相关论文: Automated construction of molecular active spaces …

Spatial (dataflow) computer architectures can mitigate the control and performance overhead of classical von Neumann architectures such as traditional CPUs. Driven by the popularity of Machine Learning (ML) workloads, spatial devices are…

Robotic imitation learning has advanced from solving static tasks to addressing dynamic interaction scenarios, but testing and evaluation remain costly and challenging due to the need for real-time interaction with dynamic environments. We…

Living systems balance energetic efficiency with the capacity for path-dependent effects. We introduce Tangential Action Spaces (TAS), a geometric framework that models embodied agents as hierarchies of manifolds linked by projections from…

An active space variational calculation of the 2-electron reduced density matrix (2-RDM) is derived and implemented where the active orbitals are correlated within the pair approximation. The pair approximation considers only doubly…

We introduce an efficient and robust method to compute alchemical free energy differences, resulting from the application of multiple walker Adaptive Biasing Force (ABF) in conjunction with strongly damped Langevin $\lambda$-dynamics.…

Autonomous Underwater Vehicles (AUVs) need to operate for days without human intervention and thus must be able to do efficient and reliable task planning. Unfortunately, efficient task planning requires deliberately abstract domain models…

Open-Vocabulary Segmentation (OVS) methods are capable of performing semantic segmentation without relying on a fixed vocabulary, and in some cases, without training or fine-tuning. However, OVS methods typically require a human in the loop…

Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…

Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…

Accurate geometric modeling of the aortic valve from 3D CT images is essential for biomechanical analysis and patient-specific simulations to assess valve health or make a preoperative plan. However, it remains challenging to generate…

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution…

In recent years, a few multiple-resolution modelling strategies have been proposed, in which functionally relevant parts of a biomolecule are described with atomistic resolution, while the remainder of the system is concurrently treated…

The study of molecular dynamics simulations is largely facilitated by analysis and visualization toolsets. However, these toolsets are often designed for specific use cases and those only, while scripting extensions to such toolsets is…

Here we propose the Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoencoders to enhance sampling in molecular simulations. RAVE…

We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any…

Fragment Molecular Orbital (FMO) calculations provide a framework to speed up quantum mechanical calculations and so can be used to explore structure-energy relationships in large and complex biomolecular systems. These calculations are…

We describe a highly robust method, applicable to both electromagnetic and matter-wave beams, that can produce a beam consisting of a lattice of orbital angular momentum (OAM) states coupled to a two-level system. We also define efficient…

First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, specially for heavy elements and/or…

Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…

We present the AMBiT software package for general atomic structure calculations. This software implements particle-hole configuration interaction with many-body perturbation theory (CI+MBPT) for fully relativistic calculations of atomic…