aslarsen / PhAILinks
☆20Updated last year
Alternatives and similar repositories for PhAI
Users that are interested in PhAI are comparing it to the libraries listed below
Sorting:
- An object-aware diffusion model for generating chemical reactions☆140Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- byteff source code☆76Updated 8 months ago
- Diffusion model for transition state prediction☆44Updated last year
- ☆22Updated 4 months ago
- G-SchNet extension for SchNetPack☆62Updated 11 months ago
- MACE-OFF23 models☆50Updated 9 months ago
- ☆150Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆90Updated 9 months ago
- ☆61Updated last week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆125Updated last month
- ☆42Updated last month
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- ☆18Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 6 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 5 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆55Updated last month
- The official repository of Uni-pKa☆82Updated 7 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Updated 3 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated last year
- ☆14Updated last year
- ☆20Updated 5 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆38Updated 4 years ago
- Transformer in Chemical Language Model sometimes misunderstands chirality☆12Updated last year
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- learning coarse-grained force fields☆64Updated 3 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆13Updated 2 years ago
- ☆39Updated last year