By Lillian Chong, Department of Chemistry, University of Pittsburgh, USA The weighted ensemble (WE) path sampling strategy orchestrates multiple simulations in parallel with rigorous statistical resampling at fixed time intervals to maintain rigorous kinetics. WE simulations can be orders of magnitude more efficient than standard simulations in generating unbiased, atomically detailed pathways for rare […]
By Alina Schadwinkel, Spektrum der Wissenschaft Verlagsgesellschaft mbH, Heidelberg What the heck is a coronavirus ? How do I protect myself? How safe and effective are the new vaccines - and when will the pandemic finally be over? For more than a year, Sars-CoV-2 has dominated the media. People are demanding information. As quickly as […]
By Alán Aspuru-Guzik, Department of Chemistry and Department of Computer Science, University of Toronto, Canada The world is facing several time-sensitive issues ranging from climate change to the rapid degradation of our climate, as well as the emergence of new diseases like COVID-19. We need to rethink the way we do science and think of […]
By Warner Marzocchi, Unversity of Naples, Federico II, Italy Science is rooted in the concept that a model can be tested against independent observations and rejected when necessary. However, the problem of model testing becomes formidable when we consider natural "open" systems. Owing to their scale, complexity, and openness to interactions within a larger […]
By Yuji Sugita, RIKEN, Theoretical Molecular Science, Japan Molecular dynamics (MD) simulations of nano- and biomolecules are one of the most important techniques in computational science. Protein conformational changes and protein-ligand bindings are simulated with all-atom MD simulations to elucidate molecular mechanisms underlying these biological processes. Conventionally, we can perform MD simulations of a […]
Abstract: Learning faithful graph representations as sets of vertex embeddings has become a fundamental intermediary step in a wide range of machine learning applications. We propose the systematic use of symmetric spaces in representation learning, a class encompassing many of the previously used embedding targets. This enables us to introduce new methods for graph embeddings […]
By Eva Wolfangel, Journalist, Speaker, Moderator Immersive Media like Virtual Reality and Augmented Reality offer great possibilities for science communication and science journalism. But nevertheless journalists and communicators often fail to use this new technologies creatively and in to take advantage of the possibilities they offer. In this talk we will discover some amazing […]
By Frank Noé, Freie Universität Berlin, Fachbereich Mathematik und Informatik AI, and specifically deep ML methods have a profound impact on industry and information technology. But since recently AI methods are also changing the way we do science. In this talk I will present some of our recent efforts to build machine learning methods that […]
By Ruth Nussinov, National Cancer Institute, Center for Cancer Research, USA Over the last few years our work has aimed to reveal oncogenic mechanisms of key oncogenic proteins in the Ras signaling network, including Ras, Raf, PI3K, PTEN, and more. We aim to understand their activation mechanisms, mutations, and signaling. During the last year […]
