibTeX RDF
12	Eric Cancès, Geneviève Dusson, Gaspard Kemlin, Laurent Vidal	On basis set optimisation in quantum chemistry.	CoRR	2022	DBLP DOI BibTeX RDF
12	Aki Takahashi, Anirudh Allam, Simona Onori	Second-life Lithium-ion batteries: A chemistry-agnostic and scalable health estimation algorithm.	CoRR	2022	DBLP DOI BibTeX RDF
12	Jan Hermann, James S. Spencer, Kenny Choo, Antonio Mezzacapo, W. Matthew C. Foulkes, David Pfau, Giuseppe Carleo, Frank Noé	Ab-initio quantum chemistry with neural-network wavefunctions.	CoRR	2022	DBLP DOI BibTeX RDF
12	Lutz Bornmann, Robin Haunschild	Empirical analysis of recent temporal dynamics of research fields: Annual publications in chemistry and related areas as an example.	CoRR	2022	DBLP BibTeX RDF
12	Daniel Probst	Social and environmental impact of recent developments in machine learning on biology and chemistry research.	CoRR	2022	DBLP DOI BibTeX RDF
12	Iliya Miralavy, Wolfgang Banzhaf	An Artificial Chemistry Implementation of a Gene Regulatory Network.	CoRR	2022	DBLP DOI BibTeX RDF
12	Ingrid von Glehn, James S. Spencer, David Pfau	A Self-Attention Ansatz for Ab-initio Quantum Chemistry.	CoRR	2022	DBLP DOI BibTeX RDF
12	Amol Salunkhe, Dwyer Deighan, Paul E. DesJardin, Varun Chandola	ChemTab: A Physics Guided Chemistry Modeling Framework.	CoRR	2022	DBLP BibTeX RDF
12	Signe Sidwall Thygesen, Daniel Witschard, Andreas Kerren, Talha Bin Masood, Ingrid Hotz	Designing Feature Vector Representations: A case study from Chemistry.	CoRR	2022	DBLP DOI BibTeX RDF
12	Masaru Kuno, Mary Prorok, Shubin Zhang, Huy Huynh, Thurston Miller	Deciphering the US News and World Report Ranking of US Chemistry Graduate Programs.	Scientometrics	2022	DBLP DOI BibTeX RDF
12	Thomas Heinze, Joel Emanuel Fuchs	National and organizational patterns of Nobel laureate careers in physiology/medicine, physics, and chemistry.	Scientometrics	2022	DBLP DOI BibTeX RDF
12	Juan Miguel Arrazola, Olivia Di Matteo, Nicolás Quesada, Soran Jahangiri, Alain Delgado, Nathan Killoran	Universal quantum circuits for quantum chemistry.	Quantum	2022	DBLP DOI BibTeX RDF
12	Pablo A. M. Casares, Roberto Campos, M. A. Martin-Delgado	TFermion: A non-Clifford gate cost assessment library of quantum phase estimation algorithms for quantum chemistry.	Quantum	2022	DBLP DOI BibTeX RDF
12	Z. Yonel, K. Kuningas, Praveen Sharma, Mary Dutton, Z. Jalal, Paul Cockwell, Jonathan Webber, P. Narendran, T. Dietrich, I. L. C. Chapple	Concordance of three point of care testing devices with clinical chemistry laboratory standard assays and patient-reported outcomes of blood sampling methods.	BMC Medical Informatics Decis. Mak.	2022	DBLP DOI BibTeX RDF
12	Aamir Mehmood, Sadia Nawab, Yanjing Wang 0003, Aman Chandra Kaushik, Dong-Qing Wei	Discovering potent inhibitors against the Mpro of the SARS-CoV-2. A medicinal chemistry approach.	Comput. Biol. Medicine	2022	DBLP DOI BibTeX RDF
12	Hang Li, Pan Gao, Jiang Zhang, Zhiyuan Liu, Hai Wei, Kai Wen, Shijie Wei, Gui-Lu Long 0001	BQ-Chem: A Quantum Software Program for Chemistry Simulation Based on the Full Quantum Eigensolver Algorithm.	Quantum Eng.	2022	DBLP DOI BibTeX RDF
12	Louis Dressler, Hendrik Nicolai, Senda Agrebi, Florian Ries, Amsini Sadiki	Computation of Entropy Production in Stratified Flames Based on Chemistry Tabulation and an Eulerian Transported Probability Density Function Approach.	Entropy	2022	DBLP DOI BibTeX RDF
12	Yang Jiao, Shenghan Zhang, Yu Tan	Thermodynamic Analysis and Crystallographic Properties of MFe2O4, MCr2O4 and MAl2O4 (M = Fe, Ni, Zn) Formed on Structural Materials in Pressurized Water Reactor Primary Circuit under Zinc and Zinc-aluminum Water Chemistry.	Entropy	2022	DBLP DOI BibTeX RDF
12	S. Monteverde, Mark G. Healy, Dave O'Leary, Eve Daly, Oisín Callery	Management and rehabilitation of peatlands: The role of water chemistry, hydrology, policy, and emerging monitoring methods to ensure informed decision making.	Ecol. Informatics	2022	DBLP DOI BibTeX RDF
12	Corinne Grac, Agnès Braud, Pierre Gançarski, Agnès Herrmann, Florence Le Ber	Comparing the physico-chemistry dynamics of running waters (North-East of France) based on sequence clustering.	Ecol. Informatics	2022	DBLP DOI BibTeX RDF
12	Ban-Peng Cao, Changhao Dai, Xuejun Wang, Qiang Xiao 0005, Dacheng Wei	Ultrasensitive and Regenerative Transistor Sensor Based on Dynamic Covalent Chemistry.	Sensors	2022	DBLP DOI BibTeX RDF
12	Louis Plyer, Gilles Marcou, Céline Perves, Rachel Schurhammer, Alexandre Varnek	Implementation of a soft grading system for chemistry in a Moodle plugin.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
12	Daniela Dolciami, Eloy D. Villasclaras-Fernández, Christos C. Kannas, Mirco Meniconi, Bissan Al-Lazikani, Albert A. Antolin	canSAR chemistry registration and standardization pipeline.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
12	Jonas Schaub, Julian Zander, Achim Zielesny, Christoph Steinbeck	Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK).	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
12		Section C: Biology and Medicine Section D: Chemistry and Physics.	J. Comput. Methods Sci. Eng.	2022	DBLP BibTeX RDF
12	Leslaw K. Bieniasz, Sean McKee, Brian D. Sleeman	A generalized Jaeger ℐ(0, 1;t) integral, resulting from mathematical modelling in electroanalytical chemistry.	J. Comput. Appl. Math.	2022	DBLP DOI BibTeX RDF
12	Ross Irwin, Spyridon Dimitriadis, Jiazhen He, Esben Jannik Bjerrum	Chemformer: a pre-trained transformer for computational chemistry.	Mach. Learn. Sci. Technol.	2022	DBLP DOI BibTeX RDF
12	Somesh Mohapatra, Joyce An, Rafael Gómez-Bombarelli	Chemistry-informed macromolecule graph representation for similarity computation, unsupervised and supervised learning.	Mach. Learn. Sci. Technol.	2022	DBLP DOI BibTeX RDF
12	Tahereh Dehdarirad	Can the presence of an author photograph and biography have an impact on article citations? The case of chemistry and chemical engineering.	Quant. Sci. Stud.	2022	DBLP DOI BibTeX RDF
12	Christian Guzman, Matthew L. Dawson, Mario Acosta, Oriol Jorba, Eduardo César, Carlos Pérez, Kim Serradell	Chemistry Across Multiple Phases (CAMP) - GPU Linear solver update.		2022	DOI RDF
12	S. M. Blinder	Mathematics, Physics & Chemistry with the Wolfram Language		2022	DOI RDF
12	Martina A. Rau, Miranda Zahn	Nonverbal Collaboration on Perceptual Learning Activities with Chemistry Visualizations.	AIED (2)	2022	DBLP DOI BibTeX RDF
12	Joel P. Beier, Martina A. Rau	Embodied Learning with Physical and Virtual Manipulatives in an Intelligent Tutor for Chemistry.	AIED (1)	2022	DBLP DOI BibTeX RDF
12	Hatem Fakhruldeen, Gabriella Pizzuto, Jakub Glowacki, Andrew Ian Cooper	ARChemist: Autonomous Robotic Chemistry System Architecture.	ICRA	2022	DBLP DOI BibTeX RDF
12	Daniel Ben Zaken, Abdelwahab Hamam, Doga Demirel	User Movement for Safety Training in a Virtual Chemistry Lab.	HCI (17)	2022	DBLP DOI BibTeX RDF
12	Patrick Fiorenza, Corrado Bongiorno, Angelo Alberto Messina, Mario Saggio, Filippo Giannazzo, Fabrizio Roccaforte	SiO2/4H-SiC interfacial chemistry as origin of the threshold voltage instability in power MOSFETs.	IRPS	2022	DBLP DOI BibTeX RDF
12	Hoang-Minh Le, Gia-Huy Nguyen, Viet-Tham Huynh, Minh-Kha Le, Minh-Triet Tran, Tam V. Nguyen 0002, Thanh Ngoc-Dat Tran	Chemisim: A Web-based VR Simulator for Chemistry Experiments.	ISMAR Adjunct	2022	DBLP DOI BibTeX RDF
12	Johannes Josef Schneider, Alessia Faggian, William David Jamieson, Mathias Sebastian Weyland, Jin Li 0025, Oliver Castell, Hans-Georg Matuttis, David Anthony Barrow, Aitor Patiño Diaz, Lorena Cebolla Sanahuja, Silvia Holler, Federica Casiraghi, Martin Michael Hanczyc, Dandolo Flumini, Peter Eggenberger Hotz, Rudolf Marcel Füchslin	Artificial Chemistry Performed in an Agglomeration of Droplets with Restricted Molecule Transfer.	WIVACE	2022	DBLP DOI BibTeX RDF
12	Md. Mustafizur Rahman, Arafat Ahmed, Md. Abdullah-Al-Jubair, Md. Ruhul Amin, Rafiul Hasan Bondhon	AR Lab/Practical Simulation Book for Physics Chemistry & Computer Science.	ICCA	2022	DBLP DOI BibTeX RDF
12	Allyson Grace Yu	Challenges and Opportunities in Creating an Accessible Web Application for Learning Organic Chemistry.	ASSETS	2022	DBLP DOI BibTeX RDF
12	Sandra Monica Câmara Olim, Valentina Nisi, Elisa Rubegni	Periodic Fable Augmenting Chemistry with Technology, Characters and Storytelling.	IDC	2022	DBLP DOI BibTeX RDF
12	Wei Jiang, Qiang Xu, Hui Ding	Research on Named Entity Recognition in Inorganic Chemistry Based on Bert-BiLSTM-CRF.	ICBDT	2022	DBLP DOI BibTeX RDF
12	Guna Sekhar Gedela, Joe Bobby, Nirav Bhatt	Chemistry Inspired Molecular Representation for Property Prediction.	COMAD/CODS	2022	DBLP DOI BibTeX RDF
12	Ibragim E. Suleimenov, Yelizaveta S. Vitulyova, Dina B. Shaltykova, Dinara K. Matrassulova, Akhat S. Bakirov	Pattern recognition methods as a base of development of new instruments for investigations in physical chemistry.	ESSE	2022	DBLP DOI BibTeX RDF
12	Dmitry A. Fedorov, Matthew Otten, Byeol Kang, Anouar Benali, Salman Habib, Stephen K. Gray, Yuri Alexeev	Quantum Resource Estimation for Quantum Chemistry Algorithms.	QCE	2022	DBLP DOI BibTeX RDF
12	Meenambika Gowrishankar, Jerimiah Wright, Daniel Claudino, Phillip C. Lotshaw, Thien Nguyen, Alex McCaskey, Travis S. Humble	Numerical Simulations of Noisy Quantum Circuits for Computational Chemistry.	QCE	2022	DBLP DOI BibTeX RDF
12	Trevor J. Brokowski, Farhan T. Chowdhury, Luke D. Smith, Pedro Alvarez, Samarth Sandeep, Clarice D. Aiello	Spin Chemistry Simulation via Hybrid-Quantum Machine Learning.	QCE	2022	DBLP DOI BibTeX RDF
12	Entisar Alhadi Al Ghawail, Sadok Ben Yahia	Using the E-Learning Gamification Tool Kahoot! to Learn Chemistry Principles in the Classroom.	KES	2022	DBLP DOI BibTeX RDF
12	Amol Salunkhe, Dwyer Deighan, Paul E. DesJardin, Varun Chandola	ChemTab: A Physics Guided Chemistry Modeling Framework.	ICCS (1)	2022	DBLP DOI BibTeX RDF
12	Sergio Zappoli, Erika Scavetta	Facing the Didactic Emergency During Covid-19 Pandemic in an Analytical Chemistry Laboratory.	HELMeTO	2022	DBLP DOI BibTeX RDF
12	León F. Austria-Melo, Jorge Cuellar-Castillo, Abdiel Ambriz Hernández, Cristian Montiel, Diego A. Fabila-Bustos, Macaria Hernández-Chávez	Comparison of development and characteristics of several educational tools in augmented reality for visualization of 3D models difficult to understand. Chemistry application case.	ENC	2022	DBLP DOI BibTeX RDF
12	Rohit Goswami	Wailord: Parsers and Reproducibility for Quantum Chemistry.	SciPy	2022	DBLP DOI BibTeX RDF
12	Simon Schafheitle, Antoinette Weibel, Alice Rickert	Exploring the Chemistry of Datafication Control - Pathways for a Trust-Enabling Use of Smart Workplace Technology.	HICSS	2022	DBLP BibTeX RDF
12	Taisei Mori, Ibuki Kawamata, Satoshi Murata	Self-replication and Mutation of Polymeric Molecules Simulated by Simplified Chemistry.	CANDARW	2022	DBLP DOI BibTeX RDF
12	Luca Mancini, Emília Valença Ferreira de Aragão, Gianmarco Vanuzzo	A Theoretical Investigation of the Reactions of N(2D) and CN with Acrylonitrile and Implications for the Prebiotic Chemistry of Titan.	ICCSA (Workshops 2)	2022	DBLP DOI BibTeX RDF
12	Sevag Gharibian, François Le Gall	Dequantizing the Quantum singular value transformation: hardness and applications to Quantum chemistry and the Quantum PCP conjecture.	STOC	2022	DBLP DOI BibTeX RDF
12	Wanwan Li	Creative Molecular Model Design for Chemistry Edutainment.	ICETC	2022	DBLP DOI BibTeX RDF
12	Honghui Shang, Li Shen 0001, Yi Fan, Zhiqian Xu 0005, Chu Guo, Jie Liu, Wenhao Zhou, Huan Ma, Rongfen Lin, Yuling Yang, Fang Li, Zhuoya Wang, Yunquan Zhang, Zhenyu Li	Large-Scale Simulation of Quantum Computational Chemistry on a New Sunway Supercomputer.	SC	2022	DBLP DOI BibTeX RDF
12	Angélica Lizeth Sánchez-López, Luis Marcelo Lozano-Sánchez, Alejandro Parra-Córdova, Janet Castañeda-Sedano, Jackeline Iturbe Ek	Implementation of hybrid chemistry labs as a learning strategy in post-COVID times.	EDUCON	2022	DBLP DOI BibTeX RDF
12	Jules Leguy	Recherche combinatoire guidée par apprentissage artificiel en chimie moléculaire. (Combinatorial search lead by machine learning for molecular chemistry).		2022	RDF
12	Christoph Udo Gertig, Lorenz Fleitmann, Carl Hemprich, Janik Hense, André Bardow, Kai Leonhard	CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry.	Comput. Chem. Eng.	2021	DBLP DOI BibTeX RDF
12	Mario Piris, Ion Mitxelena	DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry.	Comput. Phys. Commun.	2021	DBLP DOI BibTeX RDF
12	Katharina Boguslawski, Aleksandra Leszczyk, Artur Nowak, Filip Brzek, Piotr Szymon Zuchowski, Dariusz Kedziera, Pawel Tecmer	Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics.	Comput. Phys. Commun.	2021	DBLP DOI BibTeX RDF
12	Joshua Lee Padgett, Yusup Geldiyev, Sakshi Gautam, Wenjing Peng, Yehia Mechref, Akif I. Ibraguimov	Object classification in analytical chemistry via data-driven discovery of partial differential equations.	Comput. Math. Methods	2021	DBLP DOI BibTeX RDF
12	Ting Xue	Chemistry course network teaching based on key information search and big data cloud platform.	J. Intell. Fuzzy Syst.	2021	DBLP DOI BibTeX RDF
12	Wenyan Nie	Construction of network open teaching platform of analytical chemistry based on facial recognition and artificial intelligence.	J. Intell. Fuzzy Syst.	2021	DBLP DOI BibTeX RDF
12	Robin Findlay Hendry	Elements and (first) principles in chemistry.	Synth.	2021	DBLP DOI BibTeX RDF
12	Serge Yan Landau, Ido Isler, Levana Dvash, Benny Shalmon, Amir Arnon, David Saltz	Estimating the Suitability for the Reintroduced Arabian Oryx (Oryx leucoryx, Pallas 1777) of Two Desert Environments by NIRS-Aided Fecal Chemistry.	Remote. Sens.	2021	DBLP DOI BibTeX RDF
12	Citra Ayu Dewi, Pahriah Pahriah, Ary Purmadi	The Urgency of Digital Literacy for Generation Z Students in Chemistry Learning.	Int. J. Emerg. Technol. Learn.	2021	DBLP DOI BibTeX RDF
12	Chattavut Peechapol	Investigating the Effect of Virtual Laboratory Simulation in Chemistry on Learning Achievement, Self-Efficacy, and Learning Experience.	Int. J. Emerg. Technol. Learn.	2021	DBLP DOI BibTeX RDF
12	Ahmed Ewais, Rami Hodrob, Mohammed Maree, Sirien Jaradat	Mobile Learning Application for Helping Pupils in Learning Chemistry.	Int. J. Interact. Mob. Technol.	2021	DBLP DOI BibTeX RDF
12	Wimbi Apriwanda N., Mangai Solomon Mahanan, Nor Hasniza Ibrahim, Johari Surif, Sharifa Osman, Muhammad Abd Hadi Bunyamin	Dual Mode Module as New Innovation in Learning Chemistry: Project Based Learning Oriented.	Int. J. Interact. Mob. Technol.	2021	DBLP DOI BibTeX RDF
12	Mangai Solomon Mahanan, Nor Hasniza Ibrahim, Johari Surif, Ken Nee Chee	AR Module for Learning Changes of Matter in Chemistry.	Int. J. Interact. Mob. Technol.	2021	DBLP DOI BibTeX RDF
12	Irmayanti Muis, Surjani Wonorahardjo, Endang Budiasih	Big Data Support for Problem Solving Method in Mass Spectrometry Topic in Modern Analytical Chemistry Course.	Int. J. Interact. Mob. Technol.	2021	DBLP DOI BibTeX RDF
12	Ken-Zen Chen, Shao-Chi Li	Sequential, typological, and academic dynamics of self-regulated learners: Learning analytics of an undergraduate chemistry online course.	Comput. Educ. Artif. Intell.	2021	DBLP DOI BibTeX RDF
12	Francesco Segatta, Artur Nenov, Daniel R. Nascimento, Niranjan Govind, Shaul Mukamel, Marco Garavelli	iSPECTRON: A simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
12	Andreì L. Tchougréeff, Evgeny Plekhanov, Richard Dronskowski	Solid-state quantum chemistry with ΘΦ (ThetaPhi): Spin-liquids, superconductors, and magnetic superstructures made computationally available.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
12	Nohad Gresh, David Perahia	Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules - Preliminary validations of a polarizable potential by ab initio quantum chemistry.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
12	Sara Tortorella, Emanuele Carosati, Giulia Sorbi, Giovanni Bocci, Simon Cross, Gabriele Cruciani, Loriano Storchi	Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
12	Toon Verstraelen, William Adams, Leila Pujal, Alireza Tehrani, Braden D. Kelly, Luis Macaya, Fanwang Meng, Michael Richer, Raymundo Hernández-Esparza, Xiaotian Derrick Yang, Matthew Chan, Taewon David Kim, Maarten Cools-Ceuppens, Valerii Chuiko, Esteban Vöhringer-Martinez, Paul W. Ayers, Farnaz Heidar-Zadeh	IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
12	Krishnamohan G. Prasanna, Rahul Sunil, Kapil Gupta, Seung-Cheol Lee	DJMol: An open-source modeling platform for computational chemistry and materials science with a Python interpreter.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
12	Yashar Najaflou, Kris Bubendorfer	Forming Dream Teams: A Chemistry-Oriented Approach in Social Networks.	IEEE Trans. Emerg. Top. Comput.	2021	DBLP DOI BibTeX RDF
12	Anikó Udvarhelyi, Stephane Rodde, Rainer Wilcken	ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
12	Michael Edmund Beck, Jacopo Negroni, Svend Matthiesen, Michael Kohnen, Christoph Riplinger	A binding mode hypothesis for prothioconazole binding to CYP51 derived from first principles quantum chemistry.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
12	Edwin C. Constable	Through a Glass Darkly - Some Thoughts on Symmetry and Chemistry.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Rifat Battaloglu, Yilmaz Simsek	On New Formulas of Fibonacci and Lucas Numbers Involving Golden Ratio Associated with Atomic Structure in Chemistry.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Ahmed Elshahhat, Berihan R. Elemary	Analysis for Xgamma Parameters of Life under Type-II Adaptive Progressively Hybrid Censoring with Applications in Engineering and Chemistry.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Mi-Song Dupuy, Gero Friesecke	Inversion Symmetry of Singular Values and a New Orbital Ordering Method in Tensor Train Approximations for Quantum Chemistry.	SIAM J. Sci. Comput.	2021	DBLP DOI BibTeX RDF
12	Johnatan Mucelini, Marcos G. Quiles, Ronaldo C. Prati, Juarez L. F. Da Silva	Correlation-Based Framework for Extraction of Insights from Quantum Chemistry Databases: Applications for Nanoclusters.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Maria Korshunova, Boris Ginsburg, Alexander Tropsha, Olexandr Isayev	OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Mahendra Awale, Jérôme Hert, Laura Guasch, Sereina Riniker, Christian Kramer	The Playbooks of Medicinal Chemistry Design Moves.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Luis Cesar de Azevedo, Gabriel A. Pinheiro, Marcos G. Quiles, Juarez L. F. Da Silva, Ronaldo C. Prati	Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Zoe Cournia, Thereza A. Soares, Habibah A. Wahab, Rommie E. Amaro	Advancing Women in Chemistry.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Ziteng Liu, Liqiang Lin, Qingqing Jia, Zheng Cheng, Yanyan Jiang 0001, Yanwen Guo 0001, Jing Ma	Transferable Multilevel Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multitask Learning.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF