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DOE OSTI2026

Causality-respecting adaptive refinement for PINNs: enabling precise interface evolution in phase field modeling

Physics-informed neural networks (PINNs) have emerged as a powerful tool for solving physical systems described by partial differential equations (PDEs). However, their accuracy in dynamical systems, particularly those involving sharp moving boundaries with complex initial morphologies, remains a challenge. Here, this study introduces an approach combining residual-based adaptive refinement (RBAR) with causality-informed training to enhance the performance of PINNs in solving spatio-temporal PDEs. Our method employs a three-step iterative process: initial causality-based training, RBAR-guided domain refinement, and subsequent causality training on the refined mesh. Applied to the Allen-Cahn equation, a widely-used model in phase field simulations, our approach demonstrates significant improvements in solution accuracy and computational efficiency over traditional PINNs. Notably, we observe an ‘overshoot and relocate’ phenomenon in dynamic cases with complex morphologies, showcasing the method’s adaptive error correction capabilities. This synergistic interaction between RBAR and causality training enables accurate capture of interface evolution, even in challenging scenarios where traditional PINNs fail. Our framework not only resolves the limitations of uniform refinement strategies but also provides a generalizable methodology for solving a broad range of spatio-temporal PDEs. The enhanced performance of the RBAR–causality combined framework demonstrates its strong potential for advancing PINN-based modeling of physical systems characterized by complex, evolving interfaces.

Allen-Cahn equations↗

NASA NTRS2005

Monitoring a Complex Physical System using a Hybrid Dynamic Bayes Net

The Reverse Water Gas Shift system (RWGS) is a complex physical system designed to produce oxygen from the carbon dioxide atmosphere on Mars. If sent to Mars, it would operate without human supervision, thus requiring a reliable automated system for monitoring and control. The RWGS presents many challenges typical of real-world systems, including: noisy and biased sensors, nonlinear behavior, effects that are manifested over different time granularities, and unobservability of many important quantities. In this paper we model the RWGS using a hybrid (discrete/continuous) Dynamic Bayesian Network (DBN), where the state at each time slice contains 33 discrete and 184 continuous variables. We show how the system state can be tracked using probabilistic inference over the model. We discuss how to deal with the various challenges presented by the RWGS, providing a suite of techniques that are likely to be useful in a wide range of applications. In particular, we describe a general framework for dealing with nonlinear behavior using numerical integration techniques, extending the successful Unscented Filter. We also show how to use a fixed-point computation to deal with effects that develop at different time scales, specifically rapid changes occuring during slowly changing processes. We test our model using real data collected from the RWGS, demonstrating the feasibility of hybrid DBNs for monitoring complex real-world physical systems.

Lerner, Uri↗

DOE OSTI2024

Spatially Local Surrogate Modeling of Subgrid-Scale Effects in Idealized Atmospheric Flows: A Deep Learned Approach Using High-Resolution Simulation Data

Abstract We introduce a machine learned surrogate model from high-resolution simulation data to capture the subgrid-scale effects in dry, stratified atmospheric flows. We use deep neural networks (NNs) to model the spatially local state differences between a coarse-resolution simulation and a high-resolution simulation. The setup enables the capture of both dissipative and antidissipative effects in the state differences. The NN model is able to accurately capture the state differences in offline tests outside the training regime. In online tests intended for production use, the NN-coupled coarse simulation has higher accuracy over a significant period of time compared to the coarse-resolution simulation without any correction. We provide evidence of the capability of the NN model to accurately capture high-gradient regions in the flow field. With the accumulation of the errors, the NN-coupled simulation becomes computationally unstable after approximately 90 coarse simulation time steps. Insights gained from these surrogate models further pave the way for formulating stable, complex, physics-based spatially local NN models which are driven by traditional subgrid-scale turbulence closure models. Significance Statement Flows in the atmosphere are highly chaotic and turbulent, comprising flow structures of broad scales. For effective computational modeling of atmospheric flows, the effects of the small- and large-scale structures need to be captured by the simulations. Capturing the small-scale structures requires fine-resolution simulations. Even with the current state-of-the-art supercomputers, it can be prohibitively expensive to simulate these flows when computed for the entire earth over climate time scales. Thus, it is necessary to focus on the larger-scale structures using a coarse-resolution simulation while capturing the effects of the smaller-scale structures using some parameterization (approximation) scheme and incorporating it into the coarse-resolution simulation. We use machine learning to model the effects of the small-scale structures (subgrid-scale effects) in atmospheric flows. Data from a fine-resolution simulation is used to compute the missing subgrid-scale effects in coarse-resolution simulations. We then use machine learning models to approximate these differences between the coarse- and fine-resolution simulations. We see improved accuracy for the coarse-resolution simulations when corrected using these machine learned models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Machine learning and deep learning for mineralogy interpretation and CO 2 saturation estimation in geological carbon Storage: A case study in the Illinois Basin

Carbon capture and storage (CCS) is a promising approach to simultaneously maintaining energy security and reducing carbon dioxide (CO 2 ) emissions under the current energy portfolio that is dominated by fossil fuel energy. Pre-injection formation characterization and post-injection CO 2 monitoring are two critical tasks to guarantee storage efficiency in CCS. The CCS projects in the Illinois Basin, the first large-scale CO 2 injection into saline aquifers in the United States, employed conventional and the latest pulsed neutron logging (PNL) tools for mineralogy interpretation and CO 2 saturation estimation, which provide valuable references for future CCS projects. Because of the inherent fuzziness of petrophysical measurements and complex subsurface heterogeneity, interpreting well-logging data is time-consuming, and its accuracy can be user-biased. In recent years, data-driven methods have been widely used to capture the non-linear patterns between input features and interpretation results. This work applied and evaluated four commonly used machine learning (ML) models, including ridge regression (RR), random forest (RF), gradient boosting regression (GBR), support vector regression (SVR), and one deep learning (DL) model, the artificial neural network (ANN). We optimized the hyperparameters of the four ML models and the DL model using the simulated annealing algorithm and the grid search strategy, respectively. The input features of the mineralogy interpretation models were eleven conventional well-logging parameters, and the label data (i.e., ground truth) were the porosity and volumetric fractions of six minerals, including quartz, feldspar, dolomite, calcite, clay, and iron minerals. The results demonstrated that the GBR and RF models were superior in predicting volumetric fractions of minerals and porosity; label data with low coefficient of variation (CV) values tended to yield better performance. For CO 2 saturation estimation, the RF was the best-performing model, followed by SVR, ANN, GBR, and RR. Furthermore, we conducted feature importance ranking using the permutation importance algorithm and found that the formation sigma and well pressure were the most important features in this study. In conclusion, the study of CCS projects in the Illinois Basin bridges the gap between the limited knowledge and understanding of geological carbon storage and the increasing demand for reliable, cost-effective, and sustainable energy solutions.

58 GEOSCIENCES↗

DOE OSTI2024

Solving differential‐algebraic equations in power system dynamic analysis with quantum computing

Abstract Power system dynamics are generally modeled by high dimensional non‐linear differential‐algebraic equations (DAEs) given a large number of components forming the network. These DAEs' complexity can grow exponentially due to the increasing penetration of distributed energy resources, whereas their computation time becomes sensitive due to the increasing interconnection of the power grid with other energy systems. This paper demonstrates the use of quantum computing algorithms to solve DAEs for power system dynamic analysis. We leverage a symbolic programming framework to equivalently convert the power system's DAEs into ordinary differential equations (ODEs) using index reduction methods and then encode their data into qubits using amplitude encoding. The system non‐linearity is captured by Hamiltonian simulation with truncated Taylor expansion so that state variables can be updated by a quantum linear equation solver. Our results show that quantum computing can solve the power system's DAEs accurately with a computational complexity polynomial in the logarithm of the system dimension. We also illustrate the use of recent advanced tools in scientific machine learning for implementing complex computing concepts, that is, Taylor expansion, DAEs/ODEs transformation, and quantum computing solver with abstract representation for power engineering applications.

computational complexity↗

DOE OSTI2022

Machine learning predictions for local electronic properties of disordered correlated electron systems

We present a scalable machine learning (ML) model to predict local electronic properties such as on-site electron number and double occupation for disordered correlated electron systems. Our approach is based on the locality principle, or the nearsightedness nature, of many-electron systems, which means local electronic properties depend mainly on the immediate environment. A ML model is developed to encode this complex dependence of local quantities on the neighborhood. We demonstrate our approach using the square-lattice Anderson-Hubbard model, which is a paradigmatic system for studying the interplay between Mott transition and Anderson localization. We develop a lattice descriptor based on the group-theoretical method to represent the on-site random potentials within a finite region. The resultant feature variables are used as input to a multilayer fully connected neural network, which is trained from data sets of variational Monte Carlo (VMC) simulations on small systems. We show that the ML predictions agree reasonably well with the VMC data. Our work underscores the promising potential of ML methods for multiscale modeling of correlated electron systems.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Sheaves as a Framework for Understanding and Interpreting Model Fit

As data grows in size and complexity, finding frameworks which aid in interpretation and analysis has become critical. This is particularly true when data comes from complex systems where extensive structure is available, but must be drawn from peripheral sources. In this paper we argue that in such situations, sheaves can provide a natural framework to analyze how well a statistical model fits at the local level (that is, on subsets of related datapoints) vs the global level (on all the data). The sheaf-based approach that we propose is suitably general enough to be useful in a range of applications, from analyzing sensor networks to understanding the feature space of a deep learning model.

Kvinge, Henry J.↗

DOE OSTI2022

Towards mapping biodiversity from above: Can fusing lidar and hyperspectral remote sensing predict taxonomic, functional, and phylogenetic tree diversity in temperate forests?

Abstract Aim Rapid global change is impacting the diversity of tree species and essential ecosystem functions and services of forests. It is therefore critical to understand and predict how the diversity of tree species is spatially distributed within and among forest biomes. Satellite remote sensing platforms have been used for decades to map forest structure and function but are limited in their capacity to monitor change by their relatively coarse spatial resolution and the complexity of scales at which different dimensions of biodiversity are observed in the field. Recently, airborne remote sensing platforms making use of passive high spectral resolution (i.e., hyperspectral) and active lidar data have been operationalized, providing an opportunity to disentangle how biodiversity patterns vary across space and time from field observations to larger scales. Most studies to date have focused on single sites and/or one sensor type; here we ask how multiple sensor types from the National Ecological Observatory Network’s Airborne Observation Platform (NEON AOP) perform across multiple sites in a single biome at the NEON field plot scale (i.e., 40 m × 40 m). Location Eastern USA. Time period 2017–2018. Taxa studied Trees. Methods With a fusion of hyperspectral and lidar data from the NEON AOP, we assess the ability of high resolution remotely sensed metrics to measure biodiversity variation across eastern US temperate forests. We examine how taxonomic, functional, and phylogenetic measures of alpha diversity vary spatially and assess to what degree remotely sensed metrics correlate with in situ biodiversity metrics. Results Models using estimates of forest function, canopy structure, and topographic diversity performed better than models containing each category alone. Our results show that canopy structural diversity, and not just spectral reflectance, is critical to predicting biodiversity. Main conclusions We found that an approach that jointly leverages spectral properties related to leaf and canopy functional traits and forest health, lidar derived estimates of forest structure, fine‐resolution topographic diversity, and careful consideration of biogeographical differences within and among biomes is needed to accurately map biodiversity variation from above.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1989

The role of the host in a cooperating mainframe and workstation environment, volumes 1 and 2

In recent years, advancements made in computer systems have prompted a move from centralized computing based on timesharing a large mainframe computer to distributed computing based on a connected set of engineering workstations. A major factor in this advancement is the increased performance and lower cost of engineering workstations. The shift to distributed computing from centralized computing has led to challenges associated with the residency of application programs within the system. In a combined system of multiple engineering workstations attached to a mainframe host, the question arises as to how does a system designer assign applications between the larger mainframe host and the smaller, yet powerful, workstation. The concepts related to real time data processing are analyzed and systems are displayed which use a host mainframe and a number of engineering workstations interconnected by a local area network. In most cases, distributed systems can be classified as having a single function or multiple functions and as executing programs in real time or nonreal time. In a system of multiple computers, the degree of autonomy of the computers is important; a system with one master control computer generally differs in reliability, performance, and complexity from a system in which all computers share the control. This research is concerned with generating general criteria principles for software residency decisions (host or workstation) for a diverse yet coupled group of users (the clustered workstations) which may need the use of a shared resource (the mainframe) to perform their functions.

Kusmanoff, Antone↗

NASA NTRS1998

Tools for Atmospheric Radiative Transfer: Streamer and FluxNet

Two tools for the solution of radiative transfer problems are presented. Streamer is a highly flexible medium spectral resolution radiative transfer model based on the plane-parallel theory of radiative transfer. Capable of computing either fluxes or radiances, it is suitable for studying radiative processes at the surface or within the atmosphere and for the development of remote-sensing algorithms. FluxNet is a fast neural network-based implementation of Streamer for computing surface fluxes. It allows for a sophisticated treatment of radiative processes in the analysis of large data sets and potential integration into geophysical models where computational efficiency is an issue. Documentation and tools for the development of alternative versions of Fluxnet are available. Collectively, Streamer and FluxNet solve a wide variety of problems related to radiative transfer: Streamer provides the detail and sophistication needed to perform basic research on most aspects of complex radiative processes while the efficiency and simplicity of FluxNet make it ideal for operational use.

Key, Jeffrey R.↗

NASA NTRS2000

NASA Information Technology Implementation Plan

NASA's Information Technology (IT) resources and IT support continue to be a growing and integral part of all NASA missions. Furthermore, the growing IT support requirements are becoming more complex and diverse. The following are a few examples of the growing complexity and diversity of NASA's IT environment. NASA is conducting basic IT research in the Intelligent Synthesis Environment (ISE) and Intelligent Systems (IS) Initiatives. IT security, infrastructure protection, and privacy of data are requiring more and more management attention and an increasing share of the NASA IT budget. Outsourcing of IT support is becoming a key element of NASA's IT strategy as exemplified by Outsourcing Desktop Initiative for NASA (ODIN) and the outsourcing of NASA Integrated Services Network (NISN) support. Finally, technology refresh is helping to provide improved support at lower cost. Recently the NASA Automated Data Processing (ADP) Consolidation Center (NACC) upgraded its bipolar technology computer systems with Complementary Metal Oxide Semiconductor (CMOS) technology systems. This NACC upgrade substantially reduced the hardware maintenance and software licensing costs, significantly increased system speed and capacity, and reduced customer processing costs by 11 percent.

Source record↗

NASA NTRS2004

A Survey of Collectives

Due to the increasing sophistication and miniaturization of computational components, complex, distributed systems of interacting agents are becoming ubiquitous. Such systems, where each agent aims to optimize its own performance, but where there is a well-defined set of system-level performance criteria, are called collectives. The fundamental problem in analyzing/designing such systems is in determining how the combined actions of self-interested agents leads to 'coordinated' behavior on a iarge scale. Examples of artificial systems which exhibit such behavior include packet routing across a data network, control of an array of communication satellites, coordination of multiple deployables, and dynamic job scheduling across a distributed computer grid. Examples of natural systems include ecosystems, economies, and the organelles within a living cell. No current scientific discipline provides a thorough understanding of the relation between the structure of collectives and how well they meet their overall performance criteria. Although still very young, research on collectives has resulted in successes both in understanding and designing such systems. It is eqected that as it matures and draws upon other disciplines related to collectives, this field will greatly expand the range of computationally addressable tasks. Moreover, in addition to drawing on them, such a fully developed field of collective intelligence may provide insight into already established scientific fields, such as mechanism design, economics, game theory, and population biology. This chapter provides a survey to the emerging science of collectives.

Tumer, Kagan↗

NASA NTRS2007

NASA Tech Briefs, March 2007

Topics include: Advanced Systems for Monitoring Underwater Sounds; Wireless Data-Acquisition System for Testing Rocket Engines; Processing Raw HST Data With Up-to-Date Calibration Data; Mobile Collection and Automated Interpretation of EEG Data; System for Secure Integration of Aviation Data; Servomotor and Controller Having Large Dynamic Range; Digital Multicasting of Multiple Audio Streams; Translator for Optimizing Fluid-Handling Components; AIRSAR Web-Based Data Processing; Pattern Matcher for Trees Constructed From Lists; Reducing a Knowledge-Base Search Space When Data Are Missing; Ground-Based Correction of Remote-Sensing Spectral Imagery; State-Chart Autocoder; Pointing History Engine for the Spitzer Space Telescope; Low-Friction, High-Stiffness Joint for Uniaxial Load Cell; Magnet-Based System for Docking of Miniature Spacecraft; Electromechanically Actuated Valve for Controlling Flow Rate; Plumbing Fixture for a Microfluidic Cartridge; Camera Mount for a Head-Up Display; Core-Cutoff Tool; Recirculation of Laser Power in an Atomic Fountain; Simplified Generation of High-Angular-Momentum Light Beams; Imaging Spectrometer on a Chip; Interferometric Quantum-Nondemolition Single-Photon Detectors; Ring-Down Spectroscopy for Characterizing a CW Raman Laser; Complex Type-II Interband Cascade MQW Photodetectors; Single-Point Access to Data Distributed on Many Processors; Estimating Dust and Water Ice Content of the Martian Atmosphere From THEMIS Data; Computing a Stability Spectrum by Use of the HHT; Theoretical Studies of Routes to Synthesis of Tetrahedral N4; Estimation Filter for Alignment of the Spitzer Space Telescope; Antenna for Measuring Electric Fields Within the Inner Heliosphere; Improved High-Voltage Gas Isolator for Ion Thruster; and Hybrid Mobile Communication Networks for Planetary Exploration.

Source record↗

NASA NTRSDate not supplied

I’ve Looked at Clouds from Both Sides, Now: Viewpoints from Surface and Spaceborne Lidar Systems

Clouds play a critical role in the Earth’s climate system because they are inextricably linked to the hydrological cycle and radiation budget. Information about cloud height, thickness, occurrence, and amount are critical inputs for a host of numerical applications involving climate research. Therefore, it is important to have highly accurate and quantitative data records of cloud properties that span several years and geographic regions. Verification of even the most basic modeling processes demands long term and continuous observations of global cloud occurrence, if there is to be any confidence in their fidelity. For a number of reasons, however, it is impossible to gauge the complexities of clouds from a single source. Fundamentally, an array of remote sensing methods is needed in order to provide a complete picture. Within the Micropulse Lidar Network (MPLNET), we have developed a new algorithm to improve the quality of our cloud products. The largest impact of the changes to the cloud detection algorithm is evident with high clouds (those with cloud base > 5 km). Furthermore, polarized measurements enable us to determine the cloud thermodynamic phase. Naturally, the next step is to investigate how these improvements compare with observations from spaceborne lidars (e.g. CALIOP) which have a better (unobstructed) view of high clouds. Recent advances in remote sensing have revealed that cirrus clouds are the most common cloud genus observed in the atmosphere. Furthermore, cirrus skew highly towards relatively low cloud optical depths, as observed from both surface and spaceborne viewpoints. The radiative impacts of these findings are quite significant, considering the cumulative effect cirrus exhibit when compared to low clouds.

Jasper R Lewis↗

NASA NTRS1981

System data communication structures for active-control transport aircraft, volume 2

The application of communication structures to advanced transport aircraft are addressed. First, a set of avionic functional requirements is established, and a baseline set of avionics equipment is defined that will meet the requirements. Three alternative configurations for this equipment are then identified that represent the evolution toward more dispersed systems. Candidate communication structures are proposed for each system configuration, and these are compared using trade off analyses; these analyses emphasize reliability but also address complexity. Multiplex buses are recognized as the likely near term choice with mesh networks being desirable for advanced, highly dispersed systems.

Hopkins, A. L.↗

DOE OSTI2024

EMT data generation

The integration of inverter-based resources (IBRs) in power systems is accelerating, bringing with it significant benefits such as reduced greenhouse gas emissions, improved grid resilience, and increased energy independence. Despite these advantages, the widespread adoption of IBRs introduces several challenges, including issues related to grid stability, increased operational complexity, and the need for updated regulatory frameworks. To address these challenges, IEEE released Standard 2800 in 2022, which sets forth the necessary interconnection capabilities and performance criteria for IBRs connected to transmission and sub-transmission systems. This standard outlines the performance requirements to ensure the reliable integration of IBRs into the bulk power system. Furthermore, in 2023, the North American Electric Reliability Corporation (NERC) published a reliability guideline for electromagnetic transient (EMT) modeling of BPS-connected IBRs. This guideline provides recommendations for developing EMT model requirements, performing model quality checks, and implementing verification practices specifically for EMT models representing BPS-connected inverter-based resources in reliability studies conducted by transmission planners and planning coordinators. These standards and guidelines have a profound impact on EMT studies for transmission networks, influencing system stability analyses, grid recovery and resynchronization processes, fault ride-through evaluations, protection and coordination strategies, advanced control methodologies, and the inclusion of IBRs in transient models of transmission networks. As a result, the generation of EMT data is crucial for conducting various transient-based studies to understand the impact of IBRs. EMT data generation use cases serve as the basis for scenarios in event detection and identification use cases, providing comprehensive details about EMT data generation for transmission grids with inverter-based resources. These use cases supply sufficient training and validation datasets for subsequent EMT analysis algorithms.

Xia, Qianxue↗

DOE OSTI2021

Adaptive machine learning for time-varying systems: low dimensional latent space tuning

Machine learning (ML) tools such as encoder-decoder convolutional neural networks (CNN) can represent incredibly complex nonlinear functions which map between combinations of images and scalars. For example, CNNs can be used to map combinations of accelerator parameters and images which are 2D projections of the 6D phase space distributions of charged particle beams as they are transported between various particle accelerator locations. Despite their strengths, applying ML to time-varying systems, or systems with shifting distributions, is an open problem, especially for large systems for which collecting new data for re-training is impractical or interrupts operations. Particle accelerators are one example of large time-varying systems for which collecting detailed training data requires lengthy dedicated beam measurements which may no longer be available during regular operations. We present a novel method of adaptive ML for time-varying systems. Our approach is to map very high (N ≈ 100k) dimensional inputs (a combination of scalar parameters and images) into the low dimensional (N ≈ 2) latent space at the output of the encoder section of an encoder-decoder CNN. We then actively tune the low dimensional latent space-based representation of complex system dynamics by the addition of an adaptively tuned feedback vector directly before the decoder sections builds back up to our image-based high-dimensional phase space density representations. This method allows us to learn correlations within and to quickly tune the characteristics of incredibly large parameter space systems and to track their evolution in real time based on feedback without massive new data sets for re-training. We demonstrate that our method can accurately predict and track the phase space of charged particle beams at various locations in a particle accelerator by adaptively adjusting in real-time while the unknown input beam distribution of the accelerator is changing in shape, charge, and offset and while the RF system of the accelerator itself is also changing in an unpredictable way. For FACET-II we demonstrate that such an approach has the potential to use transverse deflecting cavity and energy spread spectrum beam measurements to accurately predict 2D projections of the 6D phase space of the electron beam at the plasma wakefield acceleration interaction point where such diagnostics are unavailable.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Optimal Bayesian supervised domain adaptation for RNA sequencing data

Abstract Motivation When learning to subtype complex disease based on next-generation sequencing data, the amount of available data is often limited. Recent works have tried to leverage data from other domains to design better predictors in the target domain of interest with varying degrees of success. But they are either limited to the cases requiring the outcome label correspondence across domains or cannot leverage the label information at all. Moreover, the existing methods cannot usually benefit from other information available a priori such as gene interaction networks. Results In this article, we develop a generative optimal Bayesian supervised domain adaptation (OBSDA) model that can integrate RNA sequencing (RNA-Seq) data from different domains along with their labels for improving prediction accuracy in the target domain. Our model can be applied in cases where different domains share the same labels or have different ones. OBSDA is based on a hierarchical Bayesian negative binomial model with parameter factorization, for which the optimal predictor can be derived by marginalization of likelihood over the posterior of the parameters. We first provide an efficient Gibbs sampler for parameter inference in OBSDA. Then, we leverage the gene-gene network prior information and construct an informed and flexible variational family to infer the posterior distributions of model parameters. Comprehensive experiments on real-world RNA-Seq data demonstrate the superior performance of OBSDA, in terms of accuracy in identifying cancer subtypes by utilizing data from different domains. Moreover, we show that by taking advantage of the prior network information we can further improve the performance. Availability and implementation The source code for implementations of OBSDA and SI-OBSDA are available at the following link. https://github.com/SHBLK/BSDA. Supplementary information Supplementary data are available at Bioinformatics online.

Biochemistry & Molecular Biology↗