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Advanced observational facilities allow to trace back the chemical evolution of the Universe, on the one hand, from local objects of different ages and, secondly, by direct observations of redshifted objects. The chemical enrichment serves…
Forming a molecular candidate set that contains a wide range of potentially effective compounds is crucial to the success of drug discovery. While most databases and machine-learning-based generation models aim to optimize particular…
The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…
Several of NASA missions (TESS, JWST, WFIRST, etc.) and mission concepts (LUVOIR, HabEx, and OST) emphasize the exploration and characterization of exoplanets, and the study of the interstellar medium. We anticipate that a much broader set…
Spatial extent is a complicating factor in mathematical biology. The possibility that an action at point A cannot immediately affect what happens at point B creates the opportunity for spatial nonuniformity. This nonuniformity must change…
Computer experiments can emulate the physical systems, help computational investigations, and yield analytic solutions. They have been widely employed with many engineering applications (e.g., aerospace, automotive, energy systems.…
Accurately modeling the cold gas content in the universe is challenging for current theoretical models. We propose a new empirical model NeutralUniverseMachine for the evolution of HI and H$_2$ gas along with dark matter halos based on the…
We have developed a software library for chemical evolution simulations of galaxy formation under the simple stellar population (SSP) approximation. In this library, all of the necessary components concerning chemical evolution, such as…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
Numerical heating in particle-in-cell (PIC) codes currently precludes the accurate simulation of cold, relativistic plasma over long periods, severely limiting their applications in astrophysical environments. We present a spatially…
In recent years, there has been a growing demand to discern clusters of subjects in datasets characterized by a large set of features. Often, these clusters may be highly variable in size and present partial hierarchical structures. In this…
Proposals for near-term experiments in quantum chemistry on quantum computers leverage the ability to target a subset of degrees of freedom containing the essential quantum behavior, sometimes called the active space. This approximation…
Observations are an essential component of the simulation based studies on artificial-evolutionary systems (AES) by which entities are identified and their behavior is observed to uncover higher-level "emergent" phenomena. Because of the…
Evolutionary Computation is a branch of computer science with which, traditionally, High Energy Physics has fewer connections. Its methods were investigated in this field, mainly for data analysis tasks. These methods and studies are,…
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…
The concept of basic chemical models is introduced, which is new from the standpoint of the physics of nonideal atomic plasma. This concept is based on the requirement of full conformity of the expression for free energy in the chemical…
We present some preliminary results obtained with a new galactic chemodynamical tool under development. In the framework of non-instantaneous recycling approach, we follow the interactions due to star formation and feedback processes. One…
Almost all fields of science rely upon statistical inference to estimate unknown parameters in theoretical and computational models. While the performance of modern computer hardware continues to grow, the computational requirements for the…
Laboratory experiments play a key role in deciphering the chemistry of the interstellar medium (ISM) and the role that product complex organic molecules (COMs) may play in the origins of life. However, to date, most studies in experimental…
As data volumes continue to grow, clustering and outlier detection algorithms are becoming increasingly time-consuming. Classical index structures for neighbor search are no longer sustainable due to the "curse of dimensionality". Instead,…