default search action
Search dblp
Full-text search
- > Home
Please enter a search query
- case-insensitive prefix search: default
e.g., sig matches "SIGIR" as well as "signal" - exact word search: append dollar sign ($) to word
e.g., graph$ matches "graph", but not "graphics" - boolean and: separate words by space
e.g., codd model - boolean or: connect words by pipe symbol (|)
e.g., graph|network
Update May 7, 2017: Please note that we had to disable the phrase search operator (.) and the boolean not operator (-) due to technical problems. For the time being, phrase search queries will yield regular prefix search result, and search terms preceded by a minus will be interpreted as regular (positive) search terms.
Author search results
no matches
Venue search results
no matches
Refine list
refine by author
- no options
- temporarily not available
refine by venue
- no options
- temporarily not available
refine by type
- no options
- temporarily not available
refine by access
- no options
- temporarily not available
refine by year
- no options
- temporarily not available
Publication search results
found 128 matches
- 2024
- Hamza Biyuzan, Mohamed-Akram Masrour, Lucas Grandmougin, Frédéric Payan, Dominique Douguet:
SENSAAS-Flex: a joint optimization approach for aligning 3D shapes and exploring the molecular conformation space. Bioinform. 40(3) (2024) - Jiayi Xie, Hongfeng Li, Shaoyi Su, Jin Cheng, Qingrui Cai, Hanbo Tan, Lingyun Zu, Xiaobo Qu, Hongbin Han:
Quantitative analysis of molecular transport in the extracellular space using physics-informed neural network. Comput. Biol. Medicine 171: 108133 (2024) - Davide Boldini, Davide Ballabio, Viviana Consonni, Roberto Todeschini, Francesca Grisoni, Stephan A. Sieber:
Effectiveness of molecular fingerprints for exploring the chemical space of natural products. J. Cheminformatics 16(1): 35 (2024) - Maarten R. Dobbelaere, István Lengyel, Christian V. Stevens, Kevin M. Van Geem:
Geometric deep learning for molecular property predictions with chemical accuracy across chemical space. J. Cheminformatics 16(1): 99 (2024) - Maksim Kuznetsov, Fedor Ryabov, Roman Schutski, Rim Shayakhmetov, Yen-Chu Lin, Alex Aliper, Daniil Polykovskiy:
COSMIC: Molecular Conformation Space Modeling in Internal Coordinates with an Adversarial Framework. J. Chem. Inf. Model. 64(9): 3610-3620 (2024) - Yiwei Liu, Yiping Liu, Jiahao Yang, Xinyi Zhang, Li Wang, Xiangxiang Zeng:
Multi-Objective Molecular Design in Constrained Latent Space. IJCNN 2024: 1-8 - Anil Kamber, H. Birkan Yilmaz, Ali Emre Pusane, Tuna Tugcu:
Half-Space Modeling with Reflecting Surface in Molecular Communication. CoRR abs/2401.07282 (2024) - Jiayi Xie, Hongfeng Li, Jin Cheng, Qingrui Cai, Hanbo Tan, Lingyun Zu, Xiaobo Qu, Hongbin Han:
Quantitative Analysis of Molecular Transport in the Extracellular Space Using Physics-Informed Neural Network. CoRR abs/2401.12435 (2024) - Mohamed Amine Ketata, Nicholas Gao, Johanna Sommer, Tom Wollschläger, Stephan Günnemann:
Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space. CoRR abs/2406.10513 (2024) - 2023
- Nicolas Renaud:
QMCTorch: a PyTorch Implementation of Real-Space Quantum Monte Carlo Simulations of Molecular Systems. J. Open Source Softw. 8(91): 5472 (2023) - Xiang Zhuang, Qiang Zhang, Keyan Ding, Yatao Bian, Xiao Wang, Jingsong Lv, Hongyang Chen, Huajun Chen:
Learning Invariant Molecular Representation in Latent Discrete Space. NeurIPS 2023 - Paloma Gonzalez-Rojas, Andrew Emmel, Luis Martinez, Neil Malur, Gregory C. Rutledge:
Augmenting Control over Exploration Space in Molecular Dynamics Simulators to Streamline De Novo Analysis through Generative Control Policies. CoRR abs/2306.14705 (2023) - Eduardo E. M. Soares, Akihiro Kishimoto, Emilio Vital Brazil, Seiji Takeda, Hiroshi Kajino, Renato Cerqueira:
Improving Molecular Properties Prediction Through Latent Space Fusion. CoRR abs/2310.13802 (2023) - Xiang Zhuang, Qiang Zhang, Keyan Ding, Yatao Bian, Xiao Wang, Jingsong Lv, Hongyang Chen, Huajun Chen:
Learning Invariant Molecular Representation in Latent Discrete Space. CoRR abs/2310.14170 (2023) - Yun-Wen Mao, Roman V. Krems:
Efficient interpolation of molecular properties across chemical compound space with low-dimensional descriptors. CoRR abs/2311.15207 (2023) - (Withdrawn) On Accelerating Diffusion-based Molecular Conformation Generation in SE(3)-invariant Space. CoRR abs/2310.04915 (2023)
- 2022
- Jannis Born:
Accelerating Molecular Discovery with Generative Language Models: A journey through the chemical space. ETH Zurich, Zürich, Switzerland, 2022 - Yuwei Yang, Zhenxing Wu, Xiaojun Yao, Yu Kang, Tingjun Hou, Chang-Yu Hsieh, Huanxiang Liu:
Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation. J. Chem. Inf. Model. 62(13): 3191-3199 (2022) - Jian-Fu Zhu, Zhongkai Hao, Qi Liu, Yu Yin, Chengqiang Lu, Zhenya Huang, En-Hong Chen:
Towards Exploring Large Molecular Space: An Efficient Chemical Genetic Algorithm. J. Comput. Sci. Technol. 37(6): 1464-1477 (2022) - Luca A. Thiede, Mario Krenn, AkshatKumar Nigam, Alán Aspuru-Guzik:
Curiosity in exploring chemical spaces: intrinsic rewards for molecular reinforcement learning. Mach. Learn. Sci. Technol. 3(3): 35008 (2022) - Zhiyuan Chen, Xiaomin Fang, Zixu Hua, Yueyang Huang, Fan Wang, Hua Wu:
HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space. BIBM 2022: 315-321 - Zhen Zhou, Dhivya Srinivasan, Hongming Li, Ahmed Abdulkadir, Haochang Shou, Christos Davatzikos, Yong Fan:
Harmonization of multi-site functional connectivity measures in tangent space improves brain age prediction. Medical Imaging: Biomedical Applications in Molecular, Structural, and Functional Imaging 2022 - A. N. M. Nafiz Abeer, Nathan M. Urban, M. Ryan Weil, Francis J. Alexander, Byung-Jun Yoon:
Multi-Objective Latent Space Optimization of Generative Molecular Design Models. CoRR abs/2203.00526 (2022) - Lixue Cheng, Jiace Sun, Thomas F. Miller III:
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space. CoRR abs/2204.09831 (2022) - Gregory Schwing, Luigi Leonardo Palese, Ariel Fernández, Loren Schwiebert, Domenico L. Gatti:
Molecular dynamics without molecules: searching the conformational space of proteins with generative neural networks. CoRR abs/2206.04683 (2022) - Yan Xiang, Yu-Hang Tang, Zheng Gong, Hongyi Liu, Liang Wu, Guang Lin, Huai Sun:
Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecular Simulation. CoRR abs/2209.00514 (2022) - 2021
- Yongbeom Kwon, Juyong Lee:
MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES. J. Cheminformatics 13(1): 24 (2021) - Zi-Yi Yang, Li Fu, Ai-Ping Lu, Shao Liu, Tingjun Hou, Dong-Sheng Cao:
Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion. J. Cheminformatics 13(1): 86 (2021) - Jamie R. Nuñez, Monee Y. McGrady, Yasemin Yesiltepe, Ryan S. Renslow, Thomas O. Metz:
Correction to "Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets". J. Chem. Inf. Model. 61(5): 2509-2510 (2021) - Ziqiao Xu, Orrette R. Wauchope, Aaron T. Frank:
Navigating Chemical Space by Interfacing Generative Artificial Intelligence and Molecular Docking. J. Chem. Inf. Model. 61(11): 5589-5600 (2021)
skipping 98 more matches
loading more results
failed to load more results, please try again later
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
Unpaywalled article links
Add open access links from to the list of external document links (if available).
Privacy notice: By enabling the option above, your browser will contact the API of unpaywall.org to load hyperlinks to open access articles. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Unpaywall privacy policy.
Archived links via Wayback Machine
For web page which are no longer available, try to retrieve content from the of the Internet Archive (if available).
Privacy notice: By enabling the option above, your browser will contact the API of archive.org to check for archived content of web pages that are no longer available. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Internet Archive privacy policy.
Reference lists
Add a list of references from , , and to record detail pages.
load references from crossref.org and opencitations.net
Privacy notice: By enabling the option above, your browser will contact the APIs of crossref.org, opencitations.net, and semanticscholar.org to load article reference information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Crossref privacy policy and the OpenCitations privacy policy, as well as the AI2 Privacy Policy covering Semantic Scholar.
Citation data
Add a list of citing articles from and to record detail pages.
load citations from opencitations.net
Privacy notice: By enabling the option above, your browser will contact the API of opencitations.net and semanticscholar.org to load citation information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the OpenCitations privacy policy as well as the AI2 Privacy Policy covering Semantic Scholar.
OpenAlex data
Load additional information about publications from .
Privacy notice: By enabling the option above, your browser will contact the API of openalex.org to load additional information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the information given by OpenAlex.
retrieved on 2024-09-26 15:41 CEST from data curated by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint