infinite recursion CAODH
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tongji university
- shanghai
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08:25
(UTC +08:00)
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Generative model for protein binder design for protein and small molecule targets. Combines a pretrained flow-based generative model (built on La-Proteina) with inference-time optimization.
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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.
Multi-domain Distribution Learning for De Novo Drug Design
Mixed continous/categorical flow-matching model for de novo molecule generation.
Geometric Latent Diffusion Models for 3D Molecule Generation
Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.
Language models for drug discovery using torchrl
NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization
Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with MolGenBench
🧠「大模型」2小时完全从0训练64M的小参数LLM!Train a 64M-parameter LLM from scratch in just 2h!
This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
Everything to reproduce BindFlow's paper results
RetroDFM-R: Reasoning-Driven Retrosynthesis Prediction with Large Language Models via Reinforcement Learning
[AAAI 2025] The official repository of UniMuMo
Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)
Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.
Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis planning"
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Protein-Protein Interaction Prediction Using Multi-kernel Convolutional Neural Networks with Protein Language Model