-
IOCB Prague / Charles University
- Prague
- https://prankweb.cz
- @rdkbio
- in/radoslavkrivak
- https://scholar.google.cz/citations?user=mq86xg0AAAAJ
- @rdkbio.bsky.social
Starred repositories
A Python client for the ClassyFire API for chemical compound classification.
This repository is the official code source of PPFlow: Target-Aware Peptide Design with Torsional Flow Matching (ICML2024)
A PyTorch library for implementing flow matching algorithms, featuring continuous and discrete flow matching implementations. It includes practical examples for both text and image modalities.
Treeffuser is an easy-to-use package for probabilistic prediction and probabilistic regression on tabular data with tree-based diffusion models.
High-performance operations for neural network potentials
KosinskiLab / alphafold3x
Forked from jkosinski/alphafold3Explicit crosslinks in AlphaFold 3
PREVENT: PRotein Engineering by Variational frEe eNergy approximaTion
A 15TB Collection of Physics Simulation Datasets
PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
Fusion of protein sequence and structural information, using denoising pre-training network for zero-shot protein engineering (eLife 2024).
Code for ProSST: A Pre-trained Protein Sequence and Structure Transformer with Disentangled Attention.
SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction
Automated Adaptive Absolute alchemical Free Energy calculator
Send data to and from pymol from a remote server (e.g. a cluster running deep learning workflows)
CoralRing is an ultra-low-latency, lock-free, garbage-free, batching and concurrent circular queue (ring) in off-heap shared memory for inter-process communication (IPC) in Java across different JV…
P2DFlow: A Protein Ensemble Generative Model with SE(3) Flow Matching
Repository of Quantum Datasets Publicly Available
Discovering Interpretable Features in Protein Language Models via Sparse Autoencoders
Mixed continous/categorical flow-matching model for de novo molecule generation.