PeptoneLtd / nerfaxLinks
An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.
☆17Updated last year
Alternatives and similar repositories for nerfax
Users that are interested in nerfax are comparing it to the libraries listed below
Sorting:
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 3 years ago
- 🔗 PyTorch implementation of the Parallelized Natural Extension Reference Frame algorithm☆19Updated 6 years ago
- Neurally-derived Potts models for protein design, inspired by dTERMen☆14Updated 3 years ago
- Massively-Parallel Natural Extension of Reference Frame☆32Updated 2 years ago
- ☆36Updated 6 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆55Updated 4 months ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Updated 2 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆15Updated 3 weeks ago
- SE(3)-equivariant point cloud networks for virtual screening☆21Updated 2 years ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆23Updated 3 months ago
- Molecular mechanics systems and simulation data☆17Updated last year
- Reinforcement learning environments for drug discovery☆18Updated last year
- Benchmark for Biophysical Sequence Optimization Algorithms☆20Updated 3 months ago
- Minimal AlphaFold☆53Updated last year
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Updated 10 months ago
- Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions☆24Updated 2 years ago
- A pipeline to do virtual screening☆10Updated last year
- GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.☆40Updated 2 years ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 7 years ago
- Bayesian Optimization with Pretrained Protein Sequence Models☆56Updated last year
- JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling☆80Updated 5 years ago
- Normal Mode Analysis for Macromolecules☆17Updated 8 years ago
- JAX translation of boltz☆19Updated 3 weeks ago
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆11Updated 2 years ago
- This repo contains the collection of codes to find designer interfacial mutations☆17Updated last year
- Repository for Fast Non-autoregressive Inverse Folding with Discrete Diffusion☆17Updated last year
- Use AlphaFold by Deep Mind in Batch Mode + Multiprocessing☆23Updated 4 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago