arXiv subjects

Artur M. Schweidtmann

Publications and source records attributed to Artur M. Schweidtmann.

At least 19 recordsLinked to original sources

arXiv2026

Deep reinforcement learning for process design: Review and perspective

The transformation towards renewable energy and feedstock supply in the chemical industry requires new conceptual process design approaches. Recently, breakthroughs in artificial intelligence offer opportunities to accelerate this transition. Specifically, deep reinforcement learning, a subclass of machine learning, has shown the potential to solve complex decision-making problems and aid sustainable process design. We survey state-of-the-art research in reinforcement learning for process design through three major elements: (i) information representation, (ii) agent architecture, and (iii) environment and reward. Moreover, we discuss perspectives on underlying challenges and promising future works to unfold the full potential of reinforcement learning for process design in chemical engineering.

cs.LG↗

arXiv2026

Toward automatic generation of control structures for process flow diagrams with large language models

Developing Piping and Instrumentation Diagrams (P&IDs) is a crucial step during process development. We propose a data-driven method for the prediction of control structures. Our methodology is inspired by end-to-end transformer-based human language translation models. We cast the control structure prediction as a translation task where Process Flow Diagrams (PFDs) without control structures are translated to PFDs with control structures. We represent the topology of PFDs as strings using the SFILES 2.0 notation. We pretrain our model using generated PFDs to learn the grammatical structure. Thereafter, the model is fine-tuned leveraging transfer learning on real PFDs. The model achieved a top-5 accuracy of 74.8% on 10,000 generated PFDs and 89.2% on 100,000 generated PFDs. These promising results show great potential for AI-assisted process engineering. The tests on a dataset of 312 real PFDs indicate the need for a larger PFD dataset for industry applications and hybrid artificial intelligence solutions.

cs.CL↗

arXiv2026

SFILES 2.0: An extended text-based flowsheet representation

SFILES are a text-based notation for chemical process flowsheets. They were originally proposed by d'Anterroches (Process flow sheet generation & design through a group contribution approach) who was inspired by the text-based SMILES notation for molecules. The text-based format has several advantages compared to flowsheet images regarding the storage format, computational accessibility, and eventually for data analysis and processing. However, the original SFILES version cannot describe essential flowsheet configurations unambiguously, such as the distinction between top and bottom products. Neither is it capable of describing the control structure required for the safe and reliable operation of chemical processes. Also, there is no publicly available software for decoding or encoding chemical process topologies to SFILES. We propose the SFILES 2.0 with a complete description of the extended notation and naming conventions. Additionally, we provide open-source software for the automated conversion between flowsheet graphs and SFILES 2.0 strings. This way, we hope to encourage researchers and engineers to publish their flowsheet topologies as SFILES 2.0 strings. The ultimate goal is to set the standards for creating a FAIR database of chemical process flowsheets, which would be of great value for future data analysis and processing.

cs.DB↗

arXiv2026

Toward autocorrection of chemical process flowsheets using large language models

The process engineering domain widely uses Process Flow Diagrams (PFDs) and Process and Instrumentation Diagrams (P&IDs) to represent process flows and equipment configurations. However, the P&IDs and PFDs, hereafter called flowsheets, can contain errors causing safety hazards, inefficient operation, and unnecessary expenses. Correcting and verifying flowsheets is a tedious, manual process. We propose a novel generative AI methodology for automatically identifying errors in flowsheets and suggesting corrections to the user, i.e., autocorrecting flowsheets. Inspired by the breakthrough of Large Language Models (LLMs) for grammatical autocorrection of human language, we investigate LLMs for the autocorrection of flowsheets. The input to the model is a potentially erroneous flowsheet and the output of the model are suggestions for a corrected flowsheet. We train our autocorrection model on a synthetic dataset in a supervised manner. The model achieves a top-1 accuracy of 80% and a top-5 accuracy of 84% on an independent test dataset of synthetically generated flowsheets. The results suggest that the model can learn to autocorrect the synthetic flowsheets. We envision that flowsheet autocorrection will become a useful tool for chemical engineers.

cs.LG↗

arXiv2026

Learning from flowsheets: A generative transformer model for autocompletion of flowsheets

We propose a novel method enabling autocompletion of chemical flowsheets. This idea is inspired by the autocompletion of text. We represent flowsheets as strings using the text-based SFILES 2.0 notation and learn the grammatical structure of the SFILES 2.0 language and common patterns in flowsheets using a transformer-based language model. We pre-train our model on synthetically generated flowsheet topologies to learn the flowsheet language grammar. Then, we fine-tune our model in a transfer learning step on real flowsheet topologies. Finally, we use the trained model for causal language modeling to autocomplete flowsheets. Eventually, the proposed method can provide chemical engineers with recommendations during interactive flowsheet synthesis. The results demonstrate a high potential of this approach for future AI-assisted process synthesis but also reveal the limitations at the present state and the next steps that need to be taken to deploy this technique in realistic flowsheet synthesis scenarios.

cs.LG↗

arXiv2026

Graph-to-SFILES: Control structure prediction from process topologies using generative artificial intelligence

Control structure design is an important but tedious step in P&ID development. Generative artificial intelligence (AI) promises to reduce P&ID development time by supporting engineers. Previous research on generative AI in chemical process design mainly represented processes by sequences. However, graphs offer a promising alternative because of their permutation invariance. We propose the Graph-to-SFILES model, a generative AI method to predict control structures from flowsheet topologies. The Graph-to-SFILES model takes the flowsheet topology as a graph input and returns a control-extended flowsheet as a sequence in the SFILES 2.0 notation. We compare four different graph encoder architectures, one of them being a graph neural network (GNN) proposed in this work. The Graph-to-SFILES model achieves a top-5 accuracy of 73.2% when trained on 10,000 flowsheet topologies. In addition, the proposed GNN performs best among the encoder architectures. Compared to a purely sequence-based approach, the Graph-to-SFILES model improves the top-5 accuracy for a relatively small training dataset of 1,000 flowsheets from 0.9% to 28.4%. However, the sequence-based approach performs better on a large-scale dataset of 100,000 flowsheets. These results highlight the potential of graph-based AI models to accelerate P&ID development in small-data regimes but their effectiveness on industry relevant case studies still needs to be investigated.

cs.LG↗

arXiv2026

Empirical assessment of ChatGPT's answering capabilities in natural science and engineering

ChatGPT is a powerful language model from OpenAI that is arguably able to comprehend and generate text. ChatGPT is expected to greatly impact society, research, and education. An essential step to understand ChatGPT's expected impact is to study its domain-specific answering capabilities. Here, we perform a systematic empirical assessment of its abilities to answer questions across the natural science and engineering domains. We collected 594 questions on natural science and engineering topics from 198 faculty members across five faculties at Delft University of Technology. After collecting the answers from ChatGPT, the participants assessed the quality of the answers using a systematic scheme. Our results show that the answers from ChatGPT are, on average, perceived as ''mostly correct''. Two major trends are that the rating of the ChatGPT answers significantly decreases (i) as the educational level of the question increases and (ii) as we evaluate skills beyond scientific knowledge, e.g., critical attitude.

cs.HC↗

arXiv2026

Rule-based autocorrection of Piping and Instrumentation Diagrams (P&IDs) on graphs

A piping and instrumentation diagram (P&ID) is a central reference document in chemical process engineering. Currently, chemical engineers manually review P&IDs through visual inspection to find and rectify errors. However, engineering projects can involve hundreds to thousands of P&ID pages, creating a significant revision workload. This study proposes a rule-based method to support engineers with error detection and correction in P&IDs. The method is based on a graph representation of P&IDs, enabling automated error detection and correction, i.e., autocorrection, through rule graphs. We use our pyDEXPI Python package to generate P&ID graphs from DEXPI-standard P&IDs. In this study, we developed 33 rules based on chemical engineering knowledge and heuristics, with five selected rules demonstrated as examples. A case study on an illustrative P&ID validates the reliability and effectiveness of the rule-based autocorrection method in revising P&IDs.

cs.CE↗

arXiv2026

ENFORCE: Nonlinear Constrained Learning with Adaptive-depth Neural Projection

Ensuring neural networks adhere to domain-specific constraints is crucial for addressing safety and trustworthiness while also enhancing inference accuracy. Despite the nonlinear nature of most real-world tasks, the majority of existing methods are limited to affine (equality) or convex (inequality) constraints. We introduce ENFORCE, a neural network architecture that uses an adaptive projection module (AdaNP) to enforce nonlinear equality and inequality constraints in the predictions up to a specified tolerance $\varepsilon$, and exactly in the affine-in-$y$ case. For affine constraint sets, we prove that the associated projection mapping is non-expansive (1-Lipschitz), ensuring stable gradient propagation. For nonlinear constraints, we establish local convergence analysis under standard regularity conditions. We evaluate ENFORCE on multiple tasks, including function fitting, real-world engineering case studies, and learning optimization problems. For the latter, we introduce a class of scalable optimization problems as a benchmark for nonlinear constrained learning. In the benchmarks, the predictions of our architecture satisfy nonlinear equality and inequality constraints up to a prescribed tolerance $\varepsilon$, while maintaining scalability with tractable computational complexity at training and inference time.

cs.LG↗

arXiv2026

Pruning for efficient deterministic global optimization over trained ReLU neural networks

Neural networks are increasingly used as surrogates in optimization problems to replace computationally expensive models. However, embedding ReLU neural networks in mathematical programs introduces significant computational challenges, particularly for deep and wide networks, due to both the formulation of the ReLU disjunction and the resulting large-scale optimization problem. This work investigates how pruning techniques can accelerate the solution of optimization problems with embedded neural networks, focusing on the mechanisms underlying the computational gains. We provide theoretical insights into how both unstructured (weight) and structured (node) pruning affect the ReLU big-M formulation, showing that pruning monotonically tightens preactivation bounds. We conduct comprehensive empirical studies across multiple network architectures using an illustrative test function and a realistic chemical process flowsheet optimization case study. Our results show that pruning achieves speedups of up to three to four orders of magnitude, with computational gains attributed to three key factors: (i) reduction in problem size, (ii) decrease in the number of integer variables, and (iii) tightening of big-M bounds. Weight pruning is particularly effective for deep, narrow networks, while node pruning performs better for shallow, wide or medium-sized networks. In the chemical engineering case study, pruning enabled convergence within seconds for problems that were otherwise intractable. We recommend adopting pruning as standard practice when developing neural network surrogates for optimization, especially for engineering applications requiring repeated optimization solves.

math.OC↗

arXiv2026

GraphRAG for Engineering Diagrams: ChatP&ID Enables LLM Interaction with P&IDs

Large Language Models (LLMs) combined with Retrieval-Augmented Generation (RAG) and knowledge graphs offer new opportunities for interacting with engineering diagrams such as Piping and Instrumentation Diagrams (P&IDs). However, directly processing raw images or smart P&ID files with LLMs is often costly, inefficient, and prone to hallucinations. This work introduces ChatP&ID, an agentic framework that enables grounded and cost-effective natural-language interaction with P&IDs using Graph Retrieval-Augmented Generation (GraphRAG), a paradigm we refer to as GraphRAG for engineering diagrams. Smart P&IDs encoded in the DEXPI standard are transformed into structured knowledge graphs, which serve as the basis for graph-based retrieval and reasoning by LLM agents. This approach enables reliable querying of engineering diagrams while significantly reducing computational cost. Benchmarking across commercial LLM APIs (OpenAI, Anthropic) demonstrates that graph-based representations improve accuracy by 18% over raw image inputs and reduce token costs by 85% compared to directly ingesting smart P&ID files. While small open-source models still struggle to interpret knowledge graph formats and structured engineering data, integrating them with VectorRAG and PathRAG improves response accuracy by up to 40%. Notably, GPT-5-mini combined with ContextRAG achieves 91% accuracy at a cost of only $0.004 per task. The resulting ChatP&ID interface enables intuitive natural-language interaction with complex engineering diagrams and lays the groundwork for AI-assisted process engineering tasks such as Hazard and Operability Studies (HAZOP) and multi-agent analysis.

cs.IR↗

arXiv2026

Grounding Large Language Models in Reaction Knowledge Graphs for Synthesis Retrieval

Large Language Models (LLMs) can aid synthesis planning in chemistry, but standard prompting methods often yield hallucinated or outdated suggestions. We study LLM interactions with a reaction knowledge graph by casting reaction path retrieval as a Text2Cypher (natural language to graph query) generation problem, and define single- and multi-step retrieval tasks. We compare zero-shot prompting to one-shot variants using static, random, and embedding-based exemplar selection, and assess a checklist-driven validator/corrector loop. To evaluate our framework, we consider query validity and retrieval accuracy. We find that one-shot prompting with aligned exemplars consistently performs best. Our checklist-style self-correction loop mainly improves executability in zero-shot settings and offers limited additional retrieval gains once a good exemplar is present. We provide a reproducible Text2Cypher evaluation setup to facilitate further work on KG-grounded LLMs for synthesis planning. Code is available at https://github.com/Intelligent-molecular-systems/KG-LLM-Synthesis-Retrieval.

cs.AI↗

arXiv2025

Multi-agent systems for chemical engineering: A review and perspective

Large language model (LLM)-based multi-agent systems (MASs) are a recent but rapidly evolving technology with the potential to transform chemical engineering by decomposing complex workflows into teams of collaborative agents with specialized knowledge and tools. This review surveys the state-of-the-art of MAS within chemical engineering. While early studies demonstrate promising results, scientific challenges remain, including the design of tailored architectures, integration of heterogeneous data modalities, development of foundation models with domain-specific modalities, and strategies for ensuring transparency, safety, and environmental impact. As a young but fast-moving field, MASs offer exciting opportunities to rethink chemical engineering workflows.

cs.MA↗

arXiv2025

Text2Model: Generating dynamic chemical reactor models using large language models (LLMs)

As large language models have shown remarkable capabilities in conversing via natural language, the question arises as to how LLMs could potentially assist chemical engineers in research and industry with domain-specific tasks. We generate dynamic chemical reactor models in Modelica code format from textual descriptions as user input. We fine-tune Llama 3.1 8B Instruct on synthetically generated Modelica code for different reactor scenarios. We compare the performance of our fine-tuned model to the baseline Llama 3.1 8B Instruct model and GPT4o. We manually assess the models' predictions regarding the syntactic and semantic accuracy of the generated dynamic models. We find that considerable improvements are achieved by the fine-tuned model with respect to both the semantic and the syntactic accuracy of the Modelica models. However, the fine-tuned model lacks a satisfactory ability to generalize to unseen scenarios compared to GPT4o.

cs.PL↗

arXiv2025

Deterministic Global Optimization over trained Kolmogorov Arnold Networks

To address the challenge of tractability for optimizing mathematical models in science and engineering, surrogate models are often employed. Recently, a new class of machine learning models named Kolmogorov Arnold Networks (KANs) have been proposed. It was reported that KANs can approximate a given input/output relationship with a high level of accuracy, requiring significantly fewer parameters than multilayer perceptrons. Hence, we aim to assess the suitability of deterministic global optimization of trained KANs by proposing their Mixed-Integer Nonlinear Programming (MINLP) formulation. We conduct extensive computational experiments for different KAN architectures. Additionally, we propose alternative convex hull reformulation, local support and redundant constraints for the formulation aimed at improving the effectiveness of the MINLP formulation of the KAN. KANs demonstrate high accuracy while requiring relatively modest computational effort to optimize them, particularly for cases with less than five inputs or outputs. For cases with higher inputs or outputs, carefully considering the KAN architecture during training may improve its effectiveness while optimizing over a trained KAN. Overall, we observe that KANs offer a promising alternative as surrogate models for deterministic global optimization.

math.OC↗

arXiv2025

Talking like Piping and Instrumentation Diagrams (P&IDs)

We propose a methodology that allows communication with Piping and Instrumentation Diagrams (P&IDs) using natural language. In particular, we represent P&IDs through the DEXPI data model as labeled property graphs and integrate them with Large Language Models (LLMs). The approach consists of three main parts: 1) P&IDs are cast into a graph representation from the DEXPI format using our pyDEXPI Python package. 2) A tool for generating P&ID knowledge graphs from pyDEXPI. 3) Integration of the P&ID knowledge graph to LLMs using graph-based retrieval augmented generation (graph-RAG). This approach allows users to communicate with P&IDs using natural language. It extends LLM's ability to retrieve contextual data from P&IDs and mitigate hallucinations. Leveraging the LLM's large corpus, the model is also able to interpret process information in PIDs, which could help engineers in their daily tasks. In the future, this work will also open up opportunities in the context of other generative Artificial Intelligence (genAI) solutions on P&IDs, and AI-assisted HAZOP studies.

cs.AI↗

arXiv2025

Transferring Graph Neural Networks for Soft Sensor Modeling using Process Topologies

Data-driven soft sensors help in process operations by providing real-time estimates of otherwise hard- to-measure process quantities, e.g., viscosities or product concentrations. Currently, soft sensors need to be developed individually per plant. Using transfer learning, machine learning-based soft sensors could be reused and fine-tuned across plants and applications. However, transferring data-driven soft sensor models is in practice often not possible, because the fixed input structure of standard soft sensor models prohibits transfer if, e.g., the sensor information is not identical in all plants. We propose a topology-aware graph neural network approach for transfer learning of soft sensor models across multiple plants. In our method, plants are modeled as graphs: Unit operations are nodes, streams are edges, and sensors are embedded as attributes. Our approach brings two advantages for transfer learning: First, we not only include sensor data but also crucial information on the plant topology. Second, the graph neural network algorithm is flexible with respect to its sensor inputs. This allows us to model data from different plants with different sensor networks. We test the transfer learning capabilities of our modeling approach on ammonia synthesis loops with different process topologies. We build a soft sensor predicting the ammonia concentration in the product. After training on data from one process, we successfully transfer our soft sensor model to a previously unseen process with a different topology. Our approach promises to extend the data-driven soft sensors to cases to leverage data from multiple plants.

cs.LG↗

arXiv2025

Picard-KKT-hPINN: Enforcing Nonlinear Enthalpy Balances for Physically Consistent Neural Networks

Neural networks are widely used as surrogate models but they do not guarantee physically consistent predictions thereby preventing adoption in various applications. We propose a method that can enforce NNs to satisfy physical laws that are nonlinear in nature such as enthalpy balances. Our approach, inspired by Picard successive approximations method, aims to enforce multiplicatively separable constraints by sequentially freezing and projecting a set of the participating variables. We demonstrate our PicardKKThPINN for surrogate modeling of a catalytic packed bed reactor for methanol synthesis. Our results show that the method efficiently enforces nonlinear enthalpy and linear atomic balances at machine-level precision. Additionally, we show that enforcing conservation laws can improve accuracy in data-scarce conditions compared to vanilla multilayer perceptron.

cs.LG↗