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May 22

An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.

  • 17 authors
·
Oct 14, 2020

C5T5: Controllable Generation of Organic Molecules with Transformers

Methods for designing organic materials with desired properties have high potential impact across fields such as medicine, renewable energy, petrochemical engineering, and agriculture. However, using generative modeling to design substances with desired properties is difficult because candidate compounds must satisfy multiple constraints, including synthetic accessibility and other metrics that are intuitive to domain experts but challenging to quantify. We propose C5T5, a novel self-supervised pretraining method that enables transformers to make zero-shot select-and-replace edits, altering organic substances towards desired property values. C5T5 operates on IUPAC names -- a standardized molecular representation that intuitively encodes rich structural information for organic chemists but that has been largely ignored by the ML community. Our technique requires no edited molecule pairs to train and only a rough estimate of molecular properties, and it has the potential to model long-range dependencies and symmetric molecular structures more easily than graph-based methods. C5T5 also provides a powerful interface to domain experts: it grants users fine-grained control over the generative process by selecting and replacing IUPAC name fragments, which enables experts to leverage their intuitions about structure-activity relationships. We demonstrate C5T5's effectiveness on four physical properties relevant for drug discovery, showing that it learns successful and chemically intuitive strategies for altering molecules towards desired property values.

  • 5 authors
·
Aug 23, 2021

Operator Learning for Power Systems Simulation

Time domain simulation, i.e., modeling the system's evolution over time, is a crucial tool for studying and enhancing power system stability and dynamic performance. However, these simulations become computationally intractable for renewable-penetrated grids, due to the small simulation time step required to capture renewable energy resources' ultra-fast dynamic phenomena in the range of 1-50 microseconds. This creates a critical need for solutions that are both fast and scalable, posing a major barrier for the stable integration of renewable energy resources and thus climate change mitigation. This paper explores operator learning, a family of machine learning methods that learn mappings between functions, as a surrogate model for these costly simulations. The paper investigates, for the first time, the fundamental concept of simulation time step-invariance, which enables models trained on coarse time steps to generalize to fine-resolution dynamics. Three operator learning methods are benchmarked on a simple test system that, while not incorporating practical complexities of renewable-penetrated grids, serves as a first proof-of-concept to demonstrate the viability of time step-invariance. Models are evaluated on (i) zero-shot super-resolution, where training is performed on a coarse simulation time step and inference is performed at super-resolution, and (ii) generalization between stable and unstable dynamic regimes. This work addresses a key challenge in the integration of renewable energy for the mitigation of climate change by benchmarking operator learning methods to model physical systems.

  • 3 authors
·
Oct 8, 2025

Towards an accelerated decarbonization of chemical industry by electrolysis

The transition towards carbon-neutral chemical production is challenging due to the fundamental reliance of the chemical sector on petrochemical feedstocks. Electrolysis-based manufacturing, powered by renewables, is a rapidly evolving technology that might be capable of drastically reducing CO2 emissions from the chemical sector. However, will it be possible to scale up electrolysis systems to the extent necessary to entirely decarbonize all chemical plants? Applying a forward-looking scenario, this perspective estimates how much energy will be needed to power full-scale electrolysis based chemical manufacturing by 2050. A significant gap is identified between the currently planned renewable energy expansion and the energy input necessary to electrify the chemical production: at minimum, the energy required for production of hydrogen and electrolysis of CO2 corresponds to > 50% of all renewable energy that is planned to be available. To cover this gap, strategies enabling a meaningful reduction of the energy input to electrolysis are being discussed from the perspective of both a single electrolysis system and an integrated electro-plant. Several scale-up oriented research priorities are formulated to underpin timely development and commercial availability of described technologies, as well as to explore synergies and support further growth of the renewable energy sector, essential to realize described paradigm shift in chemical manufacturing.

  • 2 authors
·
Jan 7, 2022

The Influence of Neural Networks on Hydropower Plant Management in Agriculture: Addressing Challenges and Exploring Untapped Opportunities

Hydropower plants are crucial for stable renewable energy and serve as vital water sources for sustainable agriculture. However, it is essential to assess the current water management practices associated with hydropower plant management software. A key concern is the potential conflict between electricity generation and agricultural water needs. Prioritising water for electricity generation can reduce irrigation availability in agriculture during crucial periods like droughts, impacting crop yields and regional food security. Coordination between electricity and agricultural water allocation is necessary to ensure optimal and environmentally sound practices. Neural networks have become valuable tools for hydropower plant management, but their black-box nature raises concerns about transparency in decision making. Additionally, current approaches often do not take advantage of their potential to create a system that effectively balances water allocation. This work is a call for attention and highlights the potential risks of deploying neural network-based hydropower plant management software without proper scrutiny and control. To address these concerns, we propose the adoption of the Agriculture Conscious Hydropower Plant Management framework, aiming to maximise electricity production while prioritising stable irrigation for agriculture. We also advocate reevaluating government-imposed minimum water guidelines for irrigation to ensure flexibility and effective water allocation. Additionally, we suggest a set of regulatory measures to promote model transparency and robustness, certifying software that makes conscious and intelligent water allocation decisions, ultimately safeguarding agriculture from undue strain during droughts.

  • 3 authors
·
Nov 21, 2023

Shielded Controller Units for RL with Operational Constraints Applied to Remote Microgrids

Reinforcement learning (RL) is a powerful framework for optimizing decision-making in complex systems under uncertainty, an essential challenge in real-world settings, particularly in the context of the energy transition. A representative example is remote microgrids that supply power to communities disconnected from the main grid. Enabling the energy transition in such systems requires coordinated control of renewable sources like wind turbines, alongside fuel generators and batteries, to meet demand while minimizing fuel consumption and battery degradation under exogenous and intermittent load and wind conditions. These systems must often conform to extensive regulations and complex operational constraints. To ensure that RL agents respect these constraints, it is crucial to provide interpretable guarantees. In this paper, we introduce Shielded Controller Units (SCUs), a systematic and interpretable approach that leverages prior knowledge of system dynamics to ensure constraint satisfaction. Our shield synthesis methodology, designed for real-world deployment, decomposes the environment into a hierarchical structure where each SCU explicitly manages a subset of constraints. We demonstrate the effectiveness of SCUs on a remote microgrid optimization task with strict operational requirements. The RL agent, equipped with SCUs, achieves a 24% reduction in fuel consumption without increasing battery degradation, outperforming other baselines while satisfying all constraints. We hope SCUs contribute to the safe application of RL to the many decision-making challenges linked to the energy transition.

  • 5 authors
·
Nov 30, 2025

Stochastic-Robust Planning of Networked Hydrogen-Electrical Microgrids: A Study on Induced Refueling Demand

Hydrogen-electrical microgrids are increasingly assuming an important role on the pathway toward decarbonization of energy and transportation systems. This paper studies networked hydrogen-electrical microgrids planning (NHEMP), considering a critical but often-overlooked issue, i.e., the demand-inducing effect (DIE) associated with infrastructure development decisions. Specifically, higher refueling capacities will attract more refueling demand of hydrogen-powered vehicles (HVs). To capture such interactions between investment decisions and induced refueling demand, we introduce a decision-dependent uncertainty (DDU) set and build a trilevel stochastic-robust formulation. The upper-level determines optimal investment strategies for hydrogen-electrical microgrids, the lower-level optimizes the risk-aware operation schedules across a series of stochastic scenarios, and, for each scenario, the middle-level identifies the "worst" situation of refueling demand within an individual DDU set to ensure economic feasibility. Then, an adaptive and exact decomposition algorithm, based on Parametric Column-and-Constraint Generation (PC&CG), is customized and developed to address the computational challenge and to quantitatively analyze the impact of DIE. Case studies on an IEEE exemplary system validate the effectiveness of the proposed NHEMP model and the PC&CG algorithm. It is worth highlighting that DIE can make an important contribution to the economic benefits of NHEMP, yet its significance will gradually decrease when the main bottleneck transits to other system restrictions.

  • 6 authors
·
Mar 31, 2024

PFΔ: A Benchmark Dataset for Power Flow under Load, Generation, and Topology Variations

Power flow (PF) calculations are the backbone of real-time grid operations, across workflows such as contingency analysis (where repeated PF evaluations assess grid security under outages) and topology optimization (which involves PF-based searches over combinatorially large action spaces). Running these calculations at operational timescales or across large evaluation spaces remains a major computational bottleneck. Additionally, growing uncertainty in power system operations from the integration of renewables and climate-induced extreme weather also calls for tools that can accurately and efficiently simulate a wide range of scenarios and operating conditions. Machine learning methods offer a potential speedup over traditional solvers, but their performance has not been systematically assessed on benchmarks that capture real-world variability. This paper introduces PFΔ, a benchmark dataset for power flow that captures diverse variations in load, generation, and topology. PFΔ contains 859,800 solved power flow instances spanning six different bus system sizes, capturing three types of contingency scenarios (N , N -1, and N -2), and including close-to-infeasible cases near steady-state voltage stability limits. We evaluate traditional solvers and GNN-based methods, highlighting key areas where existing approaches struggle, and identifying open problems for future research. Our dataset is available at https://huggingface.co/datasets/pfdelta/pfdelta/tree/main and our code with data generation scripts and model implementations is at https://github.com/MOSSLab-MIT/pfdelta.

  • 4 authors
·
Jan 25

SENSE: Satellite-based ENergy Synthesis for Sustainable Environment

Urban Building Energy Modeling plays a critical role in achieving the United Nations' Sustainable Development Goals 7 and 11. Although existing studies based on satellite imagery and deep learning have achieved remarkable progress, many challenges exist: most existing studies are inherently predictive, failing to reflect the generative nature of urban planning; although generative AI and diffusion models have seen explosive growth in satellite imagery, they lack the urban functional generation (e.g., energy layer); third, aligned high-quality high-resolution building energy data with satellite imagery is limited and scarce. Here we propose SENSE (Satellite-based ENergy Synthesis for Sustainable Environment), a unified generative UBEM framework that jointly synthesizes realistic urban satellite imagery and aligned high-quality building energy consumption and height maps. By conditioning on road networks and urban density metrics, SENSE, based on a controllable diffusion model, leverages the knowledge learned by large vision models to generate urban building energy consumption and height information (annotations) in the latent space. Experiments across four cities (New York City, Boston, Lyon, Busan) demonstrate that SENSE achieves high visual fidelity and strong physical consistency, satisfying the ASHRAE standard metric. Experiments demonstrate that SENSE can generate enough annotated synthetic data using less than 20% labeled energy data, boosting downstream prediction performance by 10% IoU. Compared to SOTA urban energy prediction methods, SENSE significantly reduced prediction error (reduced 3%-11% NMBE and 1%-9% CVRMSE). This study offers an energy-efficiency urban planning and physical generation solution for urban science, energy science and building science. The dataset and code: https://huggingface.co/datasets/skl24/MUSE and https://github.com/kailaisun/GenAI4Urban-Energy/.

Exploring the sustainable scaling of AI dilemma: A projective study of corporations' AI environmental impacts

The rapid growth of artificial intelligence (AI), particularly Large Language Models (LLMs), has raised concerns regarding its global environmental impact that extends beyond greenhouse gas emissions to include consideration of hardware fabrication and end-of-life processes. The opacity from major providers hinders companies' abilities to evaluate their AI-related environmental impacts and achieve net-zero targets. In this paper, we propose a methodology to estimate the environmental impact of a company's AI portfolio, providing actionable insights without necessitating extensive AI and Life-Cycle Assessment (LCA) expertise. Results confirm that large generative AI models consume up to 4600x more energy than traditional models. Our modelling approach, which accounts for increased AI usage, hardware computing efficiency, and changes in electricity mix in line with IPCC scenarios, forecasts AI electricity use up to 2030. Under a high adoption scenario, driven by widespread Generative AI and agents adoption associated to increasingly complex models and frameworks, AI electricity use is projected to rise by a factor of 24.4. Mitigating the environmental impact of Generative AI by 2030 requires coordinated efforts across the AI value chain. Isolated measures in hardware efficiency, model efficiency, or grid improvements alone are insufficient. We advocate for standardized environmental assessment frameworks, greater transparency from the all actors of the value chain and the introduction of a "Return on Environment" metric to align AI development with net-zero goals.

  • 6 authors
·
Jan 24, 2025 3

SmartMeterFM: Unifying Smart Meter Data Generative Tasks Using Flow Matching Models

Smart meter data is the foundation for planning and operating the distribution network. Unfortunately, such data are not always available due to privacy regulations. Meanwhile, the collected data may be corrupted due to sensor or transmission failure, or it may not have sufficient resolution for downstream tasks. A wide range of generative tasks is formulated to address these issues, including synthetic data generation, missing data imputation, and super-resolution. Despite the success of machine learning models on these tasks, dedicated models need to be designed and trained for each task, leading to redundancy and inefficiency. In this paper, by recognizing the powerful modeling capability of flow matching models, we propose a new approach to unify diverse smart meter data generative tasks with a single model trained for conditional generation. The proposed flow matching models are trained to generate challenging, high-dimensional time series data, specifically monthly smart meter data at a 15 min resolution. By viewing different generative tasks as distinct forms of partial data observations and injecting them into the generation process, we unify tasks such as imputation and super-resolution with a single model, eliminating the need for re-training. The data generated by our model not only are consistent with the given observations but also remain realistic, showing better performance against interpolation and other machine learning based baselines dedicated to the tasks.

  • 5 authors
·
Jan 29

ClimateGPT: Towards AI Synthesizing Interdisciplinary Research on Climate Change

This paper introduces ClimateGPT, a model family of domain-specific large language models that synthesize interdisciplinary research on climate change. We trained two 7B models from scratch on a science-oriented dataset of 300B tokens. For the first model, the 4.2B domain-specific tokens were included during pre-training and the second was adapted to the climate domain after pre-training. Additionally, ClimateGPT-7B, 13B and 70B are continuously pre-trained from Llama~2 on a domain-specific dataset of 4.2B tokens. Each model is instruction fine-tuned on a high-quality and human-generated domain-specific dataset that has been created in close cooperation with climate scientists. To reduce the number of hallucinations, we optimize the model for retrieval augmentation and propose a hierarchical retrieval strategy. To increase the accessibility of our model to non-English speakers, we propose to make use of cascaded machine translation and show that this approach can perform comparably to natively multilingual models while being easier to scale to a large number of languages. Further, to address the intrinsic interdisciplinary aspect of climate change we consider different research perspectives. Therefore, the model can produce in-depth answers focusing on different perspectives in addition to an overall answer. We propose a suite of automatic climate-specific benchmarks to evaluate LLMs. On these benchmarks, ClimateGPT-7B performs on par with the ten times larger Llama-2-70B Chat model while not degrading results on general domain benchmarks. Our human evaluation confirms the trends we saw in our benchmarks. All models were trained and evaluated using renewable energy and are released publicly.

  • 26 authors
·
Jan 17, 2024 4

Energy Injection Identification enabled Disaggregation with Deep Multi-Task Learning

Non-Intrusive Load Monitoring (NILM) offers a cost-effective method to obtain fine-grained appliance-level energy consumption in smart homes and building applications. However, the increasing adoption of behind-the-meter (BTM) energy sources such as solar panels and battery storage poses new challenges for conventional NILM methods that rely solely on at-the-meter data. The energy injected from the BTM sources can obscure the power signatures of individual appliances, leading to a significant decrease in NILM performance. To address this challenge, we present DualNILM, a deep multi-task learning framework designed for the dual tasks of appliance state recognition and injected energy identification. Using a Transformer-based architecture that integrates sequence-to-point and sequence-to-sequence strategies, DualNILM effectively captures multiscale temporal dependencies in the aggregate power consumption patterns, allowing for accurate appliance state recognition and energy injection identification. Extensive evaluation on self-collected and synthesized datasets demonstrates that DualNILM maintains an excellent performance for dual tasks in NILM, much outperforming conventional methods. Our work underscores the framework's potential for robust energy disaggregation in modern energy systems with renewable penetration. Synthetic photovoltaic augmented datasets with realistic injection simulation methodology are open-sourced at https://github.com/MathAdventurer/PV-Augmented-NILM-Datasets.

  • 6 authors
·
Aug 20, 2025

Energy-Constrained Navigation for Planetary Rovers under Hybrid RTG-Solar Power

Future planetary exploration rovers must operate for extended durations on hybrid power inputs that combine steady radioisotope thermoelectric generator (RTG) output with variable solar photovoltaic (PV) availability. While energy-aware planning has been studied for aerial and underwater robots under battery limits, few works for ground rovers explicitly model power flow or enforce instantaneous power constraints. Classical terrain-aware planners emphasize slope or traversability, and trajectory optimization methods typically focus on geometric smoothness and dynamic feasibility, neglecting energy feasibility. We present an energy-constrained trajectory planning framework that explicitly integrates physics-based models of translational, rotational, and resistive power with baseline subsystem loads, under hybrid RTG-solar input. By incorporating both cumulative energy budgets and instantaneous power constraints into SE(2)-based polynomial trajectory optimization, the method ensures trajectories that are simultaneously smooth, dynamically feasible, and power-compliant. Simulation results on lunar-like terrain show that our planner generates trajectories with peak power within 0.55 percent of the prescribed limit, while existing methods exceed limits by over 17 percent. This demonstrates a principled and practical approach to energy-aware autonomy for long-duration planetary missions.

  • 8 authors
·
Sep 18, 2025

Decentralized Integration of Grid Edge Resources into Wholesale Electricity Markets via Mean-field Games

Grid edge resources refer to distributed energy resources (DERs) located on the consumer side of the electrical grid, controlled by consumers rather than utility companies. Integrating DERs with real-time electricity pricing can better align distributed supply with system demand, improving grid efficiency and reliability. However, DER owners, known as prosumers, often lack the expertise and resources to directly participate in wholesale energy markets, limiting their ability to fully realize the economic potential of their assets. Meanwhile, as DER adoption grows, the number of prosumers participating in the energy system is expected to increase significantly, creating additional challenges in coordination and market participation. To address these challenges, we propose a mean-field game framework that enables prosumers to autonomously learn optimal decision policies based on dynamic market prices and their variable solar generation. Our framework is designed to accommodate heterogeneous agents and demonstrates the existence of a mean-field equilibrium (MFE) in a wholesale energy market with many prosumers. Additionally, we introduce an algorithm that automates prosumers' resource control, facilitating real-time decision-making for energy storage management. Numerical experiments suggest that our approach converges towards an MFE and effectively reduces peak loads and price volatility, especially during periods of external demand or supply shocks. This study highlights the potential of a fully decentralized approach to integrating DERs into wholesale markets while improving market efficiency.

  • 2 authors
·
Mar 10, 2025

PGLearn -- An Open-Source Learning Toolkit for Optimal Power Flow

Machine Learning (ML) techniques for Optimal Power Flow (OPF) problems have recently garnered significant attention, reflecting a broader trend of leveraging ML to approximate and/or accelerate the resolution of complex optimization problems. These developments are necessitated by the increased volatility and scale in energy production for modern and future grids. However, progress in ML for OPF is hindered by the lack of standardized datasets and evaluation metrics, from generating and solving OPF instances, to training and benchmarking machine learning models. To address this challenge, this paper introduces PGLearn, a comprehensive suite of standardized datasets and evaluation tools for ML and OPF. PGLearn provides datasets that are representative of real-life operating conditions, by explicitly capturing both global and local variability in the data generation, and by, for the first time, including time series data for several large-scale systems. In addition, it supports multiple OPF formulations, including AC, DC, and second-order cone formulations. Standardized datasets are made publicly available to democratize access to this field, reduce the burden of data generation, and enable the fair comparison of various methodologies. PGLearn also includes a robust toolkit for training, evaluating, and benchmarking machine learning models for OPF, with the goal of standardizing performance evaluation across the field. By promoting open, standardized datasets and evaluation metrics, PGLearn aims at democratizing and accelerating research and innovation in machine learning applications for optimal power flow problems. Datasets are available for download at https://www.huggingface.co/PGLearn.

  • 3 authors
·
May 27, 2025

Input Convex Lipschitz RNN: A Fast and Robust Approach for Engineering Tasks

Computational efficiency and robustness are essential in process modeling, optimization, and control for real-world engineering applications. While neural network-based approaches have gained significant attention in recent years, conventional neural networks often fail to address these two critical aspects simultaneously or even independently. Inspired by natural physical systems and established literature, input convex architectures are known to enhance computational efficiency in optimization tasks, whereas Lipschitz-constrained architectures improve robustness. However, combining these properties within a single model requires careful review, as inappropriate methods for enforcing one property can undermine the other. To overcome this, we introduce a novel network architecture, termed Input Convex Lipschitz Recurrent Neural Networks (ICLRNNs). This architecture seamlessly integrates the benefits of convexity and Lipschitz continuity, enabling fast and robust neural network-based modeling and optimization. The ICLRNN outperforms existing recurrent units in both computational efficiency and robustness. Additionally, it has been successfully applied to practical engineering scenarios, such as modeling and control of chemical process and the modeling and real-world solar irradiance prediction for solar PV system planning at LHT Holdings in Singapore. Source code is available at https://github.com/killingbear999/ICLRNN.

  • 2 authors
·
Jan 15, 2024

Leveraging Data-Driven Models for Accurate Analysis of Grid-Tied Smart Inverters Dynamics

The integration of power electronic converters (PECs) and distributed energy resources (DERs) in modern power systems has introduced dynamism and complexity. Accurate simulation becomes essential to comprehend the influence of converter domination on the power grid. This study addresses the fast-switching and stochastic behaviors exhibited by inverter-based resources in converter-dominated power systems, highlighting the necessity for precise analytical models. In the realm of modeling real-world systems, multiple methodologies exist. Notably, black-box and data-driven system identification techniques are employed to construct PEC models using experimental data, without relying on a priori knowledge of the internal system physics. This approach entails a systematic process of model class selection, parameter estimation, and model validation. While a range of linear and nonlinear model structures and estimation algorithms are at our disposal, it remains imperative to harness creativity and a profound understanding of the physical system to craft data-driven models that align seamlessly with their intended applications. These applications may encompass simulation, prediction, control, or fault detection. This report offers valuable insights into the collection of datasets from commercial off-the-shelf inverters, along with the presentation of intricate simulation models.

  • 9 authors
·
Oct 2, 2023

Federated Multi-Agent Deep Reinforcement Learning Approach via Physics-Informed Reward for Multi-Microgrid Energy Management

The utilization of large-scale distributed renewable energy promotes the development of the multi-microgrid (MMG), which raises the need of developing an effective energy management method to minimize economic costs and keep self energy-sufficiency. The multi-agent deep reinforcement learning (MADRL) has been widely used for the energy management problem because of its real-time scheduling ability. However, its training requires massive energy operation data of microgrids (MGs), while gathering these data from different MGs would threaten their privacy and data security. Therefore, this paper tackles this practical yet challenging issue by proposing a federated multi-agent deep reinforcement learning (F-MADRL) algorithm via the physics-informed reward. In this algorithm, the federated learning (FL) mechanism is introduced to train the F-MADRL algorithm thus ensures the privacy and the security of data. In addition, a decentralized MMG model is built, and the energy of each participated MG is managed by an agent, which aims to minimize economic costs and keep self energy-sufficiency according to the physics-informed reward. At first, MGs individually execute the self-training based on local energy operation data to train their local agent models. Then, these local models are periodically uploaded to a server and their parameters are aggregated to build a global agent, which will be broadcasted to MGs and replace their local agents. In this way, the experience of each MG agent can be shared and the energy operation data is not explicitly transmitted, thus protecting the privacy and ensuring data security. Finally, experiments are conducted on Oak Ridge national laboratory distributed energy control communication lab microgrid (ORNL-MG) test system, and the comparisons are carried out to verify the effectiveness of introducing the FL mechanism and the outperformance of our proposed F-MADRL.

  • 5 authors
·
Dec 29, 2022

AIMS-EREA -- A framework for AI-accelerated Innovation of Materials for Sustainability -- for Environmental Remediation and Energy Applications

Many environmental remediation and energy applications (conversion and storage) for sustainability need design and development of green novel materials. Discovery processes of such novel materials are time taking and cumbersome due to large number of possible combinations and permutations of materials structures. Often theoretical studies based on Density Functional Theory (DFT) and other theories, coupled with Simulations are conducted to narrow down sample space of candidate materials, before conducting laboratory-based synthesis and analytical process. With the emergence of artificial intelligence (AI), AI techniques are being tried in this process too to ease out simulation time and cost. However tremendous values of previously published research from various parts of the world are still left as labor-intensive manual effort and discretion of individual researcher and prone to human omissions. AIMS-EREA is our novel framework to blend best of breed of Material Science theory with power of Generative AI to give best impact and smooth and quickest discovery of material for sustainability. This also helps to eliminate the possibility of production of hazardous residues and bye-products of the reactions. AIMS-EREA uses all available resources -- Predictive and Analytical AI on large collection of chemical databases along with automated intelligent assimilation of deep materials knowledge from previously published research works through Generative AI. We demonstrate use of our own novel framework with an example, how this framework can be successfully applied to achieve desired success in development of thermoelectric material for waste heat conversion.

  • 3 authors
·
Nov 18, 2023

A Novel Bifurcation Method for Observation Perturbation Attacks on Reinforcement Learning Agents: Load Altering Attacks on a Cyber Physical Power System

Components of cyber physical systems, which affect real-world processes, are often exposed to the internet. Replacing conventional control methods with Deep Reinforcement Learning (DRL) in energy systems is an active area of research, as these systems become increasingly complex with the advent of renewable energy sources and the desire to improve their efficiency. Artificial Neural Networks (ANN) are vulnerable to specific perturbations of their inputs or features, called adversarial examples. These perturbations are difficult to detect when properly regularized, but have significant effects on the ANN's output. Because DRL uses ANN to map optimal actions to observations, they are similarly vulnerable to adversarial examples. This work proposes a novel attack technique for continuous control using Group Difference Logits loss with a bifurcation layer. By combining aspects of targeted and untargeted attacks, the attack significantly increases the impact compared to an untargeted attack, with drastically smaller distortions than an optimally targeted attack. We demonstrate the impacts of powerful gradient-based attacks in a realistic smart energy environment, show how the impacts change with different DRL agents and training procedures, and use statistical and time-series analysis to evaluate attacks' stealth. The results show that adversarial attacks can have significant impacts on DRL controllers, and constraining an attack's perturbations makes it difficult to detect. However, certain DRL architectures are far more robust, and robust training methods can further reduce the impact.

  • 3 authors
·
Jul 6, 2024

Cross-variable Linear Integrated ENhanced Transformer for Photovoltaic power forecasting

Photovoltaic (PV) power forecasting plays a crucial role in optimizing the operation and planning of PV systems, thereby enabling efficient energy management and grid integration. However, un certainties caused by fluctuating weather conditions and complex interactions between different variables pose significant challenges to accurate PV power forecasting. In this study, we propose PV-Client (Cross-variable Linear Integrated ENhanced Transformer for Photovoltaic power forecasting) to address these challenges and enhance PV power forecasting accuracy. PV-Client employs an ENhanced Transformer module to capture complex interactions of various features in PV systems, and utilizes a linear module to learn trend information in PV power. Diverging from conventional time series-based Transformer models that use cross-time Attention to learn dependencies between different time steps, the Enhanced Transformer module integrates cross-variable Attention to capture dependencies between PV power and weather factors. Furthermore, PV-Client streamlines the embedding and position encoding layers by replacing the Decoder module with a projection layer. Experimental results on three real-world PV power datasets affirm PV-Client's state-of-the-art (SOTA) performance in PV power forecasting. Specifically, PV-Client surpasses the second-best model GRU by 5.3% in MSE metrics and 0.9% in accuracy metrics at the Jingang Station. Similarly, PV-Client outperforms the second-best model SVR by 10.1% in MSE metrics and 0.2% in accuracy metrics at the Xinqingnian Station, and PV-Client exhibits superior performance compared to the second-best model SVR with enhancements of 3.4% in MSE metrics and 0.9% in accuracy metrics at the Hongxing Station.

  • 4 authors
·
Jun 6, 2024

Perovskite-R1: A Domain-Specialized LLM for Intelligent Discovery of Precursor Additives and Experimental Design

Perovskite solar cells (PSCs) have rapidly emerged as a leading contender in next-generation photovoltaic technologies, owing to their exceptional power conversion efficiencies and advantageous material properties. Despite these advances, challenges such as long-term stability, environmental sustainability, and scalable manufacturing continue to hinder their commercialization. Precursor additive engineering has shown promise in addressing these issues by enhancing both the performance and durability of PSCs. However, the explosive growth of scientific literature and the complex interplay of materials, processes, and device architectures make it increasingly difficult for researchers to efficiently access, organize, and utilize domain knowledge in this rapidly evolving field. To address this gap, we introduce Perovskite-R1, a specialized large language model (LLM) with advanced reasoning capabilities tailored for the discovery and design of PSC precursor additives. By systematically mining and curating 1,232 high-quality scientific publications and integrating a comprehensive library of 33,269 candidate materials, we constructed a domain-specific instruction-tuning dataset using automated question-answer generation and chain-of-thought reasoning. Fine-tuning the QwQ-32B model on this dataset resulted in Perovskite-R1, which can intelligently synthesize literature insights and generate innovative and practical solutions for defect passivation and the selection of precursor additives. Experimental validation of several model-proposed strategies confirms their effectiveness in improving material stability and performance. Our work demonstrates the potential of domain-adapted LLMs in accelerating materials discovery and provides a closed-loop framework for intelligent, data-driven advancements in perovskite photovoltaic research.

  • 6 authors
·
Jul 22, 2025

Efficient MPC-Based Energy Management System for Secure and Cost-Effective Microgrid Operations

Model predictive control (MPC)-based energy management systems (EMS) are essential for ensuring optimal, secure, and stable operation in microgrids with high penetrations of distributed energy resources. However, due to the high computational cost for the decision-making, the conventional MPC-based EMS typically adopts a simplified integrated-bus power balance model. While this simplification is effective for small networks, large-scale systems require a more detailed branch flow model to account for the increased impact of grid power losses and security constraints. This work proposes an efficient and reliable MPC-based EMS that incorporates power-loss effects and grid-security constraints. %, while adaptively shaping the battery power profile in response to online renewable inputs, achieving reduced operational costs. It enhances system reliability, reduces operational costs, and shows strong potential for online implementation due to its reduced computational effort. Specifically, a second-order cone program (SOCP) branch flow relaxation is integrated into the constraint set, yielding a convex formulation that guarantees globally optimal solutions with high computational efficiency. Owing to the radial topology of the microgrid, this relaxation is practically tight, ensuring equivalence to the original problem. Building on this foundation, an online demand response (DR) module is designed to further reduce the operation cost through peak shaving. To the best of our knowledge, no prior MPC-EMS framework has simultaneously modeled losses and security constraints while coordinating flexible loads within a unified architecture. The developed framework enables secure operation with effective peak shaving and reduced total cost. The effectiveness of the proposed method is validated on 10-bus, 18-bus, and 33-bus systems.

  • 4 authors
·
Sep 23, 2025

Identifying Climate Targets in National Laws and Policies using Machine Learning

Quantified policy targets are a fundamental element of climate policy, typically characterised by domain-specific and technical language. Current methods for curating comprehensive views of global climate policy targets entail significant manual effort. At present there are few scalable methods for extracting climate targets from national laws or policies, which limits policymakers' and researchers' ability to (1) assess private and public sector alignment with global goals and (2) inform policy decisions. In this paper we present an approach for extracting mentions of climate targets from national laws and policies. We create an expert-annotated dataset identifying three categories of target ('Net Zero', 'Reduction' and 'Other' (e.g. renewable energy targets)) and train a classifier to reliably identify them in text. We investigate bias and equity impacts related to our model and identify specific years and country names as problematic features. Finally, we investigate the characteristics of the dataset produced by running this classifier on the Climate Policy Radar (CPR) dataset of global national climate laws and policies and UNFCCC submissions, highlighting the potential of automated and scalable data collection for existing climate policy databases and supporting further research. Our work represents a significant upgrade in the accessibility of these key climate policy elements for policymakers and researchers. We publish our model at https://huggingface.co/ClimatePolicyRadar/national-climate-targets and related dataset at https://huggingface.co/datasets/ClimatePolicyRadar/national-climate-targets.

  • 7 authors
·
Apr 3, 2024

Green Algorithms: Quantifying the carbon footprint of computation

Climate change is profoundly affecting nearly all aspects of life on earth, including human societies, economies and health. Various human activities are responsible for significant greenhouse gas emissions, including data centres and other sources of large-scale computation. Although many important scientific milestones have been achieved thanks to the development of high-performance computing, the resultant environmental impact has been underappreciated. In this paper, we present a methodological framework to estimate the carbon footprint of any computational task in a standardised and reliable way, based on the processing time, type of computing cores, memory available and the efficiency and location of the computing facility. Metrics to interpret and contextualise greenhouse gas emissions are defined, including the equivalent distance travelled by car or plane as well as the number of tree-months necessary for carbon sequestration. We develop a freely available online tool, Green Algorithms (www.green-algorithms.org), which enables a user to estimate and report the carbon footprint of their computation. The Green Algorithms tool easily integrates with computational processes as it requires minimal information and does not interfere with existing code, while also accounting for a broad range of CPUs, GPUs, cloud computing, local servers and desktop computers. Finally, by applying Green Algorithms, we quantify the greenhouse gas emissions of algorithms used for particle physics simulations, weather forecasts and natural language processing. Taken together, this study develops a simple generalisable framework and freely available tool to quantify the carbon footprint of nearly any computation. Combined with a series of recommendations to minimise unnecessary CO2 emissions, we hope to raise awareness and facilitate greener computation.

  • 3 authors
·
Jul 15, 2020

IISE PG&E Energy Analytics Challenge 2025: Hourly-Binned Regression Models Beat Transformers in Load Forecasting

Accurate electricity load forecasting is essential for grid stability, resource optimization, and renewable energy integration. While transformer-based deep learning models like TimeGPT have gained traction in time-series forecasting, their effectiveness in long-term electricity load prediction remains uncertain. This study evaluates forecasting models ranging from classical regression techniques to advanced deep learning architectures using data from the ESD 2025 competition. The dataset includes two years of historical electricity load data, alongside temperature and global horizontal irradiance (GHI) across five sites, with a one-day-ahead forecasting horizon. Since actual test set load values remain undisclosed, leveraging predicted values would accumulate errors, making this a long-term forecasting challenge. We employ (i) Principal Component Analysis (PCA) for dimensionality reduction and (ii) frame the task as a regression problem, using temperature and GHI as covariates to predict load for each hour, (iii) ultimately stacking 24 models to generate yearly forecasts. Our results reveal that deep learning models, including TimeGPT, fail to consistently outperform simpler statistical and machine learning approaches due to the limited availability of training data and exogenous variables. In contrast, XGBoost, with minimal feature engineering, delivers the lowest error rates across all test cases while maintaining computational efficiency. This highlights the limitations of deep learning in long-term electricity forecasting and reinforces the importance of model selection based on dataset characteristics rather than complexity. Our study provides insights into practical forecasting applications and contributes to the ongoing discussion on the trade-offs between traditional and modern forecasting methods.

  • 3 authors
·
May 16, 2025

Location based Probabilistic Load Forecasting of EV Charging Sites: Deep Transfer Learning with Multi-Quantile Temporal Convolutional Network

Electrification of vehicles is a potential way of reducing fossil fuel usage and thus lessening environmental pollution. Electric Vehicles (EVs) of various types for different transport modes (including air, water, and land) are evolving. Moreover, different EV user groups (commuters, commercial or domestic users, drivers) may use different charging infrastructures (public, private, home, and workplace) at various times. Therefore, usage patterns and energy demand are very stochastic. Characterizing and forecasting the charging demand of these diverse EV usage profiles is essential in preventing power outages. Previously developed data-driven load models are limited to specific use cases and locations. None of these models are simultaneously adaptive enough to transfer knowledge of day-ahead forecasting among EV charging sites of diverse locations, trained with limited data, and cost-effective. This article presents a location-based load forecasting of EV charging sites using a deep Multi-Quantile Temporal Convolutional Network (MQ-TCN) to overcome the limitations of earlier models. We conducted our experiments on data from four charging sites, namely Caltech, JPL, Office-1, and NREL, which have diverse EV user types like students, full-time and part-time employees, random visitors, etc. With a Prediction Interval Coverage Probability (PICP) score of 93.62\%, our proposed deep MQ-TCN model exhibited a remarkable 28.93\% improvement over the XGBoost model for a day-ahead load forecasting at the JPL charging site. By transferring knowledge with the inductive Transfer Learning (TL) approach, the MQ-TCN model achieved a 96.88\% PICP score for the load forecasting task at the NREL site using only two weeks of data.

  • 4 authors
·
Sep 18, 2024

Air Quality and Greenhouse Gas Emissions Assessment of Data Centers in Texas: Quantifying Impacts and Environmental Tradeoffs

This study assesses air quality (AQ) and greenhouse gas (GHG) emissions from the rapid expansion of data centers in Texas, a major hub due to infrastructure, electricity markets, and business conditions. AQ impacts were separated from GHG emissions to clarify sources, regulations, and mitigation strategies. Electricity consumption and cooling systems dominate GHG emissions, with a 10 megawatt data center generating about 37,668 metric tons CO2 annually, while construction materials and IT equipment add substantial embodied emissions. Local AQ impacts, often overlooked, arise from diesel backup generators, construction equipment, and commuting. Generator testing alone can emit about 12 metric tons of NOx annually per facility, worsening ozone issues in regions such as Houston and Dallas-Fort Worth. Mitigation strategies include advanced cooling, renewable energy procurement, cleaner backup power (fuel cells, batteries), sustainable construction, and standardized reporting. ERCOT forecasts project 39 to 78 gigawatts of new data center load by 2030, potentially leading to 170 to 205 million metric tons of annual CO2 emissions. Aggressive adoption of renewables and advanced technologies could cut emissions by 50 to 80 percent, avoiding 85 to 165 million metric tons of CO2. The study identifies research and policy gaps, including the need for cumulative air dispersion modeling, AQ-specific regulations, and mandatory efficiency standards. Findings underscore the importance of aligning Texas digital infrastructure growth with environmental and community health protections.

  • 1 authors
·
Sep 25, 2025

High-Fidelity Digital Twin Dataset Generation for Inverter-Based Microgrids Under Multi-Scenario Disturbances

Public power-system datasets often lack electromagnetic transient (EMT) waveforms, inverter control dynamics, and diverse disturbance coverage, which limits their usefulness for training surrogate models and studying cyber-physical behavior in inverter-based microgrids. This paper presents a high-fidelity digital twin dataset generated from a MATLAB/Simulink EMT model of a low-voltage AC microgrid with ten inverter-based distributed generators. The dataset records synchronized three-phase PCC voltages and currents, per-DG active power, reactive power, and frequency, together with embedded scenario labels, producing 38 aligned channels sampled at Δt = 2~μs over T = 1~s (N = 500{,}001 samples) per scenario. Eleven operating and disturbance scenarios are included: normal operation, load step, voltage sag (temporary three-phase fault), load ramp, frequency ramp, DG trip, tie-line trip, reactive power step, single-line-to-ground faults, measurement noise injection, and communication delay. To ensure numerical stability without altering sequence length, invalid samples (NaN, Inf, and extreme outliers) are repaired using linear interpolation. Each scenario is further validated using system-level evidence from mean frequency, PCC voltage magnitude, total active power, voltage unbalance, and zero-sequence current to confirm physical observability and correct timing. The resulting dataset provides a consistent, labeled EMT benchmark for surrogate modeling, disturbance classification, robustness testing under noise and delay, and cyber-physical resilience analysis in inverter-dominated microgrids. The dataset and processing scripts will be released upon acceptance

  • 3 authors
·
Mar 9

Analysis and Applications of Deep Learning with Finite Samples in Full Life-Cycle Intelligence of Nuclear Power Generation

The advent of Industry 4.0 has precipitated the incorporation of Artificial Intelligence (AI) methods within industrial contexts, aiming to realize intelligent manufacturing, operation as well as maintenance, also known as industrial intelligence. However, intricate industrial milieus, particularly those relating to energy exploration and production, frequently encompass data characterized by long-tailed class distribution, sample imbalance, and domain shift. These attributes pose noteworthy challenges to data-centric Deep Learning (DL) techniques, crucial for the realization of industrial intelligence. The present study centers on the intricate and distinctive industrial scenarios of Nuclear Power Generation (NPG), meticulously scrutinizing the application of DL techniques under the constraints of finite data samples. Initially, the paper expounds on potential employment scenarios for AI across the full life-cycle of NPG. Subsequently, we delve into an evaluative exposition of DL's advancement, grounded in the finite sample perspective. This encompasses aspects such as small-sample learning, few-shot learning, zero-shot learning, and open-set recognition, also referring to the unique data characteristics of NPG. The paper then proceeds to present two specific case studies. The first revolves around the automatic recognition of zirconium alloy metallography, while the second pertains to open-set recognition for signal diagnosis of machinery sensors. These cases, spanning the entirety of NPG's life-cycle, are accompanied by constructive outcomes and insightful deliberations. By exploring and applying DL methodologies within the constraints of finite sample availability, this paper not only furnishes a robust technical foundation but also introduces a fresh perspective toward the secure and efficient advancement and exploitation of this advanced energy source.

  • 11 authors
·
Nov 7, 2023

Generative Hierarchical Materials Search

Generative models trained at scale can now produce text, video, and more recently, scientific data such as crystal structures. In applications of generative approaches to materials science, and in particular to crystal structures, the guidance from the domain expert in the form of high-level instructions can be essential for an automated system to output candidate crystals that are viable for downstream research. In this work, we formulate end-to-end language-to-structure generation as a multi-objective optimization problem, and propose Generative Hierarchical Materials Search (GenMS) for controllable generation of crystal structures. GenMS consists of (1) a language model that takes high-level natural language as input and generates intermediate textual information about a crystal (e.g., chemical formulae), and (2) a diffusion model that takes intermediate information as input and generates low-level continuous value crystal structures. GenMS additionally uses a graph neural network to predict properties (e.g., formation energy) from the generated crystal structures. During inference, GenMS leverages all three components to conduct a forward tree search over the space of possible structures. Experiments show that GenMS outperforms other alternatives of directly using language models to generate structures both in satisfying user request and in generating low-energy structures. We confirm that GenMS is able to generate common crystal structures such as double perovskites, or spinels, solely from natural language input, and hence can form the foundation for more complex structure generation in near future.

  • 10 authors
·
Sep 10, 2024 4

More than Carbon: Cradle-to-Grave environmental impacts of GenAI training on the Nvidia A100 GPU

The rapid expansion of AI has intensified concerns about its environmental sustainability. Yet, current assessments predominantly focus on operational carbon emissions using secondary data or estimated values, overlooking environmental impacts in other life cycle stages. This study presents the first comprehensive multi-criteria life cycle assessment (LCA) of AI training, examining 16 environmental impact categories based on detailed primary data collection of the Nvidia A100 SXM 40GB GPU. The LCA results for training BLOOM reveal that the use phase dominates 11 of 16 impact categories including climate change (96\%), while manufacturing dominates the remaining 5 impact categories including human toxicity, cancer (99\%) and mineral and metal depletion (85\%). For training GPT-4, the use phase dominates 10 of 16 impact categories, contributing about 96\% to both the climate change and resource use, fossils category. The manufacturing stage dominates 6 of 16 impact categories including human toxicity, cancer (94\%) and eutrophication, freshwater (81\%). Assessing the cradle-to-gate environmental impact distribution across the GPU components reveals that the GPU chip is the largest contributor across 10 of 16 of impact categories and shows particularly pronounced contributions to climate change (81\%) and resource use, fossils (80\%). While primary data collection results in modest changes in carbon estimates compared to database-derived estimates, substantial variations emerge in other categories. Most notably, minerals and metals depletion increases by 33\%, demonstrating the critical importance of primary data for non-carbon accounting. This multi-criteria analysis expands the Sustainable AI discourse beyond operational carbon emissions, challenging current sustainability narratives and highlighting the need for policy frameworks addressing the full spectrum of AI's environmental impact.

  • 8 authors
·
Aug 27, 2025

Complex QA and language models hybrid architectures, Survey

This paper reviews the state-of-the-art of language models architectures and strategies for "complex" question-answering (QA, CQA, CPS) with a focus on hybridization. Large Language Models (LLM) are good at leveraging public data on standard problems but once you want to tackle more specific complex questions or problems (e.g. How does the concept of personal freedom vary between different cultures ? What is the best mix of power generation methods to reduce climate change ?) you may need specific architecture, knowledge, skills, methods, sensitive data protection, explainability, human approval and versatile feedback... Recent projects like ChatGPT and GALACTICA have allowed non-specialists to grasp the great potential as well as the equally strong limitations of LLM in complex QA. In this paper, we start by reviewing required skills and evaluation techniques. We integrate findings from the robust community edited research papers BIG, BLOOM and HELM which open source, benchmark and analyze limits and challenges of LLM in terms of tasks complexity and strict evaluation on accuracy (e.g. fairness, robustness, toxicity, ...) as a baseline. We discuss some challenges associated with complex QA, including domain adaptation, decomposition and efficient multi-step QA, long form and non-factoid QA, safety and multi-sensitivity data protection, multimodal search, hallucinations, explainability and truthfulness, temporal reasoning. We analyze current solutions and promising research trends, using elements such as: hybrid LLM architectural patterns, training and prompting strategies, active human reinforcement learning supervised with AI, neuro-symbolic and structured knowledge grounding, program synthesis, iterated decomposition and others.

  • 5 authors
·
Feb 17, 2023

Scalable Diffusion for Materials Generation

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

  • 7 authors
·
Oct 18, 2023

MatterGen: a generative model for inorganic materials design

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

  • 21 authors
·
Dec 6, 2023

Bayesian Physics-informed Neural Networks for System Identification of Inverter-dominated Power Systems

While the uncertainty in generation and demand increases, accurately estimating the dynamic characteristics of power systems becomes crucial for employing the appropriate control actions to maintain their stability. In our previous work, we have shown that Bayesian Physics-informed Neural Networks (BPINNs) outperform conventional system identification methods in identifying the power system dynamic behavior under measurement noise. This paper takes the next natural step and addresses the more significant challenge, exploring how BPINN perform in estimating power system dynamics under increasing uncertainty from many Inverter-based Resources (IBRs) connected to the grid. These introduce a different type of uncertainty, compared to noisy measurements. The BPINN combines the advantages of Physics-informed Neural Networks (PINNs), such as inverse problem applicability, with Bayesian approaches for uncertainty quantification. We explore the BPINN performance on a wide range of systems, starting from a single machine infinite bus (SMIB) system and 3-bus system to extract important insights, to the 14-bus CIGRE distribution grid, and the large IEEE 118-bus system. We also investigate approaches that can accelerate the BPINN training, such as pretraining and transfer learning. Throughout this paper, we show that in presence of uncertainty, the BPINN achieves orders of magnitude lower errors than the widely popular method for system identification SINDy and significantly lower errors than PINN, while transfer learning helps reduce training time by up to 80 %.

  • 4 authors
·
Mar 20, 2024

Generative Physical AI in Vision: A Survey

Generative Artificial Intelligence (AI) has rapidly advanced the field of computer vision by enabling machines to create and interpret visual data with unprecedented sophistication. This transformation builds upon a foundation of generative models to produce realistic images, videos, and 3D/4D content. Conventional generative models primarily focus on visual fidelity while often neglecting the physical plausibility of the generated content. This gap limits their effectiveness in applications that require adherence to real-world physical laws, such as robotics, autonomous systems, and scientific simulations. As generative models evolve to increasingly integrate physical realism and dynamic simulation, their potential to function as "world simulators" expands. Therefore, the field of physics-aware generation in computer vision is rapidly growing, calling for a comprehensive survey to provide a structured analysis of current efforts. To serve this purpose, the survey presents a systematic review, categorizing methods based on how they incorporate physical knowledge, either through explicit simulation or implicit learning. It also analyzes key paradigms, discusses evaluation protocols, and identifies future research directions. By offering a comprehensive overview, this survey aims to help future developments in physically grounded generation for computer vision. The reviewed papers are summarized at https://tinyurl.com/Physics-Aware-Generation.

  • 8 authors
·
Jan 18, 2025

Sustainable Aviation Fuels: Opportunities, Alternatives and Challenges for Decarbonizing the Aviation Industry and Foster the Renewable Chemicals

Sustainable Aviation Fuels (SAF) are pivotal in the global effort to decarbonize the aviation sector and meet greenhouse gas (GHG) reduction targets established by international frameworks such as CORSIA and Brazil ProBioQAV. This study evaluates SAF potential to reduce lifecycle carbon emissions by up to 80% while being compatible with existing aviation infrastructure. Through bibliometric analysis, scenario evaluation, legal and regulatory framework analysis and economic modeling, the research examines two key SAF production technologies: Hydroprocessed Esters and Fatty Acids Synthetic Paraffinic Kerosene (HEFA-SPK) and Alcohol-to-Jet (ATJ) pathways in the Brazilian context. The findings reveal significant economic challenges, particularly high feedstock and production costs, which hinder SAF competitiveness with fossil fuels at recent and current market prices in Brazil, leading to the analysis of potential incentives and commercial conditions aiming to increase economic attractiveness of SAF production. Based on interviews with relevant stakeholders and decision makers in the industry, scenarios incorporating tax incentives, carbon credits, capital grants, and premium pricing for SAF and its biogenic by-products demonstrate that combined policy interventions and commercial arrangements, along with a regulated Carbon Market are essential for SAF economic viability. Future research is suggested to look at regional assessments of feedstock availability, supply chain logistics, and global market eligibility. This research provides insights for guiding public policy and private investment to support the transition to sustainable aviation in Brazil and beyond.

  • 5 authors
·
Apr 4, 2025

PCB-Vision: A Multiscene RGB-Hyperspectral Benchmark Dataset of Printed Circuit Boards

Addressing the critical theme of recycling electronic waste (E-waste), this contribution is dedicated to developing advanced automated data processing pipelines as a basis for decision-making and process control. Aligning with the broader goals of the circular economy and the United Nations (UN) Sustainable Development Goals (SDG), our work leverages non-invasive analysis methods utilizing RGB and hyperspectral imaging data to provide both quantitative and qualitative insights into the E-waste stream composition for optimizing recycling efficiency. In this paper, we introduce 'PCB-Vision'; a pioneering RGB-hyperspectral printed circuit board (PCB) benchmark dataset, comprising 53 RGB images of high spatial resolution paired with their corresponding high spectral resolution hyperspectral data cubes in the visible and near-infrared (VNIR) range. Grounded in open science principles, our dataset provides a comprehensive resource for researchers through high-quality ground truths, focusing on three primary PCB components: integrated circuits (IC), capacitors, and connectors. We provide extensive statistical investigations on the proposed dataset together with the performance of several state-of-the-art (SOTA) models, including U-Net, Attention U-Net, Residual U-Net, LinkNet, and DeepLabv3+. By openly sharing this multi-scene benchmark dataset along with the baseline codes, we hope to foster transparent, traceable, and comparable developments of advanced data processing across various scientific communities, including, but not limited to, computer vision and remote sensing. Emphasizing our commitment to supporting a collaborative and inclusive scientific community, all materials, including code, data, ground truth, and masks, will be accessible at https://github.com/hifexplo/PCBVision.

  • 6 authors
·
Jan 12, 2024

A Water Efficiency Dataset for African Data Centers

AI computing and data centers consume a large amount of freshwater, both directly for cooling and indirectly for electricity generation. While most attention has been paid to developed countries such as the U.S., this paper presents the first-of-its-kind dataset that combines nation-level weather and electricity generation data to estimate water usage efficiency for data centers in 41 African countries across five different climate regions. We also use our dataset to evaluate and estimate the water consumption of inference on two large language models (i.e., Llama-3-70B and GPT-4) in 11 selected African countries. Our findings show that writing a 10-page report using Llama-3-70B could consume about 0.7 liters of water, while the water consumption by GPT-4 for the same task may go up to about 60 liters. For writing a medium-length email of 120-200 words, Llama-3-70B and GPT-4 could consume about 0.13 liters and 3 liters of water, respectively. Interestingly, given the same AI model, 8 out of the 11 selected African countries consume less water than the global average, mainly because of lower water intensities for electricity generation. However, water consumption can be substantially higher in some African countries with a steppe climate than the U.S. and global averages, prompting more attention when deploying AI computing in these countries. Our dataset is publicly available on https://huggingface.co/datasets/masterlion/WaterEfficientDatasetForAfricanCountries/tree/main{Hugging Face}.

  • 5 authors
·
Dec 4, 2024

Post-processing Probabilistic Forecasts of the Solar Wind by Data Mining Similar Scenarios

The solar wind speed at Earth is one of the most important parameters regarding the effects of space weather on society. Thus far, most approaches for predicting the solar wind speed produce a single-value time series without uncertainty, or utilize ensemble methods which require custom calibration development. In this study, a method is developed that produces calibrated probabilistic forecasts of the solar wind speed using skew normal distributions and a novel extension of analog ensembles. In our extension, the single-value predictions from a baseline model of the next Δt days are used along with Δwindow hours of recent observations and single-value predictions to create a forecasting scenario vector that is compared against a historical database for outcomes. The baseline model used is the combined Air Force Data Assimilative Photospheric Flux Transport-Wang Sheeley Arge (ADAPT-WSA) model and the WSA point parcel simulation, but the method is directly applicable to other deterministic models including components such as Enlil or the Heliospheric Upwind Extrapolation with time dependence model (HUXt). The approach works notably well on the benchmark of whether observations fall within the p^{th} percentile p% of the time (for p between 0 and 100). Falling back on the mean or median of the predicted distribution as a non-probabilistic prediction yields a direct improvement in root-mean-square error (RMSE) over the original WSA point parcel simulation, and is shown to beat approx 1 solar rotation recurrence for 1-5 day ahead forecasts.

  • 4 authors
·
Mar 11

Vehicle Energy Dataset (VED), A Large-scale Dataset for Vehicle Energy Consumption Research

We present Vehicle Energy Dataset (VED), a novel large-scale dataset of fuel and energy data collected from 383 personal cars in Ann Arbor, Michigan, USA. This open dataset captures GPS trajectories of vehicles along with their time-series data of fuel, energy, speed, and auxiliary power usage. A diverse fleet consisting of 264 gasoline vehicles, 92 HEVs, and 27 PHEV/EVs drove in real-world from Nov, 2017 to Nov, 2018, where the data were collected through onboard OBD-II loggers. Driving scenarios range from highways to traffic-dense downtown area in various driving conditions and seasons. In total, VED accumulates approximately 374,000 miles. We discuss participant privacy protection and develop a method to de-identify personally identifiable information while preserving the quality of the data. After the de-identification, we conducted case studies on the dataset to investigate the impacts of factors known to affect fuel economy and identify energy-saving opportunities that hybrid-electric vehicles and eco-driving techniques can provide. The case studies are supplemented with a number of examples to demonstrate how VED can be utilized for vehicle energy and behavior studies. Potential research opportunities include data-driven vehicle energy consumption modeling, driver behavior modeling, machine and deep learning, calibration of traffic simulators, optimal route choice modeling, prediction of human driver behaviors, and decision making of self-driving cars. We believe that VED can be an instrumental asset to the development of future automotive technologies. The dataset can be accessed at https://github.com/gsoh/VED.

  • 3 authors
·
Apr 19, 2019

A Comparative Study on Generative Models for High Resolution Solar Observation Imaging

Solar activity is one of the main drivers of variability in our solar system and the key source of space weather phenomena that affect Earth and near Earth space. The extensive record of high resolution extreme ultraviolet (EUV) observations from the Solar Dynamics Observatory (SDO) offers an unprecedented, very large dataset of solar images. In this work, we make use of this comprehensive dataset to investigate capabilities of current state-of-the-art generative models to accurately capture the data distribution behind the observed solar activity states. Starting from StyleGAN-based methods, we uncover severe deficits of this model family in handling fine-scale details of solar images when training on high resolution samples, contrary to training on natural face images. When switching to the diffusion based generative model family, we observe strong improvements of fine-scale detail generation. For the GAN family, we are able to achieve similar improvements in fine-scale generation when turning to ProjectedGANs, which uses multi-scale discriminators with a pre-trained frozen feature extractor. We conduct ablation studies to clarify mechanisms responsible for proper fine-scale handling. Using distributed training on supercomputers, we are able to train generative models for up to 1024x1024 resolution that produce high quality samples indistinguishable to human experts, as suggested by the evaluation we conduct. We make all code, models and workflows used in this study publicly available at https://github.com/SLAMPAI/generative-models-for-highres-solar-images.

  • 5 authors
·
Apr 14, 2023

Green AI: Exploring Carbon Footprints, Mitigation Strategies, and Trade Offs in Large Language Model Training

Prominent works in the field of Natural Language Processing have long attempted to create new innovative models by improving upon previous model training approaches, altering model architecture, and developing more in-depth datasets to better their performance. However, with the quickly advancing field of NLP comes increased greenhouse gas emissions, posing concerns over the environmental damage caused by training LLMs. Gaining a comprehensive understanding of the various costs, particularly those pertaining to environmental aspects, that are associated with artificial intelligence serves as the foundational basis for ensuring safe AI models. Currently, investigations into the CO2 emissions of AI models remain an emerging area of research, and as such, in this paper, we evaluate the CO2 emissions of well-known large language models, which have an especially high carbon footprint due to their significant amount of model parameters. We argue for the training of LLMs in a way that is responsible and sustainable by suggesting measures for reducing carbon emissions. Furthermore, we discuss how the choice of hardware affects CO2 emissions by contrasting the CO2 emissions during model training for two widely used GPUs. Based on our results, we present the benefits and drawbacks of our proposed solutions and make the argument for the possibility of training more environmentally safe AI models without sacrificing their robustness and performance.

  • 2 authors
·
Apr 1, 2024

Carbon Emissions and Large Neural Network Training

The computation demand for machine learning (ML) has grown rapidly recently, which comes with a number of costs. Estimating the energy cost helps measure its environmental impact and finding greener strategies, yet it is challenging without detailed information. We calculate the energy use and carbon footprint of several recent large models-T5, Meena, GShard, Switch Transformer, and GPT-3-and refine earlier estimates for the neural architecture search that found Evolved Transformer. We highlight the following opportunities to improve energy efficiency and CO2 equivalent emissions (CO2e): Large but sparsely activated DNNs can consume <1/10th the energy of large, dense DNNs without sacrificing accuracy despite using as many or even more parameters. Geographic location matters for ML workload scheduling since the fraction of carbon-free energy and resulting CO2e vary ~5X-10X, even within the same country and the same organization. We are now optimizing where and when large models are trained. Specific datacenter infrastructure matters, as Cloud datacenters can be ~1.4-2X more energy efficient than typical datacenters, and the ML-oriented accelerators inside them can be ~2-5X more effective than off-the-shelf systems. Remarkably, the choice of DNN, datacenter, and processor can reduce the carbon footprint up to ~100-1000X. These large factors also make retroactive estimates of energy cost difficult. To avoid miscalculations, we believe ML papers requiring large computational resources should make energy consumption and CO2e explicit when practical. We are working to be more transparent about energy use and CO2e in our future research. To help reduce the carbon footprint of ML, we believe energy usage and CO2e should be a key metric in evaluating models, and we are collaborating with MLPerf developers to include energy usage during training and inference in this industry standard benchmark.

  • 9 authors
·
Apr 22, 2021

Building Power Grid Models from Open Data: A Complete Pipeline from OpenStreetMap to Optimal Power Flow

Access to realistic transmission grid models is essential for power systems research, yet detailed network data in the United States remains restricted under critical-infrastructure regulations. We present a pipeline that constructs complete, OPF-solvable transmission network models entirely from publicly available data. The five-stage pipeline (1) extracts power infrastructure from OpenStreetMap via a local Overpass API instance, (2) reconstructs bus-branch topology through voltage inference, line merging, and transformer detection, (3) estimates electrical parameters using voltage-class lookup tables calibrated with U.S. Energy Information Administration (EIA) plant-level data, (4) allocates hourly demand from EIA-930 to individual buses using US Census population as a spatial proxy, and (5) solves both DC and AC optimal power flow using PowerModels.jl with a progressive relaxation strategy that automatically loosens constraints on imprecise models. We validate the pipeline on all 48 contiguous US states and six multi-state regions, including the full Western (5,076 buses) and Eastern (21,697 buses) Interconnections. Of the 48 single-state models, 42 (88%) converge at the strictest relaxation level for AC-OPF at peak hour and 44 (92%) off-peak. Dispatch costs (median $22/MWh) and system losses (median 1.0%) are consistent with real wholesale-market outcomes. The pipeline relies exclusively on open data sources, enabling reproducible grid analysis without proprietary data. All 54 models (48 single-state and 6 multi-state) are publicly released at https://github.com/microsoft/GridSFM.

  • 6 authors
·
May 4

From Efficiency Gains to Rebound Effects: The Problem of Jevons' Paradox in AI's Polarized Environmental Debate

As the climate crisis deepens, artificial intelligence (AI) has emerged as a contested force: some champion its potential to advance renewable energy, materials discovery, and large-scale emissions monitoring, while others underscore its growing carbon footprint, water consumption, and material resource demands. Much of this debate has concentrated on direct impacts -- energy and water usage in data centers, e-waste from frequent hardware upgrades -- without addressing the significant indirect effects. This paper examines how the problem of Jevons' Paradox applies to AI, whereby efficiency gains may paradoxically spur increased consumption. We argue that understanding these second-order impacts requires an interdisciplinary approach, combining lifecycle assessments with socio-economic analyses. Rebound effects undermine the assumption that improved technical efficiency alone will ensure net reductions in environmental harm. Instead, the trajectory of AI's impact also hinges on business incentives and market logics, governance and policymaking, and broader social and cultural norms. We contend that a narrow focus on direct emissions misrepresents AI's true climate footprint, limiting the scope for meaningful interventions. We conclude with recommendations that address rebound effects and challenge the market-driven imperatives fueling uncontrolled AI growth. By broadening the analysis to include both direct and indirect consequences, we aim to inform a more comprehensive, evidence-based dialogue on AI's role in the climate crisis.

  • 3 authors
·
Jan 27, 2025