Related papers: Exploring the impacts of conformer selection metho…
Muon ionization cooling involves passing particles through solid or liquid absorbers. Careful simulations are required to design muon cooling channels. New features have been developed for inclusion in the transfer map code COSY Infinity to…
Hybrid quantum/molecular mechanics (QM/MM) models play a pivotal role in molecular simulations. These models provide a balance between accuracy, surpassing pure MM models, and computational efficiency, offering advantages over pure QM…
Water (H$_2$O) is one of the most abundant molecules in the universe and is found in a wide variety of astrophysical environments. Rotational transitions in H$_2$O + H$_2$O collisions are important in modeling environments rich in water…
Generating a novel and optimized molecule with desired chemical properties is an essential part of the drug discovery process. Failure to meet one of the required properties can frequently lead to failure in a clinical test which is costly.…
Spin-crossover (SCO) metal-organic frameworks (MOFs) hold great promise for sensing, spintronics, and gas-related applications, however, only a small number of SCO-active examples are known among the thousands of MOFs already synthesized.…
Many motion planning algorithms for automated driving require estimating the probability of collision (POC) to account for uncertainties in the measurement and estimation of the motion of road users. Common POC estimation techniques often…
The use of generative models to sample equilibrium distributions of many-body systems, as first demonstrated by Boltzmann Generators, has attracted substantial interest due to their ability to produce unbiased and uncorrelated samples in…
Time-dependent close-coupling calculations of the ionization and excitation cross section for antiproton collisions with molecular hydrogen ions are performed in an impact-energy range from 0.5 keV to 10 MeV. The Born-Oppenheimer and…
Predicting the outcome of liquid droplet collisions is an extensively studied phenomenon but the current physics based models for predicting the outcomes are poor (accuracy $\approx 43\%$). The key weakness of these models is their limited…
Studying evolutionary correlations in alignments of homologous sequences by means of an inverse Potts model has proven useful to obtain residue-residue contact energies and to predict contacts in proteins. The quality of the results depend…
Optimizing a target function over the space of organic molecules is an important problem appearing in many fields of applied science, but also a very difficult one due to the vast number of possible molecular systems. We propose an…
Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…
Automated identification of protein conformational states from simulation of an ensemble of structures is a hard problem because it requires teaching a computer to recognize shapes. We adapt the naive Bayes classifier from the machine…
Most existing criteria derived from progenitor properties of core-collapse supernovae are not very accurate in predicting explosion outcomes. We present a novel look at identifying the explosion outcome of core-collapse supernovae using a…
Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann…
Recent advances in the use of High-Resolution Cross-Correlation Spectroscopy (HRCCS) to detect molecular species in exoplanet atmospheres, presents a new challenge for the accuracy of reference spectroscopic line lists. While parent…
The single-centre convergent close-coupling approach to ion-atom collisions has been extended to model collisions involving arbitrary multi-electron atoms and partially stripped ions. This is accomplished by generating a set of target…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
We use the recently introduced independent-atom-model pixel counting method to calculate proton-impact net ionization cross sections for a large class of biologically relevant systems including pyrimidines, purines, amino acids, and…
Demand for high-performance, robust, and safe autonomous systems has grown substantially in recent years. These objectives motivate the desire for efficient safety-theoretic reasoning that can be embedded in core decision-making tasks such…