pgniewko / forward_forward_vhtsLinks
The Forward-Forward Algorithm for Drug Discovery
☆33Updated 3 years ago
Alternatives and similar repositories for forward_forward_vhts
Users that are interested in forward_forward_vhts are comparing it to the libraries listed below
Sorting:
- The gzip classification method implemented for molecule classification.☆56Updated 2 months ago
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆99Updated 2 years ago
- TLDRs for ML in Drug Discovery papers☆72Updated 2 years ago
- Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, …☆52Updated 2 years ago
- BayesOpt + LIFT☆74Updated 8 months ago
- Minimal AlphaFold☆56Updated last year
- Searching for structural similarities across billions of molecules in milliseconds☆98Updated 3 months ago
- ☆26Updated 2 years ago
- A scientific reasoning model, dataset, and reward functions for chemistry.☆152Updated 3 months ago
- The OGB-LSC is the Large Scale Competition by Open Graph Benchmark to help accelerate research into machine learning on graph structured …☆79Updated last year
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- RITA is a family of autoregressive protein models, developed by LightOn in collaboration with the OATML group at Oxford and the Debora Ma…☆99Updated 3 years ago
- A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks☆139Updated 4 years ago
- Fine-tuning Galactica and Gemma to operate on SMILES. Integrates into a molecular optimization algorithm.☆36Updated 11 months ago
- Created a RNN with LSTM cells to learn patterns from SMILES Strings, and use them to generate new molecular structures.☆18Updated 6 years ago
- Molecular Out-Of-Distribution☆39Updated 9 months ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆54Updated 10 months ago
- Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules☆58Updated 5 years ago
- Implementation of Geometric Vector Perceptron, a simple circuit for 3d rotation equivariance for learning over large biomolecules, in Pyt…☆77Updated 4 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Updated 2 years ago
- ☆21Updated 10 months ago
- Machine learning for molecules workshop 2022☆13Updated 3 years ago
- Natural language computational chemistry command line interface.☆46Updated 3 years ago
- The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)☆68Updated last month
- Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.☆18Updated 2 years ago
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆43Updated last year
- A Fast, Simplified Model for Molecular Generation with Improved Physical Quality☆25Updated 4 months ago
- This repository contains the data and scripts necessary to reproduce the results presented in the paper: **"Scalable molecular simulation…☆48Updated last year
- Language models for drug discovery using torchrl☆113Updated 4 months ago
- JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling☆81Updated 5 years ago