Search results for "molecules"

Hits ?▲	Authors	Title	Venue	Year	Link
12	Yasemin Yesiltepe, Niranjan Govind, Thomas O. Metz, Ryan S. Renslow	An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
12	Maxime Langevin, Rodolphe Vuilleumier, Marc Bianciotto	Explaining and avoiding failure modes in goal-directed generation of small molecules.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
12	Vishan Kumar Gupta	Toxicity detection of small drug molecules of the mitochondrial membrane potential signalling pathway using bagging-based ensemble learning.	Int. J. Data Min. Bioinform.	2022	DBLP DOI BibTeX RDF
12	Haoyan Huo, Matthias Rupp	Unified representation of molecules and crystals for machine learning.	Mach. Learn. Sci. Technol.	2022	DBLP DOI BibTeX RDF
12	Søren Ager Meldgaard, Jonas Köhler 0001, Henrik Lund Mortensen, Mads-Peter V. Christiansen, Frank Noé, Bjørk Hammer	Generating stable molecules using imitation and reinforcement learning.	Mach. Learn. Sci. Technol.	2022	DBLP DOI BibTeX RDF
12	Kasra Asnaashari, Roman V. Krems	Gradient domain machine learning with composite kernels: improving the accuracy of PES and force fields for large molecules.	Mach. Learn. Sci. Technol.	2022	DBLP DOI BibTeX RDF
12	Carl Poelking, Felix A. Faber, Bingqing Cheng	BenchML: an extensible pipelining framework for benchmarking representations of materials and molecules at scale.	Mach. Learn. Sci. Technol.	2022	DBLP DOI BibTeX RDF
12	Marc Baaden	Deep inside molecules - digital twins at the nanoscale.	Virtual Real. Intell. Hardw.	2022	DBLP DOI BibTeX RDF
12	Garima Sharma, Rohit Shukla, Tiratha Raj Singh	Identification of small molecules against the NMDAR: an insight from virtual screening, density functional theory, free energy landscape and molecular dynamics simulation-based findings.	Netw. Model. Anal. Health Informatics Bioinform.	2022	DBLP DOI BibTeX RDF
12	Mehmet Tardu, Fatih Rahim	Sirtuin6 Small Molecules.		2022	DOI RDF
12	Patrick Gebhardt, Xingyao Yu, Andreas Köhn, Michael Sedlmair	MolecuSense: Using Force-Feedback Gloves for Creating and Interacting with Ball-and-Stick Molecules in VR.	VINCI	2022	DBLP DOI BibTeX RDF
12	Ashley Jiayi Zhou, Chunbo He	Restoring MHC-I Molecules to Potentiate Immunotherapy in Uterine Cancer.	ICBIP	2022	DBLP DOI BibTeX RDF
12	Yuqi Fan, Chunbo He	STAT1 Regulates the Expression of MHC-I Class Molecules in Ovarian Cancer.	ICBIP	2022	DBLP DOI BibTeX RDF
12	Chaochao Wang, Zengdao Gu, Yin Zhang, Jingjie Sha	Screening of Short Single- and Double-stranded DNA Molecules Using Silicon Nitride Nanopores.	NEMS	2022	DBLP DOI BibTeX RDF
12	Chaoming Gu, Zhoubin Yu, Xiaojie Li, Xin Zhu, Zhen Cao, Zhi Ye, Chuanhong Jin, Yang Liu	Analysis of Single BSA Protein Molecules Using MoS2 Nanopores*.	NEMS	2022	DBLP DOI BibTeX RDF
12	Pengcheng Zhang, Guoqiang Gu, Zitong Yu, Xi Chen, Xiaoqin Huo, Lin Zeng, Yuye Wang, Yi Zhang, Hui Yang	Detection of Molecules Based on Enhanced Backscattering Effect in Microsphere Lens.	NEMS	2022	DBLP DOI BibTeX RDF
12	Jun-Chau Chien, Sam W. Baker, Katherine Gates, Ji-Won Seo, Amin Arbabian, H. Tom Soh	Wireless Monitoring of Small Molecules on a Freely-Moving Animal using Electrochemical Aptamer Biosensors.	BioCAS	2022	DBLP DOI 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	Marco Parriani, Franco Vecchiocattivi, Fernando Pirani, Stefano Falcinelli	Stereo-Dynamics of Autoionization Reactions Induced by Ne*(3P0, 2) Metastable Atoms with HCl and HBr Molecules: Experimental and Theoretical Study of the Reactivity Through Selective Collisional Angular Cones.	ICCSA (Workshops 2)	2022	DBLP DOI BibTeX RDF
12	Harjasnoor Kakkar, Berta Martínez-Bachs, Albert Rimola	An Ab Initio Computational Study of Binding Energies of Interstellar Complex Organic Molecules on Crystalline Water Ice Surface Models.	ICCSA (Workshops 2)	2022	DBLP DOI BibTeX RDF
12	Carl Edwards, Tuan Manh Lai, Kevin Ros, Garrett Honke, Kyunghyun Cho, Heng Ji	Translation between Molecules and Natural Language.	EMNLP	2022	DBLP DOI BibTeX RDF
12	Alain B. Tchagang, Julio J. Valdés	Towards a Classification Scheme for Inferring the Atomic Composition of Drug-like Molecules from their Quantum Derived Electronic Properties.	CIBCB	2022	DBLP DOI BibTeX RDF
12	Sungsoo Ahn, Binghong Chen, Tianzhe Wang, Le Song	Spanning Tree-based Graph Generation for Molecules.	ICLR	2022	DBLP BibTeX RDF
12	Sudarshan S. Chawathe	Attribute Selection and Visualization for Classification for Small Molecules.	UEMCON	2022	DBLP DOI BibTeX RDF
12	Meng Liu, Youzhi Luo, Kanji Uchino, Koji Maruhashi, Shuiwang Ji	Generating 3D Molecules for Target Protein Binding.	ICML	2022	DBLP BibTeX RDF
12	Juhwan Noh, Dae-Woong Jeong, Kiyoung Kim, Sehui Han, Moontae Lee, Honglak Lee, Yousung Jung	Path-Aware and Structure-Preserving Generation of Synthetically Accessible Molecules.	ICML	2022	DBLP BibTeX RDF
12	Chen Li 0027, Chikashige Yamanaka, Kazuma Kaitoh, Yoshihiro Yamanishi	Transformer-based Objective-reinforced Generative Adversarial Network to Generate Desired Molecules.	IJCAI	2022	DBLP DOI BibTeX RDF
12	Dimitris Nasikas, Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis, Doros N. Theodorou, Niki Vergadou	Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules.	SETN	2022	DBLP DOI BibTeX RDF
12	Idris Arslan	Success stories of triterpenoid-based hybrid molecules as new promising anticancer agents: Triterpenoid-driven analogs.	ICBRA	2022	DBLP DOI BibTeX RDF
12	Andreas Mardt	Deep learning of the dynamics of complex systems with its applications to biochemical molecules.		2022	RDF
12	Anna Dawid	Quantum many-body physics with ultracold atoms and molecules: exact dynamics and machine learning		2022	RDF
12	Cyrille Merleau Nono Saha	From RNA folding to inverse folding: a computational study: Folding and design of RNA molecules		2022	RDF
12	Carlos M. R. Rocha, António J. C. Varandas	A general code for fitting global potential energy surfaces via CHIPR method: Direct-Fit Diatomic and tetratomic molecules.	Comput. Phys. Commun.	2021	DBLP DOI BibTeX RDF
12	Francesc Salvat, Aleksander Jablonski, Cedric J. Powell	elsepa - Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules (New Version Announcement).	Comput. Phys. Commun.	2021	DBLP DOI BibTeX RDF
12	Anton Kasprzhitskii, Georgy Lazorenko, Victor Yavna	XMHFL: Software for calculating excited and ionized states of molecules by X-ray.	SoftwareX	2021	DBLP DOI BibTeX RDF
12	Zhengxiang Zhang, Haibin Zhou, Dongsheng Liu, Feng Zhao, Wentao Li, Chao Tang	The Effect of Nano-Silica Modified With Silane Coupling Agents on the Diffusion Behavior of Water Molecules in Palm Oil Based on Molecular Simulation.	IEEE Access	2021	DBLP DOI BibTeX RDF
12	Motomichi Tashiro, Yutaka Imamura, Michio Katouda	De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network.	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	Bastien Casier, Mauricio Chagas da Silva, Michael Badawi, Fabien Pascale, Tomás Bucko, Sébastien Lebègue, Dario Rocca	Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
12	Bernardino Tirri, Gloria Mazzone, Alistar Ottochian, Jérôme Gomar, Umberto Raucci, Carlo Adamo, Ilaria Ciofini	A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
12	Martin Mrovec, J. A. Berger	A diagonalization-free optimization algorithm for solving Kohn-Sham equations of closed-shell molecules.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
12	Sadisha Nanayakkara, Yunwen Tao, Elfi Kraka	Comment on "Exploring nature and predicting strength of hydrogen bonds: A correlation analysis between atoms-in-molecules descriptors, binding energies, and energy components of symmetry-adapted perturbation theory".	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
12	Santiago Alonso-Gil	MonteCarbo: A software to generate and dock multifunctionalized ring molecules.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
12	Nityananda Sahu, Jeremy O. Richardson, Robert Berger	Instanton calculations of tunneling splittings in chiral molecules.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
12	Gabriel I. Pagola, Marta B. Ferraro, Patricio F. Provasi, Stefano Pelloni, Paolo Lazzeretti	Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
12	Andrei V. Kuznetsov, V. I. Vainer, Yu. M. Volkova, L. E. Kartashov	Motility disorders and disintegration into separate cells of Trichoplax sp. H2 in the presence of Zn2+ ions and L-cysteine molecules: A systems approach.	Biosyst.	2021	DBLP DOI BibTeX RDF
12	Hai-Cheng Yi, Zhu-Hong You, Zhen-Hao Guo, De-Shuang Huang, Keith C. C. Chan	Learning Representation of Molecules in Association Network for Predicting Intermolecular Associations.	IEEE ACM Trans. Comput. Biol. Bioinform.	2021	DBLP DOI BibTeX RDF
12	Jordan N. Ehrman, Victoria T. Lim, Caitlin C. Bannan, Nam Thi, Daisy Y. Kyu, David L. Mobley	Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
12	Iva Lukac, Paul G. Wyatt, Ian H. Gilbert, Fabio Zuccotto	Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital method.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
12	Shujie Fan, Hristo Nedev, Ranjit Vijayan, Bogdan I. Iorga, Oliver Beckstein	Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
12	Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, K. Friedemann Schmidt, Stefan Güssregen, Stefan M. Kast	Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
12	Basak Koca Findik, Zeynep Pinar Haslak, Evrim Arslan, Viktorya Aviyente	SAMPL7 blind challenge: quantum-mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
12	Ki Hwan Kim	Outliers in SAR and QSAR: 3. Importance of considering the role of water molecules in protein-ligand interactions and quantitative structure-activity relationship studies.	J. Comput. Aided Mol. Des.	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	Enrique Maciá	Synchronized Oscillations in Double-Helix B-DNA Molecules with Mirror-Symmetric Codons.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Taimin Yang, Steve Waitschat, Andrew Kentaro Inge, Norbert Stock, Xiaodong Zou, Hongyi Xu	A Comparison of Structure Determination of Small Organic Molecules by 3D Electron Diffraction at Cryogenic and Room Temperature.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Shigeyuki Yamada, Akito Nishizawa, Kazuki Kobayashi, Keigo Yoshida, Masato Morita, Tomohiro Agou, Takaaki Hosoya, Hiroki Fukumoto, Tsutomu Konno	Unsymmetrical Hexafluorocyclopentene-Linked Twisted π-Conjugated Molecules as Dual-State Emissive Luminophores.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Raffaella Ferraccioli	Progress on the Stereoselective Synthesis of Chiral Molecules Based on Metal-Catalyzed Dynamic Kinetic Resolution of Alcohols with Lipases.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Thomas M. Mellor, Sergei N. Yurchenko, Per Jensen	Artificial Symmetries for Calculating Vibrational Energies of Linear Molecules.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Michael C. Corballis	How Asymmetries Evolved: Hearts, Brains, and Molecules.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Elena Molteni, Giovanni Onida, Matteo Ceccarelli, Giancarlo Cappellini	Ab Initio Spectroscopic Investigation of Pharmacologically Relevant Chiral Molecules: The Cases of Avibactam, Cephems, and Idelalisib as Benchmarks for Antibiotics and Anticancer Drugs.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Dino Habibovic, Wilhelm Becker, Dejan B. Milosevic	Symmetries and Selection Rules of the Spectra of Photoelectrons and High-Order Harmonics Generated by Field-Driven Atoms and Molecules.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Thomas Noblet, Laurent Dreesen, Abderrahmane Tadjeddine, Christophe Humbert	Spatial Dependence of the Dipolar Interaction between Quantum Dots and Organic Molecules Probed by Two-Color Sum-Frequency Generation Spectroscopy.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Vaska Petakova, Miroslava Nedyalkova, Joanna Stoycheva, Alia Tadjer, Julia Romanova	The Interplay between Diradical Character and Stability in Organic Molecules.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Pavel V. Nesterov, Vladimir V. Shilovskikh, Alexander D. Sokolov, Vladislav V. Gurzhiy, Alexander S. Novikov 0002, Alexandra A. Timralieva, Elena V. Belogub, Nikolay Kondratyuk, Nikita D. Orekhov, Ekaterina V. Skorb	Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate.	Symmetry	2021	DBLP DOI BibTeX RDF
12	Rafael Mamede, Bruno Simões de-Almeida, Mengyao Chen, Qing-You Zhang, João Aires-de-Sousa	Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Lucian Chan, Geoffrey R. Hutchison, Garrett M. Morris	Understanding Ring Puckering in Small Molecules and Cyclic Peptides.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Veselina Marinova, Laurence Dodd, Song-Jun Lee, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio	Identifying Conformational Isomers of Organic Molecules in Solution via Unsupervised Clustering.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Kazuma Kaitoh, Yoshihiro Yamanishi	TRIOMPHE: Transcriptome-Based Inference and Generation of Molecules with Desired Phenotypes by Machine Learning.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Bruno Cuevas-Zuviría, Luis Fernández Pacios	Machine Learning of Analytical Electron Density in Large Molecules Through Message-Passing.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Adam C. Mater, Michelle L. Coote	Explainable Molecular Sets: Using Information Theory to Generate Meaningful Descriptions of Groups of Molecules.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	José Jiménez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider	Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Carles Martí, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel 0001, Stephan N. Steinmann	DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Mayk C. Ramos, Bruno A. C. Horta	Drug-Loading Capacity of PAMAM Dendrimers Encapsulating Quercetin Molecules: A Molecular Dynamics Study with the 2016H66 Force Field.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Matevz Pesek, Andraz Juvan, Jure Jakos, Janez Kosmrlj, Matija Marolt, Martin Gazvoda	Database Independent Automated Structure Elucidation of Organic Molecules Based on IR, 1H NMR, 13C NMR, and MS Data.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Norberto Sánchez-Cruz, José L. Medina-Franco	Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Kei Takedomi, Masateru Ohta, Toru Ekimoto, Mitsunori Ikeguchi	Effect of Water Molecules on the Activating S810L Mutation of the Mineralocorticoid Receptor.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Raghad Al-Jarf, Alex G. C. de Sá, Douglas E. V. Pires, David B. Ascher	pdCSM-cancer: Using Graph-Based Signatures to Identify Small Molecules with Anticancer Properties.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Marc J. Cawkwell, Alexandra C. Burch, Suyana R. Ferreira, Nicholas Lease, Virginia W. Manner	Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation of Explosive Molecules from Density Functional Tight Binding Theory.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Pingshi Yu, Alistair J. Sterling, Jotun Hein	A Novel Automated Screening Method for Combinatorially Generated Small Molecules.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Mario Prejanò, Isabella Romeo, Maria Antonietta La Serra, Nino Russo, Tiziana Marino	Computational Study Reveals the Role of Water Molecules in the Inhibition Mechanism of LAT1 by 1, 2, 3-Dithiazoles.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
12	Fernando Chirigati	Computationally designing synthesizable molecules.	Nat. Comput. Sci.	2021	DBLP DOI BibTeX RDF
12	Chengkun Wu, Xiao-Chen Zhang, Zhi-Jiang Yang, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao 0001	Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules.	Briefings Bioinform.	2021	DBLP DOI BibTeX RDF
12	Qing Ye, Xin Chai, Dejun Jiang 0002, Liu Yang, Chao Shen, Xujun Zhang, Dan Li 0013, Dong-Sheng Cao 0001, Tingjun Hou	Identification of active molecules against Mycobacterium tuberculosis through machine learning.	Briefings Bioinform.	2021	DBLP DOI BibTeX RDF
12	Shutao Mei, Fuyi Li, Dongxu Xiang, Rochelle Ayala, Pouya Faridi, Geoffrey I. Webb, Patricia T. Illing, Jamie Rossjohn, Tatsuya Akutsu, Nathan P. Croft, Anthony W. Purcell, Jiangning Song	Anthem: a user customised tool for fast and accurate prediction of binding between peptides and HLA class I molecules.	Briefings Bioinform.	2021	DBLP DOI BibTeX RDF
12	Max Franz, Jeffrey V. Wong, Metin Can Siper, Christian Dallago, John M. Giorgi, Emek Demir, Chris Sander, Gary D. Bader	A flexible search system for high-accuracy identification of biological entities and molecules.	J. Open Source Softw.	2021	DBLP DOI BibTeX RDF
12	Jarrod R. McClean	From Molecules to Quantum Computers: A Research Retrospective.	Comput. Sci. Eng.	2021	DBLP DOI BibTeX RDF
12	John S. H. Danial, Raed Shalaby, Katia Cosentino, Marwa M. Mahmoud, Fady Medhat, David Klenerman, Ana J. Garcia Saez	DeepSinse: deep learning-based detection of single molecules.	Bioinform.	2021	DBLP DOI BibTeX RDF
12	Olivier Mailhot, Rafael Najmanovich	The NRGTEN Python package: an extensible toolkit for coarse-grained normal mode analysis of proteins, nucleic acids, small molecules and their complexes.	Bioinform.	2021	DBLP DOI BibTeX RDF
12	Fergus Imrie, Anthony R. Bradley, Charlotte M. Deane	Generating property-matched decoy molecules using deep learning.	Bioinform.	2021	DBLP DOI BibTeX RDF
12	Oscar Méndez-Lucio, Mazen Ahmad, Ehecatl Antonio del Rio-Chanona, Jörg Kurt Wegner	A geometric deep learning approach to predict binding conformations of bioactive molecules.	Nat. Mach. Intell.	2021	DBLP DOI BibTeX RDF
12	Carl Poelking, Felix A. Faber, Bingqing Cheng	BenchML: an extensible pipelining framework for benchmarking representations of materials and molecules at scale.	CoRR	2021	DBLP BibTeX RDF
12	Simon Axelrod, Eugene Shakhnovich, Rafael Gómez-Bombarelli	Excited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential.	CoRR	2021	DBLP BibTeX RDF
12	Logan T. Ward, Jenna A. Bilbrey, Sutanay Choudhury, Neeraj Kumar, Ganesh Sivaraman	Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19.	CoRR	2021	DBLP BibTeX RDF
12	Zhi Hong, J. Gregory Pauloski, Logan T. Ward, Kyle Chard, Ben Blaiszik, Ian T. Foster	AI- and HPC-enabled Lead Generation for SARS-CoV-2: Models and Processes to Extract Druglike Molecules Contained in Natural Language Text.	CoRR	2021	DBLP BibTeX RDF
12	Gihan Panapitiya, Michael Girard, Aaron Hollas, Vijay Murugesan, Wei Wang, Emily Saldanha	Predicting Aqueous Solubility of Organic Molecules Using Deep Learning Models with Varied Molecular Representations.	CoRR	2021	DBLP BibTeX RDF
12	Pavol Drotár, Arian Rokkum Jamasb, Ben Day, Catalina Cangea, Pietro Liò	Structure-aware generation of drug-like molecules.	CoRR	2021	DBLP BibTeX RDF
12	Kirill Karpov, Artem Mitrofanov, Vadim Korolev, Valery Tkachenko	Size doesn't matter: predicting physico- or biochemical properties based on dozens of molecules.	CoRR	2021	DBLP BibTeX RDF
12	Talha Bin Masood, Signe Sidwall Thygesen, Mathieu Linares, Alexei I. Abrikosov, Vijay Natarajan, Ingrid Hotz	Visual Analysis of Electronic Densities and Transitions in Molecules.	CoRR	2021	DBLP BibTeX RDF
12	Matthew Ragoza, Tomohide Masuda, David Ryan Koes	Generating 3D Molecules Conditional on Receptor Binding Sites with Deep Generative Models.	CoRR	2021	DBLP BibTeX RDF