mjwen / rxnrep
Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
☆31Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for rxnrep
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆28Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 4 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 2 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆32Updated last month
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆12Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆55Updated last year
- ☆24Updated this week
- ☆18Updated last year
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆18Updated 2 years ago
- ☆11Updated last month
- Various scripts for quantum chemistry (mainly ORCA)☆13Updated 2 years ago
- metallocage construction and binding affinity calculations☆13Updated last year
- rule-based virtual polymer library generator☆25Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- AIMNet-NSE model☆42Updated 11 months ago
- Chemistry-related Python utilities used in the RXN universe☆21Updated 4 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆24Updated 4 months ago
- Python program for modelling and simulating polymers.☆27Updated 2 months ago
- ☆29Updated last year
- Repository for Chemical Perception Sampling Tools☆19Updated 3 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆25Updated 9 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆31Updated 6 years ago
- ☆12Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆24Updated 10 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆25Updated 2 months ago
- Computational Chemistry☆20Updated last month
- Prediction molecular structure from NMR spectra☆17Updated 8 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆20Updated 4 years ago