no code implementations • 23 Jul 2024 • Rommie Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltran, Philip C. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard Bryce, Giovanni Bussi, Paolo Carloni, David Case, Andrea Cavalli, Chie-En A. Chang, Thomas E. Cheatham III, Margaret S. Cheung, Cris Chipot, Lillian T. Chong, Preeti Choudhary, Gerardo Andres Cisneros, Cecilia Clementi, Rosana Collepardo-Guevara, Peter Coveney, Roberto Covino, T. Daniel Crawford, Matteo Dal Peraro, Bert de Groot, Lucie Delemotte, Marco De Vivo, Jonathan Essex, Franca Fraternali, Jiali Gao, Josep Lluís Gelpí, Francesco Luigi Gervasio, Fernando Danilo Gonzalez-Nilo, Helmut Grubmüller, Marina Guenza, Horacio V. Guzman, Sarah Harris, Teresa Head-Gordon, Rigoberto Hernandez, Adam Hospital, Niu Huang, Xuhui Huang, Gerhard Hummer, Javier Iglesias-Fernández, Jan H. Jensen, Shantenu Jha, Wanting Jiao, William L. Jorgensen, Shina Caroline Lynn Kamerlin, Syma Khalid, Charles Laughton, Michael Levitt, Vittorio Limongelli, Erik Lindahl, Kresten Lindorff-Larsen, Sharon Loverde, Magnus Lundborg, Yun Lyna Luo, Francisco Javier Luque, Charlotte I. Lynch, Alexander MacKerell, Alessandra Magistrato, Siewert J. Marrink, Hugh Martin, J. Andrew McCammon, Kenneth Merz, Vicent Moliner, Adrian Mulholland, Sohail Murad, Athi N. Naganathan, Shikha Nangia, Frank Noe, Agnes Noy, Julianna Oláh, Megan O'Mara, Mary Jo Ondrechen, José N. Onuchic, Alexey Onufriev, Silvia Osuna, Anna R. Panchenko, Sergio Pantano, Carol Parish, Michele Parrinello, Alberto Perez, Tomas Perez-Acle, Juan R. Perilla, B. Montgomery Pettitt, Adriana Pietropalo, Jean-Philip Piquemal, Adolfo Poma, Matej Praprotnik, Maria J. Ramos, Pengyu Ren, Nathalie Reuter, Adrian Roitberg, Edina Rosta, Carme Rovira, Benoit Roux, Ursula Röthlisberger, Karissa Y. Sanbonmatsu, Tamar Schlick, Alexey K. Shaytan, Carlos Simmerling, Jeremy C. Smith, Yuji Sugita, Katarzyna Świderek, Makoto Taiji, Peng Tao, Irina G. Tikhonova, Julian Tirado-Rives, Inaki Tunón, Marc W. Van Der Kamp, David van der Spoel, Sameer Velankar, Gregory A. Voth, Rebecca Wade, Ariel Warshel, Valerie Vaissier Welborn, Stacey Wetmore, Chung F. Wong, Lee-Wei Yang, Martin Zacharias, Modesto Orozco
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations.
no code implementations • 13 Jul 2024 • Pedro R. A. S. Bassi, Andrea Cavalli, Sergio Decherchi
We found that it is possible to train a neural network with explanation (e. g by Layer Relevance Propagation, LRP) distillation only, and that the technique leads to high resistance to shortcut learning, surpassing group-invariant learning, explanation background minimization, and alternative distillation techniques.
1 code implementation • 16 Jan 2024 • Pedro R. A. S. Bassi, Sergio Decherchi, Andrea Cavalli
Representing a potentially massive training speed improvement over ISNet, the proposed architectures introduce LRP optimization into a gamut of applications that the original model cannot feasibly handle.
1 code implementation • Nature Communications 2024 • Pedro R. A. S. Bassi, Sergio S. J. Dertkigil, Andrea Cavalli
Features in images' backgrounds can spuriously correlate with the images' classes, representing background bias.
no code implementations • 29 Sep 2021 • Erika Gardini, Andrea Cavalli, Sergio Decherchi
One-class learning through deep architectures is a particularly challenging task; in this scenario the crasis of kernel methods and deep networks can represent a viable strategy to empower already effective methods.