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At least 163 records · Page 9

MedNAS: Multiscale Training-Free Neural Architecture Search for Medical Image Analysis

Deep neural networks have demonstrated impressive results in medical image analysis, but designing suitable architectures for each specific task is expertise dependent and time consuming. Neural architecture search (NAS) offers an effective means of discovering architectures. It has been highly successful in numerous applications, particularly in natural image classification. Yet, medical images possess unique characteristics, such as small regions and a wide variety of lesion sizes, that differentiate them from natural images. Furthermore, most current NAS methods struggle with high computational costs, especially when dealing with high-resolution image datasets. In this article, we present a novel evolutionary NAS method called multiscale training-free neural architecture search (MSTF-NAS) to address these challenges. Specifically, to accommodate the broad range of lesion region sizes in disease diagnosis, we develop a new reduction cell search space that enables the search algorithm to explicitly identify the optimal scale combination for multiscale feature extraction. Further, to overcome the issue of high computational costs, we utilize training-free indicators as performance measures for candidate architectures, which allows us to search for the optimal architecture more efficiently. More specifically, by considering the capability and simplicity of various networks, we formulate a multiobjective optimization problem that involves two training-free indicators and model complexity for candidate architectures. Extensive experiments on a large medical image benchmark and a publicly available breast cancer detection dataset are conducted. The empirical results demonstrate that our MSTF-NAS outperforms both human-designed architectures and current state-of-the-art NAS algorithms on both datasets, indicating the effectiveness of our proposed method.

60 APPLIED LIFE SCIENCES↗

Introducing Human Mandible Identification [(hu)MANid]: A Free, Web‐Based GUI to Classify Human Mandibles

Abstract Statistical programs have revolutionized the way in which forensic anthropologists conduct casework by allowing practitioners to use computationally complex analytics at the click of a button. Importantly, the products of these statistical programs are reproducible and contain measures of error or uncertainty, thereby strengthening conclusions. This paper is an introduction to (hu) MAN id, a free, web‐based application that uses linear and mixture discriminant function analyses to classify human mandibles into one of many worldwide and/or periodic reference groups. The mechanics, development, and use of the application will be discussed. Further, the program was tested against other software to compare model performances and classifications. Total correct classifications among the test cases and programs were identical. Ten mandibles were tested using both statistical procedures. Mixture discriminant analysis improved classification by an average of 9.3% and correctly identified three more mandibles than LDA . Therefore, we believe (hu) MAN id will be an asset to the anthropological community.

Berg, Gregory E.↗

Predicting HLA Class I Non-Permissive Amino Acid Residues Substitutions

Prediction of peptide binding to human leukocyte antigen (HLA) molecules is essential to a wide range of clinical entities from vaccine design to stem cell transplant compatibility. Here we present a new structure-based methodology that applies robust computational tools to model peptide-HLA (p-HLA) binding interactions. The method leverages the structural conservation observed in p-HLA complexes to significantly reduce the search space and calculate the system’s binding free energy. This approach is benchmarked against existing p-HLA complexes and the prediction performance is measured against a library of experimentally validated peptides. The effect on binding activity across a large set of high-affinity peptides is used to investigate amino acid mismatches reported as high-risk factors in hematopoietic stem cell transplantation.

59 BASIC BIOLOGICAL SCIENCES↗

Satellite Embedding-Based Population Imputation for Areas with Missing Building Footprint Data: A Computer Vision-Based Approach

High-resolution population modeling is important for supporting effective decision-making across diverse sectors. LandScan Mosaic generates population estimates at the level of individual buildings and aggregates them to 3 arc-second grids, and this approach performs well in regions where building footprint data are comprehensive and reliable. However, large portions of the globe still suffer from incomplete, sparse, or entirely missing building stock datasets, creating a structural limitation for strictly building-based population models. To address this research gap, this study proposes a computer vision-based framework that employs Google Earth Engine satellite embeddings and UNet, which allows us to directly impute grid-level population estimates in building-data-deficient areas. Applied to Taiwan as a case study, the framework achieved strong predictive performance with R$^{2}$ of 0.89, RMSE of 18.70, and MAE of 8.41, outperforming traditional machine learning approaches. Notably, the proposed framework effectively addressed building false-positive errors inherent in Global Human Settlement Layer (GHSL) data, correctly identifying uninhabited areas that were erroneously classified as populated. The framework also offers significant advantages for global population mapping, particularly in terms of scalability and temporal consistency, thereby extending the coverage and accuracy of high-resolution population products in data-scarce regions worldwide. Urban planners, decision makers, and related stakeholders can obtain granular population distributions to support more accurate and targeted infrastructure investment, service delivery, resource allocation, and risk assessment decisions.

97 MATHEMATICS AND COMPUTING↗

Stakeholder Engaged Structured Decision Making to Improve Performance and Reduce Costs While Protecting Human Health and the Environment - 18645

The objective of the Best Practice is to facilitate a paradigm shift when it comes to approaches to the decision making process for nuclear waste management, disposal, and remediation decisions. The stakeholder-engaged structured decision making (SDM) paradigm shift provides a transparent framework for developing optimal solutions to complex problems (Keeney, 1992, Gregory et al, 2012). This is a deliberative-analytical process. The deliberative side centers on understanding stakeholder concerns and values, and developing objectives while identifying options that may achieve those objectives. SDM is implemented with the aid of computer tools that are aimed specifically at capturing these deliberative aspects of a decision analysis. SDM captures this information in a structured format that allows access to the values, objectives, and options that have been identified to help. Through this approach we achieve transparency, traceability, and reproducibility. The goal of SDM at this stage is to provide a formal structure for capturing and processing deliberative information. The deliberative part sets the stage for the analytical part of SDM. A variety of Subject matter experts (SMEs) are engaged in how to evaluate the options through the objectives. Objectives often include minimizing human health risk and minimizing cost, but in the full scope of a sustainability-based approach to decision making, it can include objectives related to economic, environmental and social issues. Subject matter experts might provide other options for achieving the objectives, but their primary role is to evaluate/model the options to the endpoint defined by the objectives or in other words perform a consequence analysis. The structure of SDM makes it clear exactly what is needed from the SMEs, because the options are identified, and the endpoint (objectives) are defined - evaluations and/or models are needed to connect options to objectives. This consequence analysis completes the evaluation, and directly addresses which of the options is the best option. The same SDM approach to finding the best options can also be used for prioritization and resource allocation. Because all of the information is captured in a formal system with the help of computer tools (a software framework for implementing SDM), the decision models that are developed for an application can be fully evaluated numerically and for the insights gained from using a formal process for managing the multiple factors that need to be considered for complex decisions. This includes uncertainty and sensitivity analysis that can be used to guide the need for further data/information collection if the optimal decision is not adequately supported - that is, if there is insufficient confidence in the decision. Also, this feeds directly into adaptive management therefore if more data/information are collected then the efficacy of the current decision can be evaluated, potentially leading to a change in decisions if warranted. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

3D model generation using an airborne swarm

Using an artificial kinematic field to provide co-ordination between multiple inspection UAVs, the authors herein demonstrate full 3D modelling capability based on a photogrammetric system. The operation of the system is demonstrated by generating a full 3D surface model of an intermediate level nuclear waste storage drum. Such drums require periodic inspection to ensure that drum distortion or corrosion is carefully monitored. Performing this inspection with multiple airborne platforms enables rapid inspection of structures that are inaccessible to on-surface remote vehicles and are in human-hazardous environments. A three-dimensional surface-meshed model of the target can then be constructed in post-processing through photogrammetry analysis of the visual inspection data. The inspection environment uses a tracking system to precisely monitor the position of each aerial vehicle within the enclosure. The vehicles used are commercially available Parrot AR. Drone quadcopters, controlled through a computer interface connected over an IEEE 802.11n (WiFi) network, implementing a distributed controller for each vehicle. This enables the autonomous and distributed elements of the control scheme to be retained, while alleviating the vehicles of the control algorithm’s computational load. The control scheme relies on a kinematic field defined with the target at its centre. This field defines the trajectory for all the drones in the volume relative to the central target, enabling the drones to circle the target at a set radius while avoiding drone collisions. This function enables complete coverage along the height of the object, which is assured by transitioning to another inspection band only after completing circumferential coverage. Using a swarm of vehicles, the time until complete coverage can be significantly reduced.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

20 petaflops simulation of proteins suspensions in crowding conditions, In: SC '13 Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis

We present performance results for the simulation of proteins suspensions in crowding conditions obtained with MUPHY, a computational platform for multi-scale simulations of real-life biofluidic problems. Previous versions of MUPHY have been used in the past for the simulation of blood flow through the human coronary arteries and DNA translocation across nanopores. The simulation exhibits excellent scalability up to 18, 000 K20X Nvidia GPUs and achieves almost 20 Petaflops of aggregate sustained performance with a peak performance of 27.5 Petaflops for the most intensive computing component. Those figures demonstrate once again the flexibility of MUPHY in simulating biofluidic phenomena, exploiting at their best the features of the architecture in use. Preliminary results were obtained in the present case on a completely different platform, the IBM Blue Gene/Q. The combination of novel mathematical models, computational algorithms, hardware technology, code tuning and parallelization techniques required to achieve these results are presented.

Computer Science↗

Benchmarking the New RESRAD-OFFSITE Source Term Model with DUST-MS and GoldSim - 13377

RESRAD-OFFSITE is a computer code developed by Argonne National Laboratory under the sponsorship of U.S. Department of Energy (DOE) and U.S. Nuclear Regulatory Commission (NRC). It is designed on the basis of RESRAD (onsite) code, a computer code designated by DOE and NRC for evaluating soil-contaminated sites for compliance with human health protection requirements pertaining to license termination or environmental remediation. RESRAD-OFFSITE has enhanced capabilities of modeling radionuclide transport to offsite locations and calculating potential radiation exposure to offsite receptors. Recently, a new source term model was incorporated into RESRAD-OFFSITE to enhance its capability further. This new source term model allows simulation of radionuclide releases from different waste forms, in addition to the soil sources originally considered in RESRAD (onsite) and RESRAD-OFFSITE codes. With this new source term model, a variety of applications can be achieved by using RESRAD-OFFSITE, including but not limited to, assessing the performance of radioactive waste disposal facilities. This paper presents the comparison of radionuclide release rates calculated by the new source term model of RESRAD-OFFSITE versus those calculated by DUST-MS and GoldSim, respectively. The focus of comparison is on the release rates of radionuclides from the bottom of the contaminated zone that was assumed to contain radioactive source materials buried in soil. The transport of released contaminants outside of the primary contaminated zone is beyond the scope of this paper. Overall, the agreement between the RESRAD-OFFSITE results and the DUST-MS and GoldSim results is fairly good, with all three codes predicting identical or similar radionuclide release profiles over time. Numerical dispersion in the DUST-MS and GoldSim results was identified as potentially contributing to the disagreement in the release rates. In general, greater discrepancy in the release rates was found for short-lived, fast-moving radionuclides than for long-lived, slow-moving radionuclides. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Pattern ANalytics To Support High-performance Exploitation and Reasoning (PANTHER)

Sandia researchers are developing analytic techniques that efficiently detect patterns in high-volume, noisy, remote sensing and other geospatial data, improving an analysts’ ability to detect possibly off-normal events in complex homeland security, nuclear weapons, and emerging threat environments. High-consequence, national security decisions rely on timely, comprehensive answers to complex questions, yet critical gaps in our approach to these questions remain. PANTHER addresses these gaps through fundamental research on: geospatial-temporal feature extraction via image segmentation and classification; geospatial-temporal graph algorithms and computational geometry; and domain-relevant models of human perception and cognition informing the design of analytic systems. PANTHER’s cross-disciplinary R&D approach uses fundamental science and mathematics to understand how to maximize decision systems through rethinking key aspects of geospatial data analysis. New methods in motion and trajectory analysis support both rapid search for known trajectories as well as rapid clustering and anomaly detection. Thus, the perceptual and visual load on users is reduced by providing pattern analytics with elegant visual cues to spatial and temporal characteristics.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Interactive Gas Chemistry for Enhanced Science Capabilities of the Energy Exascale Earth System Model Version 3

Atmospheric chemistry plays a crucial role in Earth system models (ESMs), controlling atmospheric composition and radiative balance; it is highly interactive with the physical climate, biogeochemical cycles, and human systems. However, it often imposes computational challenges in an ESM. Here we develop a full troposphere‐stratosphere interactive chemistry module for the US Department of Energy's Energy Exascale Earth System Model (E3SM). We intentionally build a streamlined module based on E3SM version 2 that interacts with other components and maintains all of major chemical and chemistry‐climate feedbacks. The module incorporates a new, highly efficient tracer advection scheme; linearization of stratospheric chemistry; and abridged tropospheric chemical mechanism with 28 reactive tracers. This new model, E3SM‐chem, can readily perform century‐long climate simulations of ozone, methane, and nitrous oxide based on emission scenarios as well as provide hourly budgets for the gas‐phase radicals that drive aerosol chemistry. We evaluate E3SM‐chem with an atmosphere‐only simulation as in the recent climate model intercomparison project (CMIP6) finding results similar to the other CMIP6 models. For the present‐day, E3SM‐chem matches the standard measurement metrics for stratospheric and tropospheric ozone, surface air quality, other key reactive gases like carbon monoxide, and the methane lifetime. Overall, E3SM‐chem maintains the climate fidelity of the baseline model while adding at most 20% to the computational cost of the atmosphere model. Hence, interactive chemistry can be a default configuration for long climate simulations at resolutions of 1° or finer, which is crucial for producing self‐consistent chemistry‐climate feedbacks that alter the climate system.

54 ENVIRONMENTAL SCIENCES↗

sNebula, a network-based algorithm to predict binding between human leukocyte antigens and peptides

Understanding the binding between human leukocyte antigens (HLAs) and peptides is important to understand the functioning of the immune system. Since it is time-consuming and costly to measure the binding between large numbers of HLAs and peptides, computational methods including machine learning models and network approaches have been developed to predict HLA-peptide binding. However, there are several limitations for the existing methods. We developed a network-based algorithm called sNebula to address these limitations. We curated qualitative Class I HLA-peptide binding data and demonstrated the prediction performance of sNebula on this dataset using leave-one-out cross-validation and five-fold cross-validations. Furthermore, this algorithm can predict not only peptides of different lengths and different types of HLAs, but also the peptides or HLAs that have no existing binding data. We believe sNebula is an effective method to predict HLA-peptide binding and thus improve our understanding of the immune system.

60 APPLIED LIFE SCIENCES↗

Integrated Risk-Informed Decision-Making for an ALMR PRISM

Decision-making is the process of identifying decision alternatives, assessing those alternatives based on predefined metrics, selecting an alternative (i.e., making a decision), and then implementing that alternative. The generation of decisions requires a structured, coherent process, or a decision-making process. The overall objective for this work is that the generalized framework is adopted into an autonomous decision-making framework and tailored to specific requirements for various applications. In this context, automation is the use of computing resources to make decisions and implement a structured decision-making process with limited or no human intervention. The overriding goal of automation is to replace or supplement human decision makers with reconfigurable decision-making modules that can perform a given set of tasks rationally, consistently, and reliably. Risk-informed decision-making requires a probabilistic assessment of the likelihood of success given the status of the plant/systems and component health, and a deterministic assessment between plant operating parameters and reactor protection parameters to prevent unnecessary trips and challenges to plant safety systems. The probabilistic portion of the decision-making engine of the supervisory control system is based on the control actions associated with an ALMR PRISM. Newly incorporated into the probabilistic models are the prognostic/diagnostic models developed by Pacific Northwest National Laboratory. These allow decisions to incorporate the health of components into the decision–making process. Once the control options are identified and ranked based on the likelihood of success, the supervisory control system transmits the options to the deterministic portion of the platform. The deterministic portion of the decision-making engine uses thermal-hydraulic modeling and components for an advanced liquid-metal reactor Power Reactor Inherently Safe Module. The deterministic multi-attribute decision-making framework uses various sensor data (e.g., reactor outlet temperature, steam generator drum level) and calculates its position within the challenge state, its trajectory, and its margin within the controllable domain using utility functions to evaluate current and projected plant state space for different control decisions. The metrics that are evaluated are based on reactor trip set points. The integration of the deterministic calculations using multi-physics analyses and probabilistic safety calculations allows for the examination and quantification of margin recovery strategies. This also provides validation of the control options identified from the probabilistic assessment. Thus, the thermalhydraulics analyses are used to validate the control options identified from the probabilistic assessment. Future work includes evaluating other possible metrics and computational efficiencies, and developing a user interface to mimic display panels at a modern nuclear power plant.

97 MATHEMATICS AND COMPUTING↗

Confidence-weighted integration of human and machine judgments for superior decision-making

Large language models (LLMs) can surpass humans in certain forecasting tasks. What role does this leave for humans in the overall decision process? One possibility is that humans, despite performing worse than LLMs, can still add value when teamed with them. A human and machine team can surpass each individual teammate when team members’ confidence is well calibrated and team members diverge in which tasks they find difficult (i.e., calibration and diversity are needed). We simplified and extended a Bayesian approach to combining judgments using a logistic regression framework that integrates confidence-weighted judgments for any number of team members. Using this straightforward method, we demonstrated its effectiveness in both image classification and neuroscience forecasting tasks. Combining human judgments with one or more machines consistently improved overall team performance. Our hope is that this simple and effective strategy for integrating the judgments of humans and machines will lead to productive collaborations.

97 MATHEMATICS AND COMPUTING↗

Explainable Neural Architecture Search (XNAS)

Code for the paper Learning Interpretable Models Through Multi-Objective Neural Architecture Search by Zachariah Carmichael, Tim Moon, and Sam Ade Jacobs. Monumental advances in deep learning have led to unprecedented achievements across a multitude of domains. While the performance of deep neural networks is indubitable, the architectural design and interpretability of such models are nontrivial. Research has been introduced to automate the design of neural network architectures through neural architecture search (NAS). Recent progress has made these methods more pragmatic by exploiting distributed computation and novel optimization algorithms. However, there is little work in optimizing architectures for interpretability. To this end, we propose a multiobjective distributed NAS framework that optimizes for both task performance and introspection. We leverage the non-dominated sorting genetic algorithm (NSGA-II) and explainable AI (XAI) techniques to reward architectures that can be better comprehended by humans. The framework is evaluated on several image classification datasets. We demonstrate that jointly optimizing for introspection ability and task error leads to more disentangled architectures that perform within tolerable error.

Carmichael, ZachariahJ↗

Human machine interface to manually drive rhombic like vehicles such as transport casks in ITER

The Cask and Plug Remote Handling System (CPRHS) and the respective Cask Transfer System (CTS) are designed to transport activated components between the reactor and the hot cell buildings of ITER during maintenance operations. In nominal operation, the CPRHS/CTS shall operate autonomously under human supervision. However, in some unexpected situations, the automatic mode must be overridden and the vehicle must be remotely guided by a human operator due to the harsh conditions of the environment. The CPRHS/CTS is a rhombic-like vehicle with two independent steerable and drivable wheels along its longitudinal axis, giving it omni-directional capabilities. During manual guidance, the human operator has to deal with four degrees of freedom, namely the orientations and speeds of two wheels. This work proposes a Human Machine Interface (HMI) to manage the degrees of freedom and to remotely guide the CPRHS/CTS in ITER taking the most advantages of rhombic like capabilities. Previous work was done to drive each wheel independently, i.e., control the orientation and speed of each wheel independently. The results have shown that the proposed solution is inefficient. The attention of the human operator becomes focused in a single wheel. In addition, the proposed solution cannot assure that the commands accomplish the physical constrains of the vehicle, resulting in slippage or even in clashes. This work proposes a solution that consists in the control of the vehicle looking at the position of its center of mass and its heading in the world frame. The solution is implemented using a rotational disk to control the vehicle heading and a common analogue joystick to control the vector speed of the center of the mass of the vehicle. The number of degrees of freedom reduces to three, i.e., two angles (vehicle heading and the orientation of the vector speed) and a scalar (the magnitude of the speed vector). This is possible using a kinematic model based on the vehicle Instantaneous Center of Rotation (ICR): a geometric approach where, at each time instant, the vehicle describes a circumference (either with a finite or infinite radius). The inverse of the kinematic model transforms the three input parameters of the center of mass into the four parameters for the wheels, preserving the omni-directional capabilities. The solution is implemented and tested using a HMI with a control disk and an analog joystick with two axis. The control disk was specially designed for this solution and implemented using a programmable micro-controller. In the first set of experiments, the HMI communicates with a computer running a simulator of the CPRHS/CTS, with the vehicle kinematics and dynamics, moving in a map of the ITER buildings. In the second set of experiments, the HMI communicates with a scaled prototype of the CPRHS running in a mock-up scenario to obtain more realistic results. Several type of tests were performed to evaluate the usability of the HMI. Different human operators without knowledge neither experience with this interface were invited to test the HMI. The operators had to drive the vehicle from an initial place to a final destination under the following conditions: with a pre-computed path to help guidance, without any path, with the information of the closest obstacles and without any help. The performance was evaluated using the time duration of the operation, the energy required to perform the described path, the risk of collision and, in case of a pre-computed path, the comparison between paths. In addition, each operator tested the HMI several times to evaluate the performance along consecutive trials. (authors)

42 ENGINEERING↗

The effect of entrance flow development on vortex formation and wall shear stress in a curved artery model

In this work, we numerically investigate the effect of entrance condition on the spatial and temporal evolution of multiple three-dimensional vortex pairs and the wall shear stress distribution in a curved artery model. We perform this study using a Newtonian blood-analog fluid subjected to a pulsatile flow with two inflow conditions. The first flow condition is fully developed while the second condition is undeveloped (i.e., uniform). We discuss the connection along the axial direction between regions of organized vorticity observed at various cross sections of the model and compare results between the different entrance conditions. We model a human artery with a simple, rigid 180° curved pipe with a circular cross section and constant curvature, neglecting the effects of taper, torsion, and elasticity. Numerical results are computed from a discontinuous high-order spectral element flow solver. The flow rate used in this study is physiological. We observe differences in secondary flow patterns, especially during the deceleration phase of the physiological waveform where multiple vortical structures of both Dean-type and Lyne-type coexist. The results indicate that decreased axial velocities under an undeveloped condition produce smaller secondary flows that ultimately inhibit growth of any interior flow vortices. We highlight the effect of the entrance condition on the formation of these structures and subsequent appearance of abnormal inner wall shear stresses, which suggest there may be a lower prevalence of cardiovascular disease in curved arteries where the flow is rather undeveloped—a potentially physiologically significant result to help understand the influence of blood flow development on disease.

60 APPLIED LIFE SCIENCES↗

Cyber Graph Queries for Geographically Distributed Data Centers

We present new algorithms for a distributed model for graph computations motivated by limited information sharing we first discussed. Two or more independent entities have collected large social graphs. They wish to compute the result of running graph algorithms on the entire set of relationships. Because the information is sensitive or economically valuable, they do not wish to simply combine the information in a single location. We consider two models for computing the solution to graph algorithms in this setting: 1) limited-sharing: the two entities can share only a polylogarithmic size subgraph; 2) low-trust: the entities must not reveal any information beyond the query answer, assuming they are all honest but curious. We believe this model captures realistic constraints on cooperating autonomous data centers. We have algorithms in both setting for s - t connectivity in both models. We also give an algorithm in the low-communication model for finding a planted clique. This is an anomaly-detection problem, finding a subgraph that is larger and denser than expected. For both the low- communication algorithms, we exploit structural properties of social networks to prove performance bounds better than what is possible for general graphs. For s - t connectivity, we use known properties. For planted clique, we propose a new property: bounded number of triangles per node. This property is based upon evidence from the social science literature. We found that classic examples of social networks do not have the bounded-triangles property. This is because many social networks contain elements that are non-human, such as accounts for a business, or other automated accounts. We describe some initial attempts to distinguish human nodes from automated nodes in social networks based only on topological properties.

97 MATHEMATICS AND COMPUTING↗

Accelerating manufacturing for biomass conversion via integrated process and bench digitalization: a perspective

We present a perspective for accelerating biomass manufacturing via digitalization. We summarize the challenges for manufacturing and identify areas where digitalization can help. A profound potential in using lignocellulosic biomass and renewable feedstocks, in general, is to produce new molecules and products with unmatched properties that have no analog in traditional refineries. Discovering such performance-advantaged molecules and the paths and processes to make them rapidly and systematically can transform manufacturing practices. Furthermore, we discuss retrosynthetic approaches, text mining, natural language processing, and modern machine learning methods to enable digitalization. Laboratory and multiscale computation automation via active learning are crucial to complement existing literature and expedite discovery and valuable data collection without a human in the loop. Such data can help process simulation and optimization select the most promising processes and molecules according to economic, environmental, and societal metrics. We propose the close integration between bench and process scale models and data to exploit the low dimensionality of the data and transform the manufacturing for renewable feedstocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗