leojklarner / Q-SAVI
Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions
☆23Updated last year
Related projects ⓘ
Alternatives and complementary repositories for Q-SAVI
- Shows some of the ways molecule generation and optimization can go wrong☆15Updated last year
- Learning with uncertainty for biological discovery and design☆33Updated last year
- Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design☆34Updated 4 months ago
- Guided Conditional Wasserstein GAN for De Novo Protein Design☆37Updated 3 years ago
- GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.☆36Updated last year
- ☆29Updated 4 months ago
- NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.☆31Updated 6 months ago
- Lbster: Language models for Biological Sequence Transformation and Evolutionary Representation☆35Updated this week
- dMaSIF implementation for google colab☆29Updated last year
- An unofficial re-implementation of AntiBERTy, an antibody-specific protein language model, in PyTorch.☆22Updated 8 months ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 6 years ago
- Enzyme datasets used to benchmark enzyme-substrate promiscuity models☆29Updated 3 years ago
- ☆18Updated 3 years ago
- Implementation of Protein Invariant Point Packer (PIPPack)☆30Updated 5 months ago
- Massively-Parallel Natural Extension of Reference Frame☆30Updated last year
- Molecular Out-Of-Distribution☆35Updated 9 months ago
- Code for ICML 2023 paper "Reprogramming Pretrained Language Models for Antibody Sequence Infilling"☆22Updated last year
- ☆15Updated 5 months ago
- Spatiotemporal identification of druggable binding sites using deep learning☆20Updated 3 years ago
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆51Updated 6 months ago
- This repository implements Gibbs sampling with Graph-based Smoothing☆36Updated 5 months ago
- PyTorch implementation for our paper "Proximal Exploration for Model-guided Protein Sequence Design"☆36Updated last year
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆25Updated 8 months ago
- From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction☆16Updated last month
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆24Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated last year
- This is the official code repository for the paper FLOP: Tasks for Fitness Landscapes Of Protein wildtypes by Groth et al.☆21Updated last year
- Differentiable Pairing using Alignment-based Language Models☆17Updated 10 months ago
- Deploying synthetic coevolution and machine learning to engineer protein-protein interactions☆15Updated last year