m-gallegos / SchNet4AIM
This repository gathers the SchNet4AIM code along with some instructions and readme files.
☆13Updated 11 months ago
Alternatives and similar repositories for SchNet4AIM:
Users that are interested in SchNet4AIM are comparing it to the libraries listed below
- ☆29Updated last year
- Diffusion model for transition state prediction☆31Updated last year
- The official repository of Uni-pKa☆43Updated 2 months ago
- ☆12Updated last year
- a curated list of resources for everyone interested in learning about digital chemistry☆22Updated 3 weeks ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆11Updated 2 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆80Updated 3 weeks ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆32Updated 3 months ago
- Diffusion-based molecule conformer generation☆38Updated 10 months ago
- A graph-based workflow manager for computational chemistry pipelines☆45Updated 4 months ago
- ☆25Updated last year
- python code for Multi-Coordinate Driving (MCD) method☆13Updated 7 months ago
- Augmented Memory and Beam Enumeration implementation☆23Updated 8 months ago
- A fragment-based molecular assembly toolkit☆29Updated last week
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 10 months ago
- byteff source code☆57Updated this week
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆20Updated 7 months ago
- Python program for modelling and simulating polymers.☆31Updated 2 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- ☆48Updated 2 months ago
- Molecular Library Toolbox☆57Updated last week
- ☆26Updated last year
- ☆20Updated 6 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆19Updated 2 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆38Updated this week
- ☆12Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 10 months ago
- Dihedral Parametrization in the Cloud with TorchANI☆10Updated last year