no code implementations • 21 Oct 2021 • Steven Farrell, Murali Emani, Jacob Balma, Lukas Drescher, Aleksandr Drozd, Andreas Fink, Geoffrey Fox, David Kanter, Thorsten Kurth, Peter Mattson, Dawei Mu, Amit Ruhela, Kento Sato, Koichi Shirahata, Tsuguchika Tabaru, Aristeidis Tsaris, Jan Balewski, Ben Cumming, Takumi Danjo, Jens Domke, Takaaki Fukai, Naoto Fukumoto, Tatsuya Fukushi, Balazs Gerofi, Takumi Honda, Toshiyuki Imamura, Akihiko Kasagi, Kentaro Kawakami, Shuhei Kudo, Akiyoshi Kuroda, Maxime Martinasso, Satoshi Matsuoka, Henrique Mendonça, Kazuki Minami, Prabhat Ram, Takashi Sawada, Mallikarjun Shankar, Tom St. John, Akihiro Tabuchi, Venkatram Vishwanath, Mohamed Wahib, Masafumi Yamazaki, Junqi Yin
Scientific communities are increasingly adopting machine learning and deep learning models in their applications to accelerate scientific insights.
no code implementations • 23 Oct 2019 • Aaron D. Vose, Jacob Balma, Damon Farnsworth, Kaylie Anderson, Yuri K. Peterson
This manuscript presents results from training and testing using the entirety of BindingDB after cleaning; this includes a test set with 19, 708 X-ray structures and 247, 633 drugs, leading to 2, 708, 151 unique protein-ligand pairings.
no code implementations • 12 Jan 2019 • Aaron Vose, Jacob Balma, Alex Heye, Alessandro Rigazzi, Charles Siegel, Diana Moise, Benjamin Robbins, Rangan Sukumar
We propose a genetic algorithm (GA) for hyperparameter optimization of artificial neural networks which includes chromosomal crossover as well as a decoupling of parameters (i. e., weights and biases) from hyperparameters (e. g., learning rate, weight decay, and dropout) during sexual reproduction.