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Digital Discovery
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May 9, 2025
Paddy: an evolutionary optimization algorithm for chemical systems and spaces
Armen G Beck, Sanjay Iyer, Jonathan Fine, et al.
Digital Discovery
|
August 18, 2025
Tango*: constrained synthesis planning using chemically informed value functions
Daniel Armstrong, Zlatko Jončev, Jeff Guo, et al.
Digital Discovery
|
September 8, 2025
Going beyond SMILES enumeration for data augmentation in generative drug discovery
Helena Brinkmann, Antoine Argante, Hugo Ter Steege, et al.
Digital Discovery
|
April 9, 2026
Learning potential energy surfaces of hydrogen atom transfer reactions in peptides
Marlen Neubert, Patrick Reiser, Frauke Gräter, et al.
Digital Discovery
|
March 23, 2026
Database utility for cyclovoltammetry knowledge (DUCK): unified platform for electrochemical data
Diego Garay-Ruiz, Sergio Pablo-García, Han Hao, et al.
Digital Discovery
|
April 3, 2026
NaviDiv: a web app for monitoring chemical diversity in generative molecular design
Mohammed Azzouzi, Thanapat Worakul, Clémence Corminboeuf
Digital Discovery
|
May 21, 2026
Molecular arms race classifier for decrypting venom peptide and ion channel interactions
Favour Achimba, Arezoo Bybordi, Mariam Gelashvili, et al.
Digital Discovery
|
May 11, 2026
Benchmarking physics-inspired machine learning models for transition metal complexes with diverse charge and spin states
Yuri Cho, Ksenia R Briling, Yannick Calvino Alonso, et al.
Digital Discovery
|
June 12, 2026
Text-to-flowsheet: an LLM-assisted pipeline for expert-level digitization and automated simulation of chemical processes
Jan-Frederic Laub, Luca Bosetti, André Bardow
Digital Discovery
|
September 12, 2022
Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfaces
Julia Westermayr, Shayantan Chaudhuri, Andreas Jeindl, et al.
Page
of 14
Search research articles
Search
Showing results (51-60 of 131) with videos related to
Sort By:
Page
of 14
Digital Discovery
|
May 9, 2025
Paddy: an evolutionary optimization algorithm for chemical systems and spaces
Armen G Beck, Sanjay Iyer, Jonathan Fine, et al.
Digital Discovery
|
August 18, 2025
Tango*: constrained synthesis planning using chemically informed value functions
Daniel Armstrong, Zlatko Jončev, Jeff Guo, et al.
Digital Discovery
|
September 8, 2025
Going beyond SMILES enumeration for data augmentation in generative drug discovery
Helena Brinkmann, Antoine Argante, Hugo Ter Steege, et al.
Digital Discovery
|
April 9, 2026
Learning potential energy surfaces of hydrogen atom transfer reactions in peptides
Marlen Neubert, Patrick Reiser, Frauke Gräter, et al.
Digital Discovery
|
March 23, 2026
Database utility for cyclovoltammetry knowledge (DUCK): unified platform for electrochemical data
Diego Garay-Ruiz, Sergio Pablo-García, Han Hao, et al.
Digital Discovery
|
April 3, 2026
NaviDiv: a web app for monitoring chemical diversity in generative molecular design
Mohammed Azzouzi, Thanapat Worakul, Clémence Corminboeuf
Digital Discovery
|
May 21, 2026
Molecular arms race classifier for decrypting venom peptide and ion channel interactions
Favour Achimba, Arezoo Bybordi, Mariam Gelashvili, et al.
Digital Discovery
|
May 11, 2026
Benchmarking physics-inspired machine learning models for transition metal complexes with diverse charge and spin states
Yuri Cho, Ksenia R Briling, Yannick Calvino Alonso, et al.
Digital Discovery
|
June 12, 2026
Text-to-flowsheet: an LLM-assisted pipeline for expert-level digitization and automated simulation of chemical processes
Jan-Frederic Laub, Luca Bosetti, André Bardow
Digital Discovery
|
September 12, 2022
Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfaces
Julia Westermayr, Shayantan Chaudhuri, Andreas Jeindl, et al.
Page
of 14