SUBJECTS : Machine Learning | Automation | Artificial Intelligence | Chemistry | Robotics | Chemoinformatic
LATEST MANUSCRIPTS IN Digital Discovery
- Albert Sabadell-Rendón, Kamila Kaźmierczak, Santiago Morandi, Florian Euzenat, Daniel Curulla-Ferré, Núria López. Automated MUltiscale simulation environment. Digital discovery. 2023, 2 (6): 1721-1732
Cited : 2Read More - Jiajun Zhou, Austin Mroz, Kim E Jelfs. Deep generative design of porous organic cages a variational autoencoder. Digital discovery. 2023, 2 (6): 1925-1936Cited : 1Read More
- Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D Bocarsly, Andres M Bran, Stefan Bringuier, L Catherine Brinson, Kamal Choudhary, Defne Circi, Sam Cox, Wibe A de Jong, Matthew L Evans, Nicolas Gastellu, Jerome Genzling, María Victoria Gil, Ankur K Gupta, Zhi Hong, Alishba Imran, Sabine Kruschwitz, Anne Labarre, Jakub Lála, Tao Liu, Steven Ma, Sauradeep Majumdar, Garrett W Merz, Nicolas Moitessier, Elias Moubarak, Beatriz Mouriño, Brenden Pelkie, Michael Pieler, M. 14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon. Digital discovery. 2023, 2 (5): 1233-1250Cited : 52Read More
- Markus Orsi, Daniel Probst, Philippe Schwaller, Jean-Louis Reymond. Alchemical analysis of FDA approved drugs. Digital discovery. 2023, 2 (5): 1289-1296Cited : 1Read More
- Michael Walker, Gabriella Pizzuto, Hatem Fakhruldeen, Andrew I Cooper. Go with the flow: deep learning methods for autonomous viscosity estimations. Digital discovery. 2023, 2 (5): 1540-1547Cited : 1Read More
- Arsalan Hashemi, Reza Khakpour, Amir Mahdian, Michael Busch, Pekka Peljo, Kari Laasonen. Density functional theory and machine learning for electrochemical square-scheme prediction: an application to quinone-type molecules relevant to redox flow batteries. Digital discovery. 2023, 2 (5): 1565-1576Cited : 2Read More
- Xuan Zhou, Abhishek Khetan, Jie Zheng, Mark Huijben, René A J Janssen, Süleyman Er. Discovery of lead quinone cathode materials for Li-ion batteries. Digital discovery. 2023, 2 (4): 1016-1025Cited : 3Read More
- Nathalie Bugeja, Cameron Oliver, Nicole McGrath, Jake McGuire, Chunhui Yan, Felicity Carlysle-Davies, Marc Reid. Teaching old presumptive tests new digital tricks with computer vision for forensic applications. Digital discovery. 2023, 2 (4): 1143-1151Cited : 3Read More
- Joshua T Horton, Simon Boothroyd, Pavan Kumar Behara, David L Mobley, Daniel J Cole. A transferable double exponential potential for condensed phase simulations of small molecules. Digital discovery. 2023, 2 (4): 1178-1187Cited : 7Read More
- Alston Lo, Robert Pollice, AkshatKumar Nigam, Andrew D White, Mario Krenn, Alán Aspuru-Guzik. Recent advances in the self-referencing embedded strings (SELFIES) library. Digital discovery. 2023, 2 (4): 897-908Cited : 4Read More
- Alessandra Toniato, Jan P Unsleber, Alain C Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino, Markus Reiher. Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning. Digital discovery. 2023, 2 (3): 663-673Cited : 5Read More
- Evan Seitz, Joachim Frank, Peter Schwander. Beyond ManifoldEM: geometric relationships between manifold embeddings of a continuum of 3D molecular structures and their 2D projections. Digital discovery. 2023, 2 (3): 702-717Cited : 1Read More
- Oliver Schilter, Alain Vaucher, Philippe Schwaller, Teodoro Laino. Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions. Digital discovery. 2023, 2 (3): 728-735Cited : 10Read More
- Owen C Madin, Michael R Shirts. Using physical property surrogate models to perform accelerated multi-fidelity optimization of force field parameters. Digital discovery. 2023, 2 (3): 828-847Cited : 5Read More
- Andrew D White, Glen M Hocky, Heta A Gandhi, Mehrad Ansari, Sam Cox, Geemi P Wellawatte, Subarna Sasmal, Ziyue Yang, Kangxin Liu, Yuvraj Singh, Willmor J Peña Ccoa. Assessment of chemistry knowledge in large language models that generate code. Digital discovery. 2023, 2 (2): 368-376Cited : 37Read More
