MachineLearningLifeScience / poliLinks
A library of discrete objectives
☆23Updated 2 months ago
Alternatives and similar repositories for poli
Users that are interested in poli are comparing it to the libraries listed below
Sorting:
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆72Updated last year
- Batched Energy-Entropy acquisition for Bayesian Optimization (NeurIPS 2024)☆10Updated 11 months ago
- Implementation of methods to sample from Boltzmann distributions☆20Updated 2 years ago
- Code for "Biological Sequence Design with GFlowNets", 2022☆76Updated 2 years ago
- ☆34Updated 8 months ago
- Boltzmann Generators and Normalizing Flows in PyTorch☆184Updated last year
- Official repository for discrete Walk-Jump Sampling (dWJS)☆59Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆92Updated last year
- PyTorch implementation for our paper "Proximal Exploration for Model-guided Protein Sequence Design"☆37Updated 2 years ago
- ☆32Updated 3 years ago
- This is the official code repository for the paper FLOP: Tasks for Fitness Landscapes Of Protein wildtypes by Groth et al.☆22Updated 2 years ago
- A repo for transferable sampling of molecular systems☆35Updated 2 weeks ago
- Official repository for the paper "Improving black-box optimization in VAE latent space using decoder uncertainty" (Pascal Notin, José Mi…☆30Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆103Updated 10 months ago
- ☆226Updated last year
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Updated last year
- Official repository for discrete Walk-Jump Sampling (dWJS)☆55Updated 2 years ago
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Updated 2 years ago
- Denoising diffusion probabilistic models for replica exchange☆25Updated 3 years ago
- Send data to and from pymol from a remote server (e.g. a cluster running deep learning workflows)☆34Updated 10 months ago
- This repository implements Gibbs sampling with Graph-based Smoothing☆40Updated last year
- Benchmark for Biophysical Sequence Optimization Algorithms☆20Updated 7 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆173Updated last week
- ☆27Updated last year
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Updated 6 months ago
- [NeurIPS 2025 spotlight] Efficient factorized variant of the IPA module.☆40Updated last month
- ☆59Updated 3 years ago
- ☆34Updated 3 years ago
- A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks☆139Updated 3 years ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆53Updated 2 weeks ago