arXiv:2412. 00508v2 Announce Type: replace-cross Abstract: Control structure design is an important but tedious step in P&ID development.
arXiv:2608. 11220v1 Announce Type: new Abstract: Nowadays, the creation of a process flow diagram (PFD) and its subsequent transformation into a piping and instrumentation diagram (P&ID) is predominantly performed manually.
arXiv:2208. 00859v2 Announce Type: replace Abstract: We propose a novel method enabling autocompletion of chemical flowsheets.
arXiv:2606. 24679v1 Announce Type: cross Abstract: Data preparation pipelines improve data quality in machine learning by transforming raw tables into learning-ready data through sequential cleaning and feature transformation operators.
arXiv:2606. 18726v1 Announce Type: cross Abstract: Structurally constrained event sequence generation remains challenging because generated paths must preserve transition feasibility, temporal order, termination, and attribute consistency.
arXiv:2607. 19083v1 Announce Type: new Abstract: Equivariant graph neural networks provide a powerful modeling language for three-dimensional scientific data, but their reuse is often limited by implementations tied to specific tasks, outputs, and training regimes.
arXiv:2312. 02873v2 Announce Type: replace-cross Abstract: The process engineering domain widely uses Process Flow Diagrams (PFDs) and Process and Instrumentation Diagrams (P&IDs) to represent process flows and equipment configurations.
arXiv:2606. 19138v1 Announce Type: new Abstract: Neural Controlled Differential Equations (NCDE) provide a powerful continuous-time framework for forecasting time series, but standard graph-based extensions typically learn spatial structure purely from data, even in settings where a directed graph structure is known a priori.
arXiv:2609.24609v1 Announce Type: new Abstract: Electricity forecasting often involves spatially related signals observed over regions, substations, and feeders, and Graph Neural Networks (GNNs) prov...
arXiv:2608. 09031v1 Announce Type: new Abstract: Graph neural networks typically propagate information through repeated message-passing layers, coupling the distance over which information travels with the number of nonlinear transformations applied.
The paper introduces MFP, a reaction yield prediction method that uses role-aware Morgan fingerprints. It computes count-based circular fingerprints for each reaction component, aggregates them by chemical role, and combines them with transformation-sensitive difference features into a fixed-length descriptor for a feed-forward neural regressor. On the Suzuki‑Miyaura and Buchwald‑Hartwig benchmarks, MFP achieves R² scores of 0.878 and 0.969 respectively, while training an order of magnitude faster than graph or Transformer-based alternatives.
The paper introduces SPICE, a Python framework that reimplements three popular deep‑learning methods for Predictive Process Mining (PPM) using PyTorch. It provides a common, highly configurable base to enable reproducible and robust comparison of PPM models, addressing issues of reproducibility, transparency, and usability. The authors benchmark SPICE against the original reported metrics and fair metrics across 11 datasets.
arXiv:2606. 07712v1 Announce Type: cross Abstract: Progress in AI-driven crystal materials science has so far been carried by narrow architectures purpose-built for individual tasks -- graph neural networks for property prediction, diffusion and flow-matching models for crystal generation -- each excelling within its niche yet unable to act as a shared backbone across the full spectrum of materials problems.