An open access book on scientific visualization using python and matplotlib

MolPIF: A Parameter Interpolation Flow Model for Molecule Generation

Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with MolGenBench

llm agent for drug discovery

A python module to repair invalid JSON from LLMs

A collection of AWESOME things about LLM-Centric-Molecular-Discovery.

Training and prediction scripts for Chemprop models trained on ADMET datasets

NMT based SMILES to IUPAC Translator

A Chemistry Toolkit that turns your AI assistant into a Chemistry coscientist..

[JCIM'25] AccFG: Functional Group Extraction and Molecular Structure Comparison

Implementation of NeurIPS24 paper "FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling"

Official repository for MolCRAFT series

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Hackable and optimized Transformers building blocks, supporting a composable construction.

Performer simple implementation using pytorch

Implementation of the sparse attention pattern proposed by the Deepseek team in their "Native Sparse Attention" paper

Bringing BERT into modernity via both architecture changes and scaling

Official implementation of All Atom Diffusion Transformers (ICML 2025)

Paper2Code: Automating Code Generation from Scientific Papers in Machine Learning

[ICLR 2025 Oral] Block Diffusion: Interpolating Between Autoregressive and Diffusion Language Models

《大模型白盒子构建指南》：一个全手搓的Tiny-Universe

Implementation of Self-conditioned Embedding Diffusion for Text Generation

This repository maintains a collection of important papers on conditional image synthesis with diffusion models (Survey Paper published in TMLR2025)

collection of diffusion model papers categorized by their subareas

A collection of resources and papers on Diffusion Models

A curated list for awesome discrete diffusion models resources.

This is the official code release for Bayesian Flow Networks.