相关论文: Exploring molecular assembly as a biosignature usi…
We present a deep machine learning (ML) approach to constraining cosmological parameters with multi-wavelength observations of galaxy clusters. The ML approach has two components: an encoder that builds a compressed representation of each…
A vast majority of mass spectrometry data remains uncharacterized, leaving much of its biological and chemical information untapped. Recent advances in machine learning have begun to address this gap, particularly for tasks such as spectral…
Understanding protein dynamics are essential for deciphering protein functional mechanisms and developing molecular therapies. However, the complex high-dimensional dynamics and interatomic interactions of biological processes pose…
Super-resolution microscopy, or nanoscopy, enables the use of fluorescent-based molecular localization tools to study molecular structure at the nanoscale level in the intact cell, bridging the mesoscale gap to classical structural biology…
Mass spectrometry, especially so-called tandem mass spectrometry, is commonly used to assess the chemical diversity of samples. The resulting mass fragmentation spectra are representations of molecules of which the structure may have not…
Recent innovations from machine learning allow for data unfolding, without binning and including correlations across many dimensions. We describe a set of known, upgraded, and new methods for ML-based unfolding. The performance of these…
The ultimate goal of astrobiology is to determine the distribution and diversity of life in the universe. But as the word "biosignature" suggests, what will be detected is not life itself, but an observation implicating a particular process…
The quest to find extraterrestrial life is a critical scientific endeavor with civilization-level implications. Icy moons in our solar system are promising targets for exploration because their liquid oceans make them potential habitats for…
Molecular fingerprints are significant cheminformatics tools to map molecules into vectorial space according to their characteristics in diverse functional groups, atom sequences, and other topological structures. In this paper, we set out…
The characterization of extrasolar earth-like atmospheres for biosignatures remains one of the most compelling and elusive challenges in astronomy. Coronagraphy, nulling interferometry and free-flying occulters have been advanced as…
Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe…
The search for evidence of past life on Mars presents a tremendous challenge that requires the usage of very advanced robotic technologies to overcome it. Current digital microscopic imagers and spectrometers used for astrobiological…
As computer scientists working in bioinformatics/computational biology, we often face the challenge of coming up with an algorithm to answer a biological question. This occurs in many areas, such as variant calling, alignment, and assembly.…
The simulated self-assembly of molecular building blocks into functional complexes is a key area of study in computational biology and materials science. Self-assembly simulations of proteins using physically-motivated potentials for…
Assessing the convergence of a biomolecular simulation is an essential part of any computational investigation. This is because many important quantities (e.g., free energy differences) depend on the relative populations of different…
Achieving high accuracy and precision in stellar parameter and chemical composition determinations is challenging in massive star spectroscopy. On one hand, the target selection for an unbiased sample build-up is complicated by several…
Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to create valuable new molecular entities, from small molecule…
Applying machine learning to biological sequences - DNA, RNA and protein - has enormous potential to advance human health, environmental sustainability, and fundamental biological understanding. However, many existing machine learning…
A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules. These features are evaluated by monitoring performance…
Biosignature gas detection is one of the ultimate future goals for exoplanet atmosphere studies. We have created a framework for linking biosignature gas detectability to biomass estimates, including atmospheric photochemistry and…