While large language models (LLMs) have integrated images, adapting them to graphs remains challenging, limiting their applications in materials and drug design. This difficulty stems from the need for coherent autoregressive generation across texts and graphs. To address this, we introduce Llamole, the first multimodal LLM capable of interleaved text and graph generation, enabling molecular inverse design with retrosynthetic planning. Llamole integrates a base LLM with the Graph Diffusion Transformer and Graph Neural Networks for multi-conditional molecular generation and reaction inference within texts, while the LLM, with enhanced molecular understanding, flexibly controls activation among the different graph modules. Additionally, Llamole integrates A* search with LLM-based cost functions for efficient retrosynthetic planning. We create benchmarking datasets and conduct extensive experiments to evaluate Llamole against in-context learning and supervised fine-tuning. Llamole significantly outperforms 14 adapted LLMs across 12 metrics for controllable molecular design and retrosynthetic planning.

We propose a methodology to enhance local CO2 monitoring by integrating satellite data from the Orbiting Carbon Observatories (OCO-2 and OCO-3) with ground level observations from the Integrated Carbon Observation System (ICOS) and weather data from the ECMWF Reanalysis v5 (ERA5). Unlike traditional methods that downsample national data, our approach uses multimodal data fusion for high-resolution CO2 estimations. We employ weighted K-nearest neighbor (KNN) interpolation with machine learning models to predict ground level CO2 from satellite measurements, achieving a Root Mean Squared Error of 3.92 ppm. Our results show the effectiveness of integrating diverse data sources in capturing local emission patterns, highlighting the value of high-resolution atmospheric transport models. The developed model improves the granularity of CO2 monitoring, providing precise insights for targeted carbon mitigation strategies, and represents a novel application of neural networks and KNN in environmental monitoring, adaptable to various regions and temporal scales.

The research investigates how the application of a machine-learning random forest model improves the accuracy and precision of a Delphi model. The context of the research is Azerbaijani SMEs and the data for the study has been obtained from a financial institution which had gathered it from the enterprises (as there is no public data on local SMEs, it was not practical to verify the data independently). The research used accuracy, precision, recall and F-1 scores for both models to compare them and run the algorithms in Python. The findings showed that accuracy, precision, recall and F- 1 all improve considerably (from 0.69 to 0.83, from 0.65 to 0.81, from 0.56 to 0.77 and from 0.58 to 0.79, respectively). The implications are that by applying AI models in credit risk modeling, financial institutions can improve the accuracy of identifying potential defaulters which would reduce their credit risk. In addition, an unfair rejection of credit access for SMEs would also go down having a significant contribution to an economic growth in the economy. Finally, such ethical issues as transparency of algorithms and biases in historical data should be taken on board while making decisions based on AI algorithms in order to reduce mechanical dependence on algorithms that cannot be justified in practice.

Predicting the end-of-life (EOL) of lithium-ion batteries across different manufacturers presents significant challenges due to variations in electrode materials, manufacturing processes, cell formats, and a lack of generally available data. Methods that construct features solely on voltage-capacity profile data typically fail to generalize across cell chemistries. This study introduces a methodology that combines traditional voltage-capacity features with Direct Current Internal Resistance (DCIR) measurements, enabling more accurate and generalizable EOL predictions. The use of early-cycle DCIR data captures critical degradation mechanisms related to internal resistance growth, enhancing model robustness. Models are shown to successfully predict the number of cycles to EOL for unseen manufacturers of varied electrode composition with a mean absolute error (MAE) of 150 cycles. This cross-manufacturer generalizability reduces the need for extensive new data collection and retraining, enabling manufacturers to optimize new battery designs using existing datasets. Additionally, a novel DCIR-compatible dataset is released as part of ongoing efforts to enrich the growing ecosystem of cycling data and accelerate battery materials development.

Incorporating a priori physics knowledge into machine learning leads to more robust and interpretable algorithms. In this work, we combine deep learning techniques and classic numerical methods for differential equations to solve two challenging problems in dynamical systems theory: dynamics discovery and parameter estimation. Results demonstrate the effectiveness of the proposed approaches on a suite of test problems exhibiting oscillatory and chaotic dynamics. When comparing the performance of various numerical schemes, such as the Runge-Kutta and linear multistep families of methods, we observe promising results in predicting the system dynamics and estimating physical parameters, given appropriate choices of spatial and temporal discretization schemes and numerical method orders.

Studying the reliability of complex systems using machine learning techniques involves facing a series of technical and practical challenges, ranging from the intrinsic nature of the system and data to the difficulties in modeling and effectively deploying models in real-world scenarios. This study compares the effectiveness of classical statistical techniques and machine learning methods for improving complex system analysis in reliability assessments. We aim to demonstrate that classical statistical algorithms often yield more precise and interpretable results than black-box machine learning approaches in many practical applications. The evaluation is conducted using both real-world data and simulated scenarios. We report the results obtained from statistical modeling algorithms, as well as from machine learning methods including neural networks, K-nearest neighbors, and random forests.

In this paper, we propose to use Sinc interpolation in the context of Kolmogorov-Arnold Networks, neural networks with learnable activation functions, which recently gained attention as alternatives to multilayer perceptron. Many different function representations have already been tried, but we show that Sinc interpolation proposes a viable alternative, since it is known in numerical analysis to represent well both smooth functions and functions with singularities. This is important not only for function approximation but also for the solutions of partial differential equations with physics-informed neural networks. Through a series of experiments, we show that SincKANs provide better results in almost all of the examples we have considered.

With climate change-related extreme events on the rise, high dimensional Earth observation data presents a unique opportunity for forecasting and understanding impacts on ecosystems. This is, however, impeded by the complexity of processing, visualizing, modeling, and explaining this data. To showcase how this challenge can be met, here we train a convolutional long short-term memory-based architecture on the novel DeepExtremeCubes dataset. DeepExtremeCubes includes around 40,000 long-term Sentinel-2 minicubes (January 2016-October 2022) worldwide, along with labeled extreme events, meteorological data, vegetation land cover, and topography map, sampled from locations affected by extreme climate events and surrounding areas. When predicting future reflectances and vegetation impacts through kernel normalized difference vegetation index, the model achieved an R$^2$ score of 0.9055 in the test set. Explainable artificial intelligence was used to analyze the model's predictions during the October 2020 Central South America compound heatwave and drought event. We chose the same area exactly one year before the event as counterfactual, finding that the average temperature and surface pressure are generally the best predictors under normal conditions. In contrast, minimum anomalies of evaporation and surface latent heat flux take the lead during the event. A change of regime is also observed in the attributions before the event, which might help assess how long the event was brewing before happening. The code to replicate all experiments and figures in this paper is publicly available at https://github.com/DeepExtremes/txyXAI

Laser-based surgical ablation relies heavily on surgeon involvement, restricting precision to the limits of human error. The interaction between laser and tissue is governed by various laser parameters that control the laser irradiance on the tissue, including the laser power, distance, spot size, orientation, and exposure time. This complex interaction lends itself to robotic automation, allowing the surgeon to focus on high-level tasks, such as choosing the region and method of ablation, while the lower-level ablation plan can be handled autonomously. This paper describes a sampling-based model predictive control (MPC) scheme to plan ablation sequences for arbitrary tissue volumes. Using a steady-state point ablation model to simulate a single laser-tissue interaction, a random search technique explores the reachable state space while preserving sensitive tissue regions. The sampled MPC strategy provides an ablation sequence that accounts for parameter uncertainty without violating constraints, such as avoiding critical nerve bundles or blood vessels.

The process of satisfying daily demands is a fundamental aspect of humans' daily lives. With the advancement of embodied AI, robots are increasingly capable of satisfying human demands. Demand-driven navigation (DDN) is a task in which an agent must locate an object to satisfy a specified demand instruction, such as ``I am thirsty.'' The previous study typically assumes that each demand instruction requires only one object to be fulfilled and does not consider individual preferences. However, the realistic human demand may involve multiple objects. In this paper, we introduce the Multi-object Demand-driven Navigation (MO-DDN) benchmark, which addresses these nuanced aspects, including multi-object search and personal preferences, thus making the MO-DDN task more reflective of real-life scenarios compared to DDN. Building upon previous work, we employ the concept of ``attribute'' to tackle this new task. However, instead of solely relying on attribute features in an end-to-end manner like DDN, we propose a modular method that involves constructing a coarse-to-fine attribute-based exploration agent (C2FAgent). Our experimental results illustrate that this coarse-to-fine exploration strategy capitalizes on the advantages of attributes at various decision-making levels, resulting in superior performance compared to baseline methods. Code and video can be found at https://sites.google.com/view/moddn.