Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
A Python library for thermal analysis and reaction kinetics. Supports DSC, TGA, and dilatometry with tools for model-fitting (JMAK, Kissinger), model-free (Friedman, KAS, OFW) analysis, data processing, and visualization.
Controller for a Legato 100 syringe pump, commonly used in flow chemistry experiments
Multimodal Machine Learning for Soft High-k, Low-Modulus Polymers under Data Scarcity
Software for Polymerization and Reaction Kinetics Simulations
Graph neural network framework for predicting mechanical and thermal properties of synthetic polymers.
This repository contains the code files of the Chemical engineering Summer Project
Kaggle Bronze Medal solution for NeurIPS Open Polymer Prediction 2025 with molecular descriptors, GNN, CatBoost/XGBoost ensemble.
🧪 Physics-Informed LSTM for Polymer Rheology | Burgers Model + Augmented Lagrangian | R²=0.9819 | MDPI
Build, equilibrate, and analyse all-atom polymer melts with OpenMM to predict thermal, mechanical, and structural properties.
The Python package for the uFJC single-chain model.
Computational platform for PHA polymer structure generation, stereochemistry validation, force-field parameterisation, and molecular dynamics simulations
Honest ML infrastructure for polymer property prediction: out-of-distribution splits, calibrated uncertainty, baselines through a graph neural net.
Color targeting with Modular Electrochromic Polyesters -- by John M. Toribio, Ph.D.
Dravix: ML screening of material fire risk. Predicts cone-calorimeter TTI, pHRR, THR and avg HRR for flame-retarded polymers, with a CFRS screening score and an open literature benchmark.
面向聚合物分子动力学模拟的智能体框架：本地部署、Codex与MCP接入、模型和服务器配置，以及自然语言模拟任务。
Polymer-Oriented Library Yielding Structure Assignment, Calculation of CHARges, Interchange, and Data Elucidation
A collection of 3D printer profiles I've created or modified, for the Prusa CORE One+ and Prusaslicer.
Canonical PIC-12 / NEO-14 county footprints for the Polymer Industry Cluster, plus a Census-derived ZIP-to-county crosswalk. The dependency every other PIC analysis imports.
A controlled benchmark for copolymer representation learning: when does sequence, not just composition, matter for property prediction?
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