Methane (CH4) is the second most critical greenhouse gas after carbon dioxide, contributing to 16-25% of the observed atmospheric warming. Wetlands are the primary natural source of methane emissions globally. However, wetland methane emission estimates from biogeochemistry models contain considerable uncertainty. One of the main sources of this uncertainty arises from the numerous uncertain model parameters within various physical, biological, and chemical processes that influence methane production, oxidation, and transport. Sensitivity Analysis (SA) can help identify critical parameters for methane emission and achieve reduced biases and uncertainties in future projections. This study performs SA for 19 selected parameters responsible for critical biogeochemical processes in the methane module of the Energy Exascale Earth System Model (E3SM) land model (ELM). The impact of these parameters on various CH4 fluxes is examined at 14 FLUXNET- CH4 sites with diverse vegetation types. Given the extensive number of model simulations needed for global variance-based SA, we employ a machine learning (ML) algorithm to emulate the complex behavior of ELM methane biogeochemistry. ML enables the computational time to be shortened significantly from 6 CPU hours to 0.72 milliseconds, achieving reduced computational costs. We found that parameters linked to CH4 production and diffusion generally present the highest sensitivities despite apparent seasonal variation. Comparing simulated emissions from perturbed parameter sets against FLUXNET-CH4 observations revealed that better performances can be achieved at each site compared to the default parameter values. This presents a scope for further improving simulated emissions using parameter calibration with advanced optimization techniques like Bayesian optimization.

To advance quality assurance in the welding process, this study presents a robust deep learning model that enables the prediction of two critical welds Key Performance Characteristics (KPCs): welding depth and average pore volume. In the proposed approach, a comprehensive range of laser welding Key Input Characteristics (KICs) is utilized, including welding beam geometries, welding feed rates, path repetitions for weld beam geometries, and bright light weld ratios for all paths, all of which were obtained from hairpin welding experiments. Two deep learning networks are employed with multiple hidden dense layers and linear activation functions to showcase the capabilities of deep neural networks in capturing the intricate nonlinear connections inherent within welding KPCs and KICs. Applying deep learning networks to the small numerical experimental hairpin welding dataset has shown promising results, achieving Mean Absolute Error (MAE) values as low as 0.1079 for predicting welding depth and 0.0641 for average pore volume. Additionally, the validity verification demonstrates the reliability of the proposed method. This, in turn, promises significant advantages in controlling welding outcomes, moving beyond the current trend of relying merely on monitoring for defect classification.

With the increased use of data-driven approaches and machine learning-based methods in material science, the importance of reliable uncertainty quantification (UQ) of the predicted variables for informed decision-making cannot be overstated. UQ in material property prediction poses unique challenges, including the multi-scale and multi-physics nature of advanced materials, intricate interactions between numerous factors, limited availability of large curated datasets for model training, etc. Recently, Bayesian Neural Networks (BNNs) have emerged as a promising approach for UQ, offering a probabilistic framework for capturing uncertainties within neural networks. In this work, we introduce an approach for UQ within physics-informed BNNs, which integrates knowledge from governing laws in material modeling to guide the models toward physically consistent predictions. To evaluate the effectiveness of this approach, we present case studies for predicting the creep rupture life of steel alloys. Experimental validation with three datasets of collected measurements from creep tests demonstrates the ability of BNNs to produce accurate point and uncertainty estimates that are competitive or exceed the performance of the conventional method of Gaussian Process Regression. Similarly, we evaluated the suitability of BNNs for UQ in an active learning application and reported competitive performance. The most promising framework for creep life prediction is BNNs based on Markov Chain Monte Carlo approximation of the posterior distribution of network parameters, as it provided more reliable results in comparison to BNNs based on variational inference approximation or related NNs with probabilistic outputs. The codes are available at: https://github.com/avakanski/Creep-uncertainty-quantification.

A machine learning model is traditionally considered robust if its prediction remains (almost) constant under input perturbations with small norm. However, real-world tasks like molecular property prediction or point cloud segmentation have inherent equivariances, such as rotation or permutation equivariance. In such tasks, even perturbations with large norm do not necessarily change an input's semantic content. Furthermore, there are perturbations for which a model's prediction explicitly needs to change. For the first time, we propose a sound notion of adversarial robustness that accounts for task equivariance. We then demonstrate that provable robustness can be achieved by (1) choosing a model that matches the task's equivariances (2) certifying traditional adversarial robustness. Certification methods are, however, unavailable for many models, such as those with continuous equivariances. We close this gap by developing the framework of equivariance-preserving randomized smoothing, which enables architecture-agnostic certification. We additionally derive the first architecture-specific graph edit distance certificates, i.e. sound robustness guarantees for isomorphism equivariant tasks like node classification. Overall, a sound notion of robustness is an important prerequisite for future work at the intersection of robust and geometric machine learning.

A central challenge of the clean energy transition is the development of catalysts for low-emissions technologies. Recent advances in Machine Learning for quantum chemistry drastically accelerate the computation of catalytic activity descriptors such as adsorption energies. Here we introduce AdsorbRL, a Deep Reinforcement Learning agent aiming to identify potential catalysts given a multi-objective binding energy target, trained using offline learning on the Open Catalyst 2020 and Materials Project data sets. We experiment with Deep Q-Network agents to traverse the space of all ~160,000 possible unary, binary and ternary compounds of 55 chemical elements, with very sparse rewards based on adsorption energy known for only between 2,000 and 3,000 catalysts per adsorbate. To constrain the actions space, we introduce Random Edge Traversal and train a single-objective DQN agent on the known states subgraph, which we find strengthens target binding energy by an average of 4.1 eV. We extend this approach to multi-objective, goal-conditioned learning, and train a DQN agent to identify materials with the highest (respectively lowest) adsorption energies for multiple simultaneous target adsorbates. We experiment with Objective Sub-Sampling, a novel training scheme aimed at encouraging exploration in the multi-objective setup, and demonstrate simultaneous adsorption energy improvement across all target adsorbates, by an average of 0.8 eV. Overall, our results suggest strong potential for Deep Reinforcement Learning applied to the inverse catalysts design problem.

The prediction of crop yields internationally is a crucial objective in agricultural research. Thus, this study implements 6 regression models (Linear, Tree, Gradient Descent, Gradient Boosting, K- Nearest Neighbors, and Random Forest) to predict crop yields in 196 countries. Given 4 key training parameters, pesticides (tonnes), rainfall (mm), temperature (Celsius), and yield (hg/ha), it was found that our Random Forest Regression model achieved a determination coefficient (r^2) of 0.94, with a margin of error (ME) of .03. The models were trained and tested using the Food and Agricultural Organization of the United Nations data, along with the World Bank Climate Change Data Catalog. Furthermore, each parameter was analyzed to understand how varying factors could impact overall yield. We used unconventional models, contrary to generally used Deep Learning (DL) and Machine Learning (ML) models, combined with recently collected data to implement a unique approach in our research. Existing scholarship would benefit from understanding the most optimal model for agricultural research, specifically using the United Nations data.

The Mars rover Perseverance captured a dust devil moving across the rim of a crater. A robot chemist powered by artificial intelligence could solve the puzzle of providing oxygen to humans on Mars, according to the results of a new study. The study, published in Nature Synthesis, found that an AI robot could quickly figure out how to cook up vital oxygen for survival compared to humans, who would take a lifetime to complete such a task. The reason, according to the paper, is there are more than a million potential oxygen evolution reaction (OER) catalysts on Mars, which would give humans too many possibilities to work with when trying to create oxygen. Adding to the problem would be communication with Earth to solve the problems, with transmissions taking as long as 20 minutes to travel between the home planet and Mars.

There is increasing adoption of artificial intelligence in drug discovery. However, existing studies use machine learning to mainly utilize the chemical structures of molecules but ignore the vast textual knowledge available in chemistry. Incorporating textual knowledge enables us to realize new drug design objectives, adapt to text-based instructions and predict complex biological activities. Here we present a multi-modal molecule structure-text model, MoleculeSTM, by jointly learning molecules' chemical structures and textual descriptions via a contrastive learning strategy. To train MoleculeSTM, we construct a large multi-modal dataset, namely, PubChemSTM, with over 280,000 chemical structure-text pairs. To demonstrate the effectiveness and utility of MoleculeSTM, we design two challenging zero-shot tasks based on text instructions, including structure-text retrieval and molecule editing. MoleculeSTM has two main properties: open vocabulary and compositionality via natural language.

This study employs deep learning techniques to segment scanning electron microscope images, enabling a quantitative analysis of carbide precipitates in lower bainite and tempered martensite steels with comparable strength. Following segmentation, carbides are investigated, and their volume percentage, size distribution, and orientations are probed within the image dataset. Our findings reveal that lower bainite and tempered martensite exhibit comparable volume percentages of carbides, albeit with a more uniform distribution of carbides in tempered martensite. Carbides in lower bainite demonstrate a tendency for better alignment than those in tempered martensite, aligning with the observations of other researchers. However, both microstructures display a scattered carbide orientation, devoid of any discernible pattern. Comparative analysis of aspect ratios and sizes of carbides in lower bainite and tempered martensite unveils striking similarities. The deep learning model achieves an impressive pixelwise accuracy of 98.0% in classifying carbide/iron matrix at the individual pixel level. The semantic segmentation derived from deep learning extends its applicability to the analysis of secondary phases in various materials, offering a time-efficient, versatile AI-powered workflow for quantitative microstructure analysis.

The current fabrication and assembly of fluidic circuits for soft robots relies heavily on manual processes; as the complexity of fluidic circuits increases, manual assembly becomes increasingly arduous, error-prone, and timeconsuming. We introduce a software tool that generates printable fluidic networks automatically. We provide a library of fluidic logic elements that are easily 3D printed from thermoplastic polyurethanes using Fused Deposition Modeling only. Our software tool and component library allow the development of arbitrary soft digital circuits. We demonstrate a variable frequency ring oscillator and a full adder. The simplicity of our approach using FDM printers only, democratizes fluidic circuit implementation beyond specialized laboratories. Our software is available on GitHub (https://github.com/roboticmaterialsgroup/FluidLogic).