Marcus Hanwell will present ‘The Open Chemistry Project: Tools for Computational Chemists’ at FOSDEM ’13 on Saturday, February 2nd, at 12:30 PM as part of the FOSS for Scientists track.
Abstract: As computational power increases, scientists are able to run larger and more accurate simulations. This is creating significant challenges in scientific research as the amount of data produced increases, previous analysis techniques become less useful. Worse still, if common formats cannot be agreed upon getting the output of one code into a suitable analysis tool can be difficult. This is where open source tools present a strong alternative to traditional software models.
This talk introduces some of the open source technology developed in the Open Chemistry project at Kitware. Recent advances in open source scientific visualization will be discussed, going from smaller chemical data sets such as those that can be analyzed by Avogadro, through to advanced visualization techniques available in the Visualization Toolkit, ParaView and Avogadro 2. The talk will also discuss MoleQueue, a tool for desktop high-performance computing integration, and MongoChem, a tool for desktop cheminformatics. The Open Chemistry applications integrate with one another using an open JSON-RPC based communication channel.
Bill Hoffman will present ‘Open Science, Open Software, and Reproducible Code’ on Sunday, February 3rd, 2013 at 4:00PM as part of the main track.
Abstract: Software has replaced mathematics as the modern language of Science claimed Edward Seidel the former director of the National Science Foundation Office of Cyberinfrastructure. However, unlike mathematical formulas which can be written and read by anyone with enough knowledge in the field, software can be hidden behind black boxes and proprietary walls. A March 2012 article in Nature found that more than 90% of papers published in science journals describing ‘landmark’ breakthroughs in preclinical cancer research, are not reproducible, and are thus just plain wrong.
In this talk Bill Hoffman CTO and founder of Kitware Inc., will talk about the importance open source software, open access publication, and open data play in the advancement of scientific knowledge. The scientific process is currently hindered by closed source software, closed data, and closed scientific research publications. Much of this research is funded by public dollars and governments are starting to move in the right direction by requiring the practice of open science. Moreover, commercial enterprises are recognizing the many compelling business reasons to support open source including agility, quality, and community-driven innovation.