Designing molecules that must satisfy multiple, often conflicting objectives is a central challenge in molecular discovery. The enormous size of chemical space and the cost of high-fidelity simulations have driven the development of machine learning-guided strategies for accelerating design with limited data. Among these, Bayesian optimization (BO) offers a principled framework for sample-efficient search, while generative models provide a mechanism to propose novel, diverse candidates beyond fixed libraries. However, existing methods that couple the two often rely on continuous latent spaces, which introduces both architectural entanglement and scalability challenges. This work introduces an alternative, modular "generate-then-optimize" framework for de novo multi-objective molecular design/discovery. At each iteration, a generative model is used to construct a large, diverse pool of candidate molecules, after which a novel acquisition function, qPMHI (multi-point Probability of Maximum Hypervolume Improvement), is used to optimally select a batch of candidates most likely to induce the largest Pareto front expansion. The key insight is that qPMHI decomposes additively, enabling exact, scalable batch selection via only simple ranking of probabilities that can be easily estimated with Monte Carlo sampling. We benchmark the framework against state-of-the-art latent-space and discrete molecular optimization methods, demonstrating significant improvements across synthetic benchmarks and application-driven tasks. Specifically, in a case study related to sustainable energy storage, we show that our approach quickly uncovers novel, diverse, and high-performing organic (quinone-based) cathode materials for aqueous redox flow battery applications.

This research explores the use of Natural Language Processing (NLP) techniques to locate geological resources, with a specific focus on industrial minerals. By using word embeddings trained with the GloVe model, we extract semantic relationships between target keywords and a corpus of geological texts. The text is filtered to retain only words with geographical significance, such as city names, which are then ranked by their cosine similarity to the target keyword. Dimensional reduction techniques, including Principal Component Analysis (PCA), Autoencoder, Variational Autoencoder (VAE), and VAE with Long Short-Term Memory (VAE-LSTM), are applied to enhance feature extraction and improve the accuracy of semantic relations. For benchmarking, we calculate the proximity between the ten cities most semantically related to the target keyword and identified mine locations using the haversine equation. The results demonstrate that combining NLP with dimensional reduction techniques provides meaningful insights into the spatial distribution of natural resources. Although the result shows to be in the same region as the supposed location, the accuracy has room for improvement.

Retrieval-augmented generation (RAG) methods encounter difficulties when addressing complex questions like multi-hop queries. While iterative retrieval methods improve performance by gathering additional information, current approaches often rely on multiple calls of large language models (LLMs). In this paper, we introduce EfficientRAG, an efficient retriever for multi-hop question answering. EfficientRAG iteratively generates new queries without the need for LLM calls at each iteration and filters out irrelevant information. Experimental results demonstrate that EfficientRAG surpasses existing RAG methods on three open-domain multi-hop question-answering datasets.

Metadata play a crucial role in ensuring the findability, accessibility, interoperability, and reusability of datasets. This paper investigates the potential of large language models (LLMs), specifically GPT-4, to improve adherence to metadata standards. We conducted experiments on 200 random data records describing human samples relating to lung cancer from the NCBI BioSample repository, evaluating GPT-4's ability to suggest edits for adherence to metadata standards. We computed the adherence accuracy of field name-field value pairs through a peer review process, and we observed a marginal average improvement in adherence to the standard data dictionary from 79% to 80% (p<0.5). We then prompted GPT-4 with domain information in the form of the textual descriptions of CEDAR templates and recorded a significant improvement to 97% from 79% (p<0.01). These results indicate that, while LLMs may not be able to correct legacy metadata to ensure satisfactory adherence to standards when unaided, they do show promise for use in automated metadata curation when integrated with a structured knowledge base. Introduction Data sharing, a pivotal requirement for good science that is now required by most funding agencies, continues to be a challenging prospect.

This paper presents the use of Retrieval Augmented Generation (RAG) to improve the feedback generated by Large Language Models for programming tasks. For this purpose, corresponding lecture recordings were transcribed and made available to the Large Language Model GPT-4 as external knowledge source together with timestamps as metainformation by using RAG. The purpose of this is to prevent hallucinations and to enforce the use of the technical terms and phrases from the lecture. In an exercise platform developed to solve programming problems for an introductory programming lecture, students can request feedback on their solutions generated by GPT-4. For this task GPT-4 receives the students' code solution, the compiler output, the result of unit tests and the relevant passages from the lecture notes available through the use of RAG as additional context. The feedback generated by GPT-4 should guide students to solve problems independently and link to the lecture content, using the time stamps of the transcript as meta-information. In this way, the corresponding lecture videos can be viewed immediately at the corresponding positions. For the evaluation, students worked with the tool in a workshop and decided for each feedback whether it should be extended by RAG or not. First results based on a questionnaire and the collected usage data show that the use of RAG can improve feedback generation and is preferred by students in some situations. Due to the slower speed of feedback generation, the benefits are situation dependent.

Bayesian optimal experimental design (OED) seeks experiments that maximize the expected information gain (EIG) in model parameters. Directly estimating the EIG using nested Monte Carlo is computationally expensive and requires an explicit likelihood. Variational OED (vOED), in contrast, estimates a lower bound of the EIG without likelihood evaluations by approximating the posterior distributions with variational forms, and then tightens the bound by optimizing its variational parameters. We introduce the use of normalizing flows (NFs) for representing variational distributions in vOED; we call this approach vOED-NFs. Specifically, we adopt NFs with a conditional invertible neural network architecture built from compositions of coupling layers, and enhanced with a summary network for data dimension reduction. We present Monte Carlo estimators to the lower bound along with gradient expressions to enable a gradient-based simultaneous optimization of the variational parameters and the design variables. The vOED-NFs algorithm is then validated in two benchmark problems, and demonstrated on a partial differential equation-governed application of cathodic electrophoretic deposition and an implicit likelihood case with stochastic modeling of aphid population. The findings suggest that a composition of 4--5 coupling layers is able to achieve lower EIG estimation bias, under a fixed budget of forward model runs, compared to previous approaches. The resulting NFs produce approximate posteriors that agree well with the true posteriors, able to capture non-Gaussian and multi-modal features effectively.

This survey article has grown out of the GAIED (pronounced "guide") workshop organized by the authors at the NeurIPS 2023 conference. We organized the GAIED workshop as part of a community-building effort to bring together researchers, educators, and practitioners to explore the potential of generative AI for enhancing education. This article aims to provide an overview of the workshop activities and highlight several future research directions in the area of GAIED.

We introduce a comprehensive data-driven framework aimed at enhancing the modeling of physical systems, employing inference techniques and machine learning enhancements. As a demonstrative application, we pursue the modeling of cathodic electrophoretic deposition (EPD), commonly known as e-coating. Our approach illustrates a systematic procedure for enhancing physical models by identifying their limitations through inference on experimental data and introducing adaptable model enhancements to address these shortcomings. We begin by tackling the issue of model parameter identifiability, which reveals aspects of the model that require improvement. To address generalizability , we introduce modifications which also enhance identifiability. However, these modifications do not fully capture essential experimental behaviors. To overcome this limitation, we incorporate interpretable yet flexible augmentations into the baseline model. These augmentations are parameterized by simple fully-connected neural networks (FNNs), and we leverage machine learning tools, particularly Neural Ordinary Differential Equations (Neural ODEs), to learn these augmentations. Our simulations demonstrate that the machine learning-augmented model more accurately captures observed behaviors and improves predictive accuracy. Nevertheless, we contend that while the model updates offer superior performance and capture the relevant physics, we can reduce off-line computational costs by eliminating certain dynamics without compromising accuracy or interpretability in downstream predictions of quantities of interest, particularly film thickness predictions. The entire process outlined here provides a structured approach to leverage data-driven methods. Firstly, it helps us comprehend the root causes of model inaccuracies, and secondly, it offers a principled method for enhancing model performance.

Wide use and availability of the machine learning and computer vision techniques allows development of relatively complex monitoring systems in many domains. Besides the traditional industrial domain, new application appears also in biology and agriculture, where we could speak about the detection of infections, parasites and weeds, but also about automated monitoring and early warning systems. This is also connected with the introduction of the easily accessible hardware and development kits such as Arduino, or RaspberryPi family. In this paper, we survey 50 existing papers focusing on the methods of automated beehive monitoring methods using the computer vision techniques, particularly on the pollen and Varroa mite detection together with the bee traffic monitoring. Such systems could also be used for the monitoring of the honeybee colonies and for the inspection of their health state, which could identify potentially dangerous states before the situation is critical, or to better plan periodic bee colony inspections and therefore save significant costs. Later, we also include analysis of the research trends in this application field and we outline the possible direction of the new explorations. Our paper is aimed also at veterinary and apidology professionals and experts, who might not be familiar with machine learning to introduce them to its possibilities, therefore each family of applications is opened by a brief theoretical introduction and motivation related to its base method. We hope that this paper will inspire other scientists to use machine learning techniques for other applications in beehive monitoring.

AI documentation is a rapidly-growing channel for coordinating the design of AI technologies with policies for transparency and accessibility. Calls to standardize and enact documentation of algorithmic harms and impacts are now commonplace. However, documentation standards for AI remain inchoate, and fail to match the capabilities and social effects of increasingly impactful architectures such as Large Language Models (LLMs). In this paper, we show the limits of present documentation protocols, and argue for dynamic documentation as a new paradigm for understanding and evaluating AI systems. We first review canonical approaches to system documentation outside the context of AI, focusing on the complex history of Environmental Impact Statements (EISs). We next compare critical elements of the EIS framework to present challenges with algorithmic documentation, which have inherited the limitations of EISs without incorporating their strengths. These challenges are specifically illustrated through the growing popularity of Model Cards and two case studies of algorithmic impact assessment in China and Canada. Finally, we evaluate more recent proposals, including Reward Reports, as potential components of fully dynamic AI documentation protocols.