AI-assisted molecular property prediction has become a promising technique in early-stage drug discovery and materials design in recent years. However, due to high-cost and complex wet-lab experiments, real-world molecules usually experience the issue of scarce annotations, leading to limited labeled data for effective supervised AI model learning. In light of this, few-shot molecular property prediction (FSMPP) has emerged as an expressive paradigm that enables learning from only a few labeled examples. Despite rapidly growing attention, existing FSMPP studies remain fragmented, without a coherent framework to capture methodological advances and domain-specific challenges. In this work, we present the first comprehensive and systematic survey of few-shot molecular property prediction. We begin by analyzing the few-shot phenomenon in molecular datasets and highlighting two core challenges: (1) cross-property generalization under distribution shifts, where each task corresponding to each property, may follow a different data distribution or even be inherently weakly related to others from a biochemical perspective, requiring the model to transfer knowledge across heterogeneous predi
The application of knowledge from quantum physics to computer science, which we call \doubleq{quantum informatics}, is driving the development of new technologies, such as quantum computing and quantum key distribution. Researchers in physics education have recognized the promise and significance of teaching quantum informatics in schools, and various teaching methods are being developed, researched and applied. Although quantum informatics is equally relevant to computer science education, little research has been done on how to teach it with a focus on computer science concepts and knowledge. In this study, we position quantum informatics within Denning's Great Principles of Computing and propose Quantum Informatics Standards for secondary schools.
The rapid growth of data-driven materials research has made it necessary to develop systematically designed, open databases of material properties. However, there are few open databases for polymeric materials compared to other material systems such as inorganic crystals. To this end, we developed RadonPy, the world-first open-source Python library for fully automated all-atom classical molecular dynamics (MD) simulations. For a given polymer repeating unit, the entire process of molecular modeling, equilibrium and nonequilibrium MD calculations, and property calculations can be conducted fully automatically. In this study, 15 different properties, including the thermal conductivity, density, specific heat capacity, thermal expansion coefficients, and refractive index, were calculated for more than 1,000 unique amorphous polymers. The calculated properties were compared and validated systematically with experimental values from PoLyInfo. During the high-throughput data production, eight amorphous polymers with extremely high thermal conductivities, exceeding 0.4 W/mK, were identified, including six polymers with unreported thermal conductivities. These polymers were found to have a
Rapid and reliable qualification of advanced materials remains a bottleneck in industrial manufacturing, particularly for heterogeneous structures produced via non-conventional additive manufacturing processes. This study introduces a novel framework that links microstructure informatics with a range of expert characterization knowledge using customized and hybrid vision-language representations (VLRs). By integrating deep semantic segmentation with pre-trained multi-modal models (CLIP and FLAVA), we encode both visual microstructural data and textual expert assessments into shared representations. To overcome limitations in general-purpose embeddings, we develop a customized similarity-based representation that incorporates both positive and negative references from expert-annotated images and their associated textual descriptions. This allows zero-shot classification of previously unseen microstructures through a net similarity scoring approach. Validation on an additively manufactured metal matrix composite dataset demonstrates the framework's ability to distinguish between acceptable and defective samples across a range of characterization criteria. Comparative analysis reveals
Medical imaging informatics is a rapidly growing field that combines the principles of medical imaging and informatics to improve the acquisition, management, and interpretation of medical images. This chapter introduces the basic concepts of medical imaging informatics, including image processing, feature engineering, and machine learning. It also discusses the recent advancements in computer vision and deep learning technologies and how they are used to develop new quantitative image markers and prediction models for disease detection, diagnosis, and prognosis prediction. By covering the basic knowledge of medical imaging informatics, this chapter provides a foundation for understanding the role of informatics in medicine and its potential impact on patient care.
This chapter provides a summary of the activities and results of the European Network For Gender Balance in Informatics (EUGAIN, EU COST Action CA19122). The main aim and objective of the network is to improve gender balance in informatics at all levels, from undergraduate and graduate studies to participation and leadership both in academia and industry, through the creation of a European network of colleagues working at the forefront of the efforts for gender balance in informatics in their countries and research communities.
Materials informatics, data-enabled investigation, is a "fourth paradigm" in materials science research after the conventional empirical approach, theoretical science, and computational research. Materials informatics has two essential ingredients: fingerprinting materials proprieties and the theory of statistical inference and learning. We have researched the organic semiconductor's enigmas through the materials informatics approach. By applying diverse neural network topologies, logical axiom, and inferencing information science, we have developed data-driven procedures for novel organic semiconductor discovery for the semiconductor industry and knowledge extraction for the materials science community. We have reviewed and corresponded with various algorithms for the neural network design topology for the materials informatics dataset.
Large AI models, or foundation models, are models recently emerging with massive scales both parameter-wise and data-wise, the magnitudes of which can reach beyond billions. Once pretrained, large AI models demonstrate impressive performance in various downstream tasks. A prime example is ChatGPT, whose capability has compelled people's imagination about the far-reaching influence that large AI models can have and their potential to transform different domains of our lives. In health informatics, the advent of large AI models has brought new paradigms for the design of methodologies. The scale of multi-modal data in the biomedical and health domain has been ever-expanding especially since the community embraced the era of deep learning, which provides the ground to develop, validate, and advance large AI models for breakthroughs in health-related areas. This article presents a comprehensive review of large AI models, from background to their applications. We identify seven key sectors in which large AI models are applicable and might have substantial influence, including 1) bioinformatics; 2) medical diagnosis; 3) medical imaging; 4) medical informatics; 5) medical education; 6) pu
The function of the organism hinges on the performance of its information-processing networks, which convey information via molecular recognition. Many paths within these networks utilize molecular codebooks, such as the genetic code, to translate information written in one class of molecules into another molecular "language" . The present paper examines the emergence and evolution of molecular codes in terms of rate-distortion theory and reviews recent results of this approach. We discuss how the biological problem of maximizing the fitness of an organism by optimizing its molecular coding machinery is equivalent to the communication engineering problem of designing an optimal information channel. The fitness of a molecular code takes into account the interplay between the quality of the channel and the cost of resources which the organism needs to invest in its construction and maintenance. We analyze the dynamics of a population of organisms that compete according to the fitness of their codes. The model suggests a generic mechanism for the emergence of molecular codes as a phase transition in an information channel. This mechanism is put into biological context and demonstrated
Healthcare has witnessed an increased digitalization in the post-COVID world. Technologies such as the medical internet of things and wearable devices are generating a plethora of data available on the cloud anytime from anywhere. This data can be analyzed using advanced artificial intelligence techniques for diagnosis, prognosis, or even treatment of disease. This advancement comes with a major risk to protecting and securing protected health information (PHI). The prevailing regulations for preserving PHI are neither comprehensive nor easy to implement. The study first identifies twenty activities crucial for privacy and security, then categorizes them into five homogeneous categories namely: $\complement_1$ (Policy and Compliance Management), $\complement_2$ (Employee Training and Awareness), $\complement_3$ (Data Protection and Privacy Control), $\complement_4$ (Monitoring and Response), and $\complement_5$ (Technology and Infrastructure Security) and prioritizes these categories to provide a framework for the implementation of privacy and security in a wise manner. The framework utilized the Delphi Method to identify activities, criteria for categorization, and prioritization.
Existing molecular communication systems, both theoretical and experimental, are characterized by low information rates. In this paper, inspired by time-of-flight mass spectrometry (TOFMS), we consider the design of a molecular communication system in which the channel is a vacuum and demonstrate that this method has the potential to increase achievable information rates by many orders of magnitude. We use modelling results from TOFMS to obtain arrival time distributions for accelerated ions and use them to analyze several species of ions, including hydrogen, nitrogen, argon, and benzene. We show that the achievable information rates can be increased using a velocity (Wien) filter, which reduces uncertainty in the velocity of the ions. Using a simplified communication model, we show that data rates well above 1 Gbit/s/molecule are achievable.
Molecular recognition, which is essential in processing information in biological systems, takes place in a crowded noisy biochemical environment and requires the recognition of a specific target within a background of various similar competing molecules. We consider molecular recognition as a transmission of information via a noisy channel and use this analogy to gain insights on the optimal, or fittest, molecular recognizer. We focus on the optimal structural properties of the molecules such as flexibility and conformation. We show that conformational changes upon binding, which often occur during molecular recognition, may optimize the detection performance of the recognizer. We thus suggest a generic design principle termed 'conformational proofreading' in which deformation enhances detection. We evaluate the optimal flexibility of the molecular recognizer, which is analogous to the stochasticity in a decision unit. In some scenarios, a flexible recognizer, i.e., a stochastic decision unit, performs better than a rigid, deterministic one. As a biological example, we discuss conformational changes during homologous recombination, the process of genetic exchange between two DNA s
End-user informatics applications are Internet data web management automation solutions. These are mass modeling and mass management collaborative communal consensus solutions. They are made and maintained by managerial, professional, technical and specialist end-users. In end-user informatics the end-users are always right. So it becomes necessary for information technology professionals to understand information and informatics from the end-user perspective. End-user informatics starts with the observation that practical prose is a mass consensus communal modeling technology. This high technology is the mechanistic modeling medium we all use every day in all of our practical pursuits. Practical information flows are the lifeblood of modern capitalist communities. But what exactly is practical information? It's ultimately physical information, but the physics is highly emergent rather than elementary. So practical reality is just physical reality in deep disguise. Practical prose is the medium that we all use to model the everyday and elite mechanics of practical reality. So this is the medium that end-user informatics must automate and animate.
The estimation of molecular abundances in interstellar clouds from spectroscopic observations requires radiative transfer calculations, which depend on basic molecular input data. This paper reviews recent developments in the fields of molecular data and radiative transfer. The first part is an overview of radiative transfer techniques, along with a "road map" showing which technique should be used in which situation. The second part is a review of measurements and calculations of molecular spectroscopic and collisional data, with a summary of recent collisional calculations and suggested modeling strategies if collision data are unavailable. The paper concludes with an overview of future developments and needs in the areas of radiative transfer and molecular data.
This paper investigates foundation models tailored for music informatics, a domain currently challenged by the scarcity of labeled data and generalization issues. To this end, we conduct an in-depth comparative study among various foundation model variants, examining key determinants such as model architectures, tokenization methods, temporal resolution, data, and model scalability. This research aims to bridge the existing knowledge gap by elucidating how these individual factors contribute to the success of foundation models in music informatics. Employing a careful evaluation framework, we assess the performance of these models across diverse downstream tasks in music information retrieval, with a particular focus on token-level and sequence-level classification. Our results reveal that our model demonstrates robust performance, surpassing existing models in specific key metrics. These findings contribute to the understanding of self-supervised learning in music informatics and pave the way for developing more effective and versatile foundation models in the field. A pretrained version of our model is publicly available to foster reproducibility and future research.
This contribution exploits the duality between a viral infection process and macroscopic air-based molecular communication. Airborne aerosol and droplet transmission through human respiratory processes is modeled as an instance of a multiuser molecular communication scenario employing respiratory-event-driven molecular variable-concentration shift keying. Modeling is aided by experiments that are motivated by a macroscopic air-based molecular communication testbed. In artificially induced coughs, a saturated aqueous solution containing a fluorescent dye mixed with saliva is released by an adult test person. The emitted particles are made visible by means of optical detection exploiting the fluorescent dye. The number of particles recorded is significantly higher in test series without mouth and nose protection than in those with a wellfitting medical mask. A simulation tool for macroscopic molecular communication processes is extended and used for estimating the transmission of infectious aerosols in different environments. Towards this goal, parameters obtained through self experiments are taken. The work is inspired by the recent outbreak of the coronavirus pandemic.
Based on the analysis of approaches to the definition of professional competencies of IT students the competence in programming of bachelor of informatics is proposed. Due to the standard of training in 040302 "Informatics" and Computing Curricula 2001 it was defined the content and structure of the competence in programming of bachelor of informatics. The system of content modules providing its formation was designed. The contribution of regulatory competencies of bachelor of informatics in the formation of competence in programming is defined. The directions of formation of competence in programming in the cloudy-oriented learning environment are proposed.
Molecular Communication (MC) is a communication strategy that uses molecules as carriers of information, and is widely used by biological cells. As an interdisciplinary topic, it has been studied by biologists, communication theorists and a growing number of information theorists. This paper aims to specifically bring MC to the attention of information theorists. To do this, we first highlight the unique mathematical challenges of studying the capacity of molecular channels. Addressing these problems require use of known, or development of new mathematical tools. Toward this goal, we review a subjective selection of the existing literature on information theoretic aspect of molecular communication. The emphasis here is on the mathematical techniques used, rather than on the setup or modeling of a specific paper. Finally, as an example, we propose a concrete information theoretic problem that was motivated by our study of molecular communication.
G-Protein Coupled Receptors (GPCRs) are a big family of eukaryotic cell transmembrane proteins, responsible for numerous biological processes. From a practical viewpoint around 34\% of the drugs approved by the US Food and Drug Administration target these receptors. They can be analyzed from their simulated molecular dynamics, including the prediction of their behavior in the presence of drugs. In this paper, the capability of Long Short-Term Memory Networks (LSTMs) are evaluated to learn and predict the molecular dynamic trajectories of a receptor. Several models were trained with the 3D position of the amino acids of the receptor considering different transformations on the position of the amino acid, such as their centers of mass, the geometric centers and the position of the $α$--carbon for each amino acid. The error of the prediction of the position was evaluated by the mean average error (MAE) and root-mean-square deviation (RMSD). The LSTM models show a robust performance, with results comparable to the state-of-the-art in non-dynamic 3D predictions. The best MAE and RMSD values were found for the mass center of the amino acids with 0.078 Å and 0.156 Å respectively. This wor
Methods for experimental reconstruction of molecular frame (MF) photoionization dynamics, and related properties - specifically MF photoelectron angular distributions (PADs) and continuum density matrices - are outlined and discussed. General concepts are introduced for the non-expert reader, and experimental and theoretical techniques are further outlined in some depth. Particular focus is placed on a detailed example of numerical reconstruction techniques for matrix-element retrieval from time-domain experimental measurements making use of rotational-wavepackets (i.e. aligned frame measurements) - the ``bootstrapping to the MF" methodology - and a matrix-inversion technique for direct MF-PAD recovery. Ongoing resources for interested researchers are also introduced, including sample data, reconstruction codes (the \textit{Photoelectron Metrology Toolkit}, written in python, and associated \textit{Quantum Metrology with Photoelectrons} platform/ecosystem), and literature via online repositories; it is hoped these resources will be of ongoing use to the community.