jenna-fromer / qPOLinks
☆14Updated last year
Alternatives and similar repositories for qPO
Users that are interested in qPO are comparing it to the libraries listed below
Sorting:
- a curated list of resources for everyone interested in learning about digital chemistry☆33Updated 4 months ago
- ☆15Updated 2 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆90Updated 4 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- G-SchNet extension for SchNetPack☆63Updated 2 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- A package for all physics based/related models☆54Updated last year
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆23Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- Simple User-Friendly Reaction Format☆18Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Chemist AI Agent for Rational Inverse Design of Materials☆42Updated 10 months ago
- ☆35Updated 6 months ago
- AIMNet-NSE model☆47Updated 2 years ago
- Multimodal aid for mining of chemical reactions from PDFs☆33Updated 6 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 9 months ago
- rule-based virtual polymer library generator☆47Updated 3 weeks ago
- The architector python package - for 3D metal complex design. C22085☆77Updated last month
- MACE-OFF23 models☆58Updated 11 months ago
- ☆19Updated last year
- Mordred port in cpp☆53Updated 10 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 9 months ago
- train and use graph-based ML models of potential energy surfaces☆119Updated last month
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆21Updated 2 years ago
- Polymer property prediction with GNNs and deep set learning.☆25Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- MLP training for molecular systems☆55Updated last month
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆38Updated 2 months ago
- Flow matching for accelerated simulation of atomic transport☆55Updated 3 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆58Updated 3 months ago