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This paper proposes a framework called Watts for implementing, comparing, and recombining open-ended learning (OEL) algorithms. Motivated by modularity and algorithmic flexibility, Watts atomizes the components of OEL systems to promote the…
Electronic structure simulation (ESS) has been used for decades to provide quantitative scientific insights on an atomistic scale, enabling advances in chemistry, biology, and materials science, among other disciplines. Following standard…
We propose a scheme to simulate the exciton energy transfer (EET) of photosynthetic complexes in a quantum superconducting circuit system. Our system is composed of two pairs of superconducting charge qubits coupled to two separated high-Q…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic, i.e., regardless of how modular its internal structure may…
Modern in-orbit satellites and other available remote sensing tools have generated a huge availability of public data waiting to be exploited in different formats hosted on different servers. In this context, ETL formalism becomes relevant…
Bitcoin has attracted everyone's attention and interest recently. Ethereum (ETH), a second generation cryptocurrency, extends Bitcoin's design by offering a Turing-complete programming language called Solidity to develop smart contracts.…
EAs.LiT is an e-assessment management and analysis software for which contextual requirements and usage scenarios changed over time. Based on these factors and further development activities, the decision was made to adopt a microservice…
We present TUNA, an open-source quantum chemistry program specifically designed for atoms and diatomic molecules. Within this narrow molecular domain, a broad and consistent set of electronic structure methods and calculation types is…
Inference-time computation techniques, analogous to human System 2 Thinking, have recently become popular for improving model performances. However, most existing approaches suffer from several limitations: they are modality-specific (e.g.,…
This paper describes ESPnet2-TTS, an end-to-end text-to-speech (E2E-TTS) toolkit. ESPnet2-TTS extends our earlier version, ESPnet-TTS, by adding many new features, including: on-the-fly flexible pre-processing, joint training with neural…
There are many science applications that require scalable task-level parallelism and support for flexible execution and coupling of ensembles of simulations. Most high-performance system software and middleware, however, are designed to…
A short review of correlated electrons in molecular systems has been performed. Main attention has been focussed on ET salts, which are the d=2 systems. They show the Mott transition in high temperatures and the transition from the…
In this paper we propose an explicit two-level conservative scheme based on a TE/TM like splitting of the field components in time. Its dispersion properties are adjusted to accelerator problems. It is simpler and faster than the implicit…
Mixture-of-Experts (MoE) architectures enable efficient scaling of large language models by activating only a subset of parameters per input. However, existing MoE models suffer from two critical limitations: (1) inefficient token-to-expert…
The Entity-Component-System (ECS) software design pattern, long used in game development, encourages a clean separation of identity (entities), data properties (components), and computational behaviors (systems). Programs written using the…
The development of new electronic structure methods is a very time consuming and error prone process when done by hand. SpinAdaptedSecondQuantization is an open-source Julia package we have developed for working with automated electronic…
Machine learning is rapidly accelerating materials and chemical discovery, but most current models target energies, forces, or selected molecular properties rather than the underlying many-body electronic structure. Learning…
Electrical Impedance Tomography (EIT) is a powerful imaging technique with diverse applications, e.g., medical diagnosis, industrial monitoring, and environmental studies. The EIT inverse problem is about inferring the internal conductivity…