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Search · four archives
10 papers · ranked by Valyu relevance
Kosuke Hamazaki, Hiroyoshi Iwata, Koji Tsuda
Differentiable programming frameworks like PyTorch and JAX revolutionized biological modeling. A foremost merit is that multiple components programmed separately can be put together so that the parameters are jointly optimized. Despite its proven value in agricultural applications, existing breeding simulators are…
Leonard Schmiester, Daniel Weindl, Jan Hasenauer
Unknown parameters of dynamical models are commonly estimated from experimental data. However, while various efficient optimization and uncertainty analysis methods have been proposed for quantitative data, methods for qualitative data are rare and suffer from bad scaling and convergence. Here, we propose an efficient…
Kazunori D Yamada
In the deep learning era, a gradient descent method is the most common method to optimize parameters of neural networks. Among various mathematical optimization methods, a gradient descent method is the most naive method. Although controlling a learning rate of the method is necessary for quick convergence, the…
Akhil Shajan, Madushanka Manathunga, Andreas Goetz, Kenneth Merz
Based on a series of energy minimizations with starting structures obtained from the Baker test set of 30 organic molecules, a comparison is made between various open source geometry optimization codes that are interfaced with the open-source QUantum Interaction Computational Kernel (QUICK) program for gradient and…
Akhil Shajan, Madushanka Manathunga, Andreas Goetz, Kenneth Merz
Based on a series of energy minimizations with starting structures obtained from the Baker test set of 30 organic molecules, a comparison is made between various open- source geometry optimization codes that are interfaced with the open-source QUantum Interaction Computational Kernel (QUICK) program for gradient and…
AKHIL SHAJAN, Madushanka Manathunga, Andreas Goetz, Kenneth Merz
Based on a series of energy minimizations with starting structures obtained from the Baker test set of 30 organic molecules, a comparison is made between various open-source geometry optimization codes that are interfaced with the open-source QUantum Interaction Computational Kernel (QUICK) program for gradient and…
Paul Stapor, Leonard Schmiester, Christoph Wierling, Bodo M.H. Lange + 2 more
Quantitative dynamical models are widely used to study cellular signal processing. A critical step in modeling is the estimation of unknown model parameters from experimental data. As model sizes and datasets are steadily growing, established parameter optimization approaches for mechanistic models become…
Philippe A. Robert, Henrik Jönsson, Michael Meyer-Hermann
The modelling of biological systems often consists into differential equation models that need to be fitted to experimental data. During this complex process, the practical experience of the biologist and the theoretical abstraction of the modeller require back-and-forth refinements of the model, design of new…
Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor
We present a new algorithm for the optimization of molecular structures to saddle points on the potential energy surface using a redundant internal coordinate system. This algorithm automates the procedure of defining the internal coordinate system, including the handling of linear bending angles, e.g. through the…
Riley Hickman, Priyansh Parakh, Austin Cheng, Qianxiang Ai + 3 more
Experiment planning algorithms are a required component of autonomous platforms for scientific discovery. Selecting a suitable optimization algorithm for a novel application is an important yet difficult choice a researcher has to make based on past empirical performance on similar tasks. To facilitate the evaluation…