Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning

por Zhang, Yao, Lee, Alpha A.
Publicado 2019

Predicting materials properties without crystal structure: deep representation learning from stoichiometry

por Goodall, Rhys E. A., Lee, Alpha A.
Publicado 2020

Impedance-based forecasting of lithium-ion battery performance amid uneven usage

por Jones, Penelope K., Stimming, Ulrich, Lee, Alpha A.
Publicado 2022

Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction

por Robinson, Matthew C., Glen, Robert C., Lee, Alpha A.
Publicado 2020

Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias

por Kovács, Dávid Péter, McCorkindale, William, Lee, Alpha A.
Publicado 2021

Fluctuation-induced force in homogeneous isotropic turbulence

por Spandan, Vamsi, Putt, Daniel, Ostilla-Mónico, Rodolfo, Lee, Alpha A.
Publicado 2020

Identifying degradation patterns of lithium ion batteries from impedance spectroscopy using machine learning

por Zhang, Yunwei, Tang, Qiaochu, Zhang, Yao, Wang, Jiabin, Stimming, Ulrich, Lee, Alpha A.
Publicado 2020

Rapid discovery of stable materials by coordinate-free coarse graining

por Goodall, Rhys E. A., Parackal, Abhijith S., Faber, Felix A., Armiento, Rickard, Lee, Alpha A.
Publicado 2022

Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction

por Schwaller, Philippe, Laino, Teodoro, Gaudin, Théophile, Bolgar, Peter, Hunter, Christopher A., Bekas, Costas, Lee, Alpha A.
Publicado 2019

Mechanistic insight into the chemical treatments of monolayer transition metal disulfides for photoluminescence enhancement

por Li, Zhaojun, Bretscher, Hope, Zhang, Yunwei, Delport, Géraud, Xiao, James, Lee, Alpha, Stranks, Samuel D., Rao, Akshay
Publicado 2021

Learning the molecular grammar of protein condensates from sequence determinants and embeddings

por Saar, Kadi L., Morgunov, Alexey S., Qi, Runzhang, Arter, William E., Krainer, Georg, Lee, Alpha A., Knowles, Tuomas P. J.
Publicado 2021

Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed de novo design model

por Morris, Aaron, McCorkindale, William, Consortium, The COVID Moonshot, Drayman, Nir, Chodera, John D., Tay, Savaş, London, Nir, Lee, Alpha A.
Publicado 2021

Accelerating antiviral drug discovery: lessons from COVID-19

por von Delft, Annette, Hall, Matthew D., Kwong, Ann D., Purcell, Lisa A., Saikatendu, Kumar Singh, Schmitz, Uli, Tallarico, John A., Lee, Alpha A.
Publicado 2023

Turning high-throughput structural biology into predictive inhibitor design

por Saar, Kadi L., McCorkindale, William, Fearon, Daren, Boby, Melissa, Barr, Haim, Ben-Shmuel, Amir, London, Nir, von Delft, Frank, Chodera, John D., Lee, Alpha A.
Publicado 2023

Data-driven discovery of molecular photoswitches with multioutput Gaussian processes

por Griffiths, Ryan-Rhys, Greenfield, Jake L., Thawani, Aditya R., Jamasb, Arian R., Moss, Henry B., Bourached, Anthony, Jones, Penelope, McCorkindale, William, Aldrick, Alexander A., Fuchter, Matthew J., Lee, Alpha A.
Publicado 2022

Expanding the Repertoire of Low‐Molecular‐Weight Pentafluorosulfanyl‐Substituted Scaffolds

por Jose, Arathy, Guest, Daniel, LeGay, Remi, Tizzard, Graham J., Coles, Simon J., Derveni, Mariliza, Wright, Edward, Marrison, Lester, Lee, Alpha A., Morris, Aaron, Robinson, Matt, von Delft, Frank, Fearon, Daren, Koekemoer, Lizbé, Matviuk, Tetiana, Aimon, Anthony, Schofield, Christopher J., Malla, Tika R., London, Nir, Greenland, Barnaby W., Bagley, Mark C., Spencer, John, The Covid Moonshot Consortium
Publicado 2022