Official implementation for "AutoTimes: Autoregressive Time Series Forecasters via Large Language Models"

A Sequence Generation Model for Reaction Diagram Parsing

PyRCA: A Python Machine Learning Library for Root Cause Analysis

Root Cause Analysis in the Industrial Domain using Knowledge Graphs: A Case Study on Power Transformers

ML powered analytics engine for outlier detection and root cause analysis.

ChemDesign: DWSIM Experiment Toolkit

An official implementation of "CALF: Aligning LLMs for Time Series Forecasting via Cross-modal Fine-Tuning" (AAAI 2025)

OUTDOOR (Open Superstructure Modeling and Optimization Framework) is a tool that provides a generic MILP optimization model for superstructure design optimization, while enabling for unit-operation…

an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets

The data and code for the paper 'Worth of knowledge in deep learning'

DWSIM Thermodynamics Library (legacy version - 3.x)

This repository contains exercises that demonstrate how to automate these unit operations using DWSim. These exercises include code examples, tutorials, and documentation on how to implement automa…

An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.

Code for "Seeking Neural Nuggets: Knowledge Transfer in Large Language Models from a Parametric Perspective"

Repository for the EMNLP 2023 Demo Paper "Reaction Miner: An Integrated System for Chemical Reaction Extraction from Textual Data"

Bayesian deep learning for remaining useful life estimation via Stein variational gradient descent

Code to extend ontologies automatically based on text data.

Combination of EnzymeML and DWSIM for automated process simulations based on laboratory data

Supplementary material and information

This repository contains the finalized code used in the Master Thesis. Including the scripts used in DWSIM as well as the Program and all underlying scripts.

DWSIM is a Steady-State and Dynamic Sequential Modular Chemical Process Simulator for Windows, Linux and macOS.

This repository implements Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generate novel graph-structured chemical representations.

For the paper: Integrating Chemical Information into Reinforcement Learning for Enhanced Molecular Geometry Optimization

Optimizing Chemical Reactions with Deep Reinforcement Learning

Stiff-PINN: Physics-Informed Neural Network for Stiff Chemical Kinetics