AI-aided geometric design of anti-infection catheters.

Bacteria can swim upstream in a narrow tube and pose a clinical threat of urinary tract infection to patients implanted with catheters. Coatings and structured surfaces have been proposed to repel bacteria, but no such approach thoroughly addresses the contamination problem in catheters. Here, on the basis of the physical mechanism of upstream swimming, we propose a novel geometric design, optimized by an artificial intelligence model. Using Escherichia coli, we demonstrate the anti-infection mechanism in microfluidic experiments and evaluate the effectiveness of the design in three-dimensionally printed prototype catheters under clinical flow rates. Our catheter design shows that one to two orders of magnitude improved suppression of bacterial contamination at the upstream end, potentially prolonging the in-dwelling time for catheter use and reducing the overall risk of catheter-associated urinary tract infection.

Artificial Intelligence-Based Video Feedback to Improve Novice Performance on Robotic Suturing Skills: A Pilot Study.

Introduction: Automated skills assessment can provide surgical trainees with objective, personalized feedback during training. Here, we measure the efficacy of artificial intelligence (AI)-based feedback on a robotic suturing task. Materials and Methods: Forty-two participants with no robotic surgical experience were randomized to a control or feedback group and video-recorded while completing two rounds (R1 and R2) of suturing tasks on a da Vinci surgical robot. Participants were assessed on needle handling and needle driving, and feedback was provided via a visual interface after R1. For feedback group, participants were informed of their AI-based skill assessment and presented with specific video clips from R1. For control group, participants were presented with randomly selected video clips from R1 as a placebo. Participants from each group were further labeled as underperformers or innate-performers based on a median split of their technical skill scores from R1. Results: Demographic features were similar between the control (n = 20) and feedback group (n = 22) (p > 0.05). Observing the improvement from R1 to R2, the feedback group had a significantly larger improvement in needle handling score (0.30 vs -0.02, p = 0.018) when compared with the control group, although the improvement of needle driving score was not significant when compared with the control group (0.17 vs -0.40, p = 0.074). All innate-performers exhibited similar improvements across rounds, regardless of feedback (p > 0.05). In contrast, underperformers in the feedback group improved more than the control group in needle handling (p = 0.02). Conclusion: AI-based feedback facilitates surgical trainees' acquisition of robotic technical skills, especially underperformers. Future research will extend AI-based feedback to additional suturing skills, surgical tasks, and experience groups.

Shaping the Water-Harvesting Behavior of Metal-Organic Frameworks Aided by Fine-Tuned GPT Models.

We construct a data set of metal-organic framework (MOF) linkers and employ a fine-tuned GPT assistant to propose MOF linker designs by mutating and modifying the existing linker structures. This strategy allows the GPT model to learn the intricate language of chemistry in molecular representations, thereby achieving an enhanced accuracy in generating linker structures compared with its base models. Aiming to highlight the significance of linker design strategies in advancing the discovery of water-harvesting MOFs, we conducted a systematic MOF variant expansion upon state-of-the-art MOF-303 utilizing a multidimensional approach that integrates linker extension with multivariate tuning strategies. We synthesized a series of isoreticular aluminum MOFs, termed Long-Arm MOFs (LAMOF-1 to LAMOF-10), featuring linkers that bear various combinations of heteroatoms in their five-membered ring moiety, replacing pyrazole with either thiophene, furan, or thiazole rings or a combination of two. Beyond their consistent and robust architecture, as demonstrated by permanent porosity and thermal stability, the LAMOF series offers a generalizable synthesis strategy. Importantly, these 10 LAMOFs establish new benchmarks for water uptake (up to 0.64 g g-1) and operational humidity ranges (between 13 and 53%), thereby expanding the diversity of water-harvesting MOFs.

Scientific discovery in the age of artificial intelligence.

Artificial intelligence (AI) is being increasingly integrated into scientific discovery to augment and accelerate research, helping scientists to generate hypotheses, design experiments, collect and interpret large datasets, and gain insights that might not have been possible using traditional scientific methods alone. Here we examine breakthroughs over the past decade that include self-supervised learning, which allows models to be trained on vast amounts of unlabelled data, and geometric deep learning, which leverages knowledge about the structure of scientific data to enhance model accuracy and efficiency. Generative AI methods can create designs, such as small-molecule drugs and proteins, by analysing diverse data modalities, including images and sequences. We discuss how these methods can help scientists throughout the scientific process and the central issues that remain despite such advances. Both developers and users of AI toolsneed a better understanding of when such approaches need improvement, and challenges posed by poor data quality and stewardship remain. These issues cut across scientific disciplines and require developing foundational algorithmic approaches that can contribute to scientific understanding or acquire it autonomously, making them critical areas of focus for AI innovation.

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol.

We seek to completely revise current models of airborne transmission of respiratory viruses by providing never-before-seen atomic-level views of the SARS-CoV-2 virus within a respiratory aerosol. Our work dramatically extends the capabilities of multiscale computational microscopy to address the significant gaps that exist in current experimental methods, which are limited in their ability to interrogate aerosols at the atomic/molecular level and thus obscure our understanding of airborne transmission. We demonstrate how our integrated data-driven platform provides a new way of exploring the composition, structure, and dynamics of aerosols and aerosolized viruses, while driving simulation method development along several important axes. We present a series of initial scientific discoveries for the SARS-CoV-2 Delta variant, noting that the full scientific impact of this work has yet to be realized.

Capturing fine-grained details for video-based automation of suturing skills assessment.

OBJECTIVES: Manually-collected suturing technical skill scores are strong predictors of continence recovery after robotic radical prostatectomy. Herein, we automate suturing technical skill scoring through computer vision (CV) methods as a scalable method to provide feedback. METHODS: Twenty-two surgeons completed a suturing exercise three times on the Mimic™ Flex VR simulator. Instrument kinematic data (XYZ coordinates of each instrument and pose) were captured at 30 Hz. After standardized training, three human raters manually video segmented suturing task into four sub-stitch phases (Needle handling, Needle targeting, Needle driving, Needle withdrawal) and labeled the corresponding technical skill domains (Needle positioning, Needle entry, Needle driving, and Needle withdrawal). The CV framework extracted RGB features and optical flow frames using a pre-trained AlexNet. Additional CV strategies including auxiliary supervision (using kinematic data during training only) and attention mechanisms were implemented to improve performance. RESULTS: This study included data from 15 expert surgeons (median caseload 300 [IQR 165-750]) and 7 training surgeons (0 [IQR 0-8]). In all, 226 virtual sutures were captured. Automated assessments for Needle positioning performed best with the simplest approach (1 s video; AUC 0.749). Remaining skill domains exhibited improvements with the implementation of auxiliary supervision and attention mechanisms when deployed separately (AUC 0.604-0.794). All techniques combined produced the best performance, particularly for Needle driving and Needle withdrawal (AUC 0.959 and 0.879, respectively). CONCLUSIONS: This study demonstrated the best performance of automated suturing technical skills assessment to date using advanced CV techniques. Future work will determine if a "human in the loop" is necessary to verify surgeon evaluations.

Assessing the efficacy of dissection gestures in robotic surgery.

Our group previously defined a dissection gesture classification system that deconstructs robotic tissue dissection into its most elemental yet meaningful movements. The purpose of this study was to expand upon this framework by adding an assessment of gesture efficacy (ineffective, effective, or erroneous) and analyze dissection patterns between groups of surgeons of varying experience. We defined three possible gesture efficacies as ineffective (no meaningful effect on the tissue), effective (intended effect on the tissue), and erroneous (unintended disruption of the tissue). Novices (0 prior robotic cases), intermediates (1-99 cases), and experts (≥ 100 cases) completed a robotic dissection task in a dry-lab training environment. Video recordings were reviewed to classify each gesture and determine its efficacy, then dissection patterns between groups were analyzed. 23 participants completed the task, with 9 novices, 8 intermediates with median caseload 60 (IQR 41-80), and 6 experts with median caseload 525 (IQR 413-900). For gesture selection, we found increasing experience associated with increasing proportion of overall dissection gestures (p = 0.009) and decreasing proportion of retraction gestures (p = 0.009). For gesture efficacy, novices performed the greatest proportion of ineffective gestures (9.8%, p < 0.001), intermediates commit the greatest proportion of erroneous gestures (26.8%, p < 0.001), and the three groups performed similar proportions of overall effective gestures, though experts performed the greatest proportion of effective retraction gestures (85.6%, p < 0.001). Between groups of experience, we found significant differences in gesture selection and gesture efficacy. These relationships may provide insight into further improving surgical training.

GenSLMs: Genome-scale language models reveal SARS-CoV-2 evolutionary dynamics.

We seek to transform how new and emergent variants of pandemic-causing viruses, specifically SARS-CoV-2, are identified and classified. By adapting large language models (LLMs) for genomic data, we build genome-scale language models (GenSLMs) which can learn the evolutionary landscape of SARS-CoV-2 genomes. By pre-training on over 110 million prokaryotic gene sequences and fine-tuning a SARS-CoV-2-specific model on 1.5 million genomes, we show that GenSLMs can accurately and rapidly identify variants of concern. Thus, to our knowledge, GenSLMs represents one of the first whole genome scale foundation models which can generalize to other prediction tasks. We demonstrate scaling of GenSLMs on GPU-based supercomputers and AI-hardware accelerators utilizing 1.63 Zettaflops in training runs with a sustained performance of 121 PFLOPS in mixed precision and peak of 850 PFLOPS. We present initial scientific insights from examining GenSLMs in tracking evolutionary dynamics of SARS-CoV-2, paving the path to realizing this on large biological data.

Using Real-time Feedback To Improve Surgical Performance on a Robotic Tissue Dissection Task.

Background: There is no standard for the feedback that an attending surgeon provides to a training surgeon, which may lead to variable outcomes in teaching cases. Objective: To create and administer standardized feedback to medical students in an attempt to improve performance and learning. Design setting and participants: A cohort of 45 medical students was recruited from a single medical school. Participants were randomly assigned to two groups. Both completed two rounds of a robotic surgical dissection task on a da Vinci Xi surgical system. The first round was the baseline assessment. In the second round, one group received feedback and the other served as the control (no feedback). Outcome measurements and statistical analysis: Video from each round was retrospectively reviewed by four blinded raters and given a total error tally (primary outcome) and a technical skills score (Global Evaluative Assessment of Robotic Surgery [GEARS]). Generalized linear models were used for statistical modeling. According to their initial performance, each participant was categorized as either an innate performer or an underperformer, depending on whether their error tally was above or below the median. Results and limitations: In round 2, the intervention group had a larger decrease in error rate than the control group, with a risk ratio (RR) of 1.51 (95% confidence interval [CI] 1.07-2.14; p = 0.02). The intervention group also had a greater increase in GEARS score in comparison to the control group, with a mean group difference of 2.15 (95% CI 0.81-3.49; p < 0.01). The interaction effect between innate performers versus underperformers and the intervention was statistically significant for the error rates, at F(1,38) = 5.16 (p = 0.03). Specifically, the intervention had a statistically significant effect on the error rate for underperformers (RR 2.23, 95% CI 1.37-3.62; p < 0.01) but not for innate performers (RR 1.03, 95% CI 0.63-1.68; p = 0.91). Conclusions: Real-time feedback improved performance globally compared to the control. The benefit of real-time feedback was stronger for underperformers than for trainees with innate skill. Patient summary: We found that real-time feedback during a training task using a surgical robot improved the performance of trainees when the task was repeated. This feedback approach could help in training doctors in robotic surgery.

Informing geometric deep learning with electronic interactions to accelerate quantum chemistry.

Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. However, existing machine learning techniques are challenged by the scarcity of training data when exploring unknown chemical spaces. We overcome this barrier by systematically incorporating knowledge of molecular electronic structure into deep learning. By developing a physics-inspired equivariant neural network, we introduce a method to learn molecular representations based on the electronic interactions among atomic orbitals. Our method, OrbNet-Equi, leverages efficient tight-binding simulations and learned mappings to recover high-fidelity physical quantities. OrbNet-Equi accurately models a wide spectrum of target properties while being several orders of magnitude faster than density functional theory. Despite only using training samples collected from readily available small-molecule libraries, OrbNet-Equi outperforms traditional semiempirical and machine learning-based methods on comprehensive downstream benchmarks that encompass diverse main-group chemical processes. Our method also describes interactions in challenging charge-transfer complexes and open-shell systems. We anticipate that the strategy presented here will help to expand opportunities for studies in chemistry and materials science, where the acquisition of experimental or reference training data is costly.

Neural-Fly enables rapid learning for agile flight in strong winds.

Executing safe and precise flight maneuvers in dynamic high-speed winds is important for the ongoing commoditization of uninhabited aerial vehicles (UAVs). However, because the relationship between various wind conditions and its effect on aircraft maneuverability is not well understood, it is challenging to design effective robot controllers using traditional control design methods. We present Neural-Fly, a learning-based approach that allows rapid online adaptation by incorporating pretrained representations through deep learning. Neural-Fly builds on two key observations that aerodynamics in different wind conditions share a common representation and that the wind-specific part lies in a low-dimensional space. To that end, Neural-Fly uses a proposed learning algorithm, domain adversarially invariant meta-learning (DAIML), to learn the shared representation, only using 12 minutes of flight data. With the learned representation as a basis, Neural-Fly then uses a composite adaptation law to update a set of linear coefficients for mixing the basis elements. When evaluated under challenging wind conditions generated with the Caltech Real Weather Wind Tunnel, with wind speeds up to 43.6 kilometers/hour (12.1 meters/second), Neural-Fly achieves precise flight control with substantially smaller tracking error than stateof-the-art nonlinear and adaptive controllers. In addition to strong empirical performance, the exponential stability of Neural-Fly results in robustness guarantees. Last, our control design extrapolates to unseen wind conditions, is shown to be effective for outdoor flights with only onboard sensors, and can transfer across drones with minimal performance degradation.

The Relationship Between Technical Skills, Cognitive Workload, and Errors During Robotic Surgical Exercises.

Purpose: We attempt to understand the relationship between surgeon technical skills, cognitive workload, and errors during a simulated robotic dissection task. Materials and Methods: Participant surgeons performed a robotic surgery dissection exercise. Participants were grouped based on surgical experience. Technical skills were evaluated utilizing the validated Global Evaluative Assessment of Robotic Skills (GEARS) assessment tool. The dissection task was evaluated for errors during active dissection or passive retraction maneuvers. We quantified cognitive workload of surgeon participants as an index of cognitive activity (ICA), derived from task-evoked pupillary response metrics; ICA ranged 0 to 1, with 1 representing maximum ICA. Generalized estimating equation (GEE) was used for all modelings to establish relationships between surgeon technical skills, cognitive workload, and errors. Results: We found a strong association between technical skills as measured by multiple GEARS domains (depth perception, force sensitivity, and robotic control) and passive errors, with higher GEARS scores associated with a lower relative risk of errors (all p < 0.01). For novice surgeons, as average GEARS scores increased, the average estimated ICA decreased. In contrast, as average GEARS increased for expert surgeons, the average estimated ICA increased. When exhibiting optimal technical skill (maximal GEARS scores), novices and experts reached a similar range of ICA scores (ICA: 0.47 and 0.42, respectively). Conclusions: This study found that there is an optimal cognitive workload level for surgeons of all experience levels during our robotic surgical exercise. Select technical skill domains were strong predictors of errors. Future research will explore whether an ideal cognitive workload range truly optimizes surgical training and reduces surgical errors.

Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action.

The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) replication transcription complex (RTC) is a multi-domain protein responsible for replicating and transcribing the viral mRNA inside a human cell. Attacking RTC function with pharmaceutical compounds is a pathway to treating COVID-19. Conventional tools, e.g., cryo-electron microscopy and all-atom molecular dynamics (AAMD), do not provide sufficiently high resolution or timescale to capture important dynamics of this molecular machine. Consequently, we develop an innovative workflow that bridges the gap between these resolutions, using mesoscale fluctuating finite element analysis (FFEA) continuum simulations and a hierarchy of AI-methods that continually learn and infer features for maintaining consistency between AAMD and FFEA simulations. We leverage a multi-site distributed workflow manager to orchestrate AI, FFEA, and AAMD jobs, providing optimal resource utilization across HPC centers. Our study provides unprecedented access to study the SARS-CoV-2 RTC machinery, while providing general capability for AI-enabled multi-resolution simulations at scale.

#COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol.

We seek to completely revise current models of airborne transmission of respiratory viruses by providing never-before-seen atomic-level views of the SARS-CoV-2 virus within a respiratory aerosol. Our work dramatically extends the capabilities of multiscale computational microscopy to address the significant gaps that exist in current experimental methods, which are limited in their ability to interrogate aerosols at the atomic/molecular level and thus ob-scure our understanding of airborne transmission. We demonstrate how our integrated data-driven platform provides a new way of exploring the composition, structure, and dynamics of aerosols and aerosolized viruses, while driving simulation method development along several important axes. We present a series of initial scientific discoveries for the SARS-CoV-2 Delta variant, noting that the full scientific impact of this work has yet to be realized. ACM REFERENCE FORMAT: Abigail Dommer 1† , Lorenzo Casalino 1† , Fiona Kearns 1† , Mia Rosenfeld 1 , Nicholas Wauer 1 , Surl-Hee Ahn 1 , John Russo, 2 Sofia Oliveira 3 , Clare Morris 1 , AnthonyBogetti 4 , AndaTrifan 5,6 , Alexander Brace 5,7 , TerraSztain 1,8 , Austin Clyde 5,7 , Heng Ma 5 , Chakra Chennubhotla 4 , Hyungro Lee 9 , Matteo Turilli 9 , Syma Khalid 10 , Teresa Tamayo-Mendoza 11 , Matthew Welborn 11 , Anders Christensen 11 , Daniel G. A. Smith 11 , Zhuoran Qiao 12 , Sai Krishna Sirumalla 11 , Michael O'Connor 11 , Frederick Manby 11 , Anima Anandkumar 12,13 , David Hardy 6 , James Phillips 6 , Abraham Stern 13 , Josh Romero 13 , David Clark 13 , Mitchell Dorrell 14 , Tom Maiden 14 , Lei Huang 15 , John McCalpin 15 , Christo- pherWoods 3 , Alan Gray 13 , MattWilliams 3 , Bryan Barker 16 , HarindaRajapaksha 16 , Richard Pitts 16 , Tom Gibbs 13 , John Stone 6 , Daniel Zuckerman 2 *, Adrian Mulholland 3 *, Thomas MillerIII 11,12 *, ShantenuJha 9 *, Arvind Ramanathan 5 *, Lillian Chong 4 *, Rommie Amaro 1 *. 2021. #COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy ofDeltaSARS-CoV-2 in a Respiratory Aerosol. In Supercomputing '21: International Conference for High Perfor-mance Computing, Networking, Storage, and Analysis . ACM, New York, NY, USA, 14 pages. https://doi.org/finalDOI.

A systematic review of virtual reality for the assessment of technical skills in neurosurgery.

OBJECTIVE: Virtual reality (VR) and augmented reality (AR) systems are increasingly available to neurosurgeons. These systems may provide opportunities for technical rehearsal and assessments of surgeon performance. The assessment of neurosurgeon skill in VR and AR environments and the validity of VR and AR feedback has not been systematically reviewed. METHODS: A systematic review following the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines was conducted through MEDLINE and PubMed. Studies published in English between January 1990 and February 2021 describing the use of VR or AR to quantify surgical technical performance of neurosurgeons without the use of human raters were included. The types and categories of automated performance metrics (APMs) from each of these studies were recorded. RESULTS: Thirty-three VR studies were included in the review; no AR studies met inclusion criteria. VR APMs were categorized as either distance to target, force, kinematics, time, blood loss, or volume of resection. Distance and time were the most well-studied APM domains, although all domains were effective at differentiating surgeon experience levels. Distance was successfully used to track improvements with practice. Examining volume of resection demonstrated that attending surgeons removed less simulated tumor but preserved more normal tissue than trainees. More recently, APMs have been used in machine learning algorithms to predict level of training with a high degree of accuracy. Key limitations to enhanced-reality systems include limited AR usage for automated surgical assessment and lack of external and longitudinal validation of VR systems. CONCLUSIONS: VR has been used to assess surgeon performance across a wide spectrum of domains. The VR environment can be used to quantify surgeon performance, assess surgeon proficiency, and track training progression. AR systems have not yet been used to provide metrics for surgeon performance assessment despite potential for intraoperative integration. VR-based APMs may be especially useful for metrics that are difficult to assess intraoperatively, including blood loss and extent of resection.