sherrylixuecheng / awesome-ai4chem
Awesome AI for chemistry papers
☆22Updated last year
Related projects ⓘ
Alternatives and complementary repositories for awesome-ai4chem
- A light-weight PyTorch extension for equivariant deep learning☆15Updated 3 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆24Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆42Updated last year
- ☆23Updated 2 years ago
- Text-based modeling of materials.☆25Updated 3 weeks ago
- ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data☆73Updated 3 months ago
- A repo to finetune NNIPs by training on observables☆13Updated 7 months ago
- ☆31Updated 4 years ago
- SingleNN, a NN potential for energy and forces☆9Updated 3 years ago
- A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…☆20Updated 2 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆18Updated last year
- Atomic Structure Generation from Reconstructing Structural Fingerprints☆14Updated 2 years ago
- Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆21Updated 4 months ago
- ☆18Updated last month
- ☆21Updated 7 months ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆38Updated 5 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆103Updated 3 weeks ago
- Implementing PaiNN in Pytorch Geometric☆12Updated 2 years ago
- ☆24Updated 2 years ago
- Deep learning for molecules quantum chemistry properties prediction☆37Updated 3 years ago
- ☆25Updated last week
- ☆42Updated 10 months ago
- The course materials for "Machine Learning in Chemistry 101"☆71Updated 4 years ago
- Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA☆41Updated last week
- Molecular Set Representation Learning☆45Updated last week
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆55Updated last year
- Robust NN MD simulator☆19Updated last year
- Official implementation of DeepDFT model☆61Updated last year
- Heterogeneous relational message passing networks (HermNet)☆15Updated 2 years ago
- Guided Diffusion Model for Molecular Inverse Design☆19Updated last year