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Physics-guided machine learning (PGML) has become a prevalent approach in studying scientific systems due to its ability to integrate scientific theories for enhancing machine learning (ML) models. However, most PGML approaches are tailored…

Federated Learning (FL) is a collaborative, privacy-preserving machine learning framework that enables multiple participants to train a single global model. However, the recent advent of powerful Large Language Models (LLMs) with tens to…

Large Language Models (LLMs) have demonstrated remarkable capabilities across various domains, including software development, education, and technical assistance. Among these, software development is one of the key areas where LLMs are…

We present PyFLOSIC, an open-source, general-purpose Python implementation of the Fermi-L\"owdin orbital self-interaction correction (FLO-SIC), which is based on the Python simulation of chemistry frame-work (PySCF) electronic structure and…

Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…

Unmanned aerial vehicles (UAVs) have numerous applications, but their efficient and optimal flight can be a challenge. Reinforcement Learning (RL) has emerged as a promising approach to address this challenge, yet there is no standardized…

This contribution is concerned with the following issue: can pretrained large language models (LLMs) be refined and customized to the point where they become virtual assistants helping experts with the effective use of a simulation tool? In…

Machine Learning Potentials (MLPs) can enable simulations of ab initio accuracy at orders of magnitude lower computational cost. However, their effectiveness hinges on the availability of considerable datasets to ensure robust…

Machine Learning (ML) techniques for Optimal Power Flow (OPF) problems have recently garnered significant attention, reflecting a broader trend of leveraging ML to approximate and/or accelerate the resolution of complex optimization…

Accurately modeling the protein fitness landscapes holds great importance for protein engineering. Recently, due to their capacity and representation ability, pre-trained protein language models have achieved state-of-the-art performance in…

Federated Learning (FL) has gained popularity for fine-tuning large language models (LLMs) across multiple nodes, each with its own private data. While LoRA has been widely adopted for parameter efficient federated fine-tuning, recent…

We present our latest advancements of machine-learned potentials (MLPs) based on the neuroevolution potential (NEP) framework introduced in [Fan et al., Phys. Rev. B 104, 104309 (2021)] and their implementation in the open-source package…

Force fields developed with machine learning methods in tandem with quantum mechanics are beginning to find merit, given their (i) low cost, (ii) accuracy, and (iii) versatility. Recently, we proposed one such approach, wherein, the…

Since the launch of ChatGPT, a powerful AI Chatbot developed by OpenAI, large language models (LLMs) have made significant advancements in both academia and industry, bringing about a fundamental engineering paradigm shift in many areas.…

The traditional approach in HEP analysis software is to loop over every event and every object via the ROOT framework. This method follows an imperative paradigm, in which the code is tied to the storage format and steps of execution. A…

Machine learning (ML) techniques are increasingly applied to decision-making and control problems in Cyber-Physical Systems among which many are safety-critical, e.g., chemical plants, robotics, autonomous vehicles. Despite the significant…

We introduce SeeMPS, a Python library dedicated to implementing tensor network algorithms based on the well-known Matrix Product States (MPS) and Quantized Tensor Train (QTT) formalisms. SeeMPS is implemented as a complete finite precision…

With the increased legislation around data privacy, federated learning (FL) has emerged as a promising technique that allows the clients (end-user) to collaboratively train deep learning (DL) models without transferring and storing the data…

Personalized Federated Learning (PFL) enables a collection of agents to collaboratively learn individual models without sharing raw data. We propose a new PFL approach in which each agent optimizes a weighted combination of all agents'…

Single molecule F\"orster resonance energy transfer (smFRET) is a powerful experimental technique for studying the properties of individual biological molecules in solution. However, as adoption of smFRET techniques becomes more widespread,…