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[NeurIPS 2025] AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation
An implementation of Delaney's ESOL method using the RDKit
LLM Reasoning Benchmark & Chain-of-Thoughts Dataset for Chemistry
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
Implementation of BounDr.E: Predicting Drug-likeness via Biomedical Knowledge Alignment and EM-like One-Class Boundary Optimization
C++/Python Library for Systematic Chemical Space Exploration
Graph-structured Indices for Scalable, Fast, Fresh and Filtered Approximate Nearest Neighbor Search
Latex code for making neural networks diagrams
Awesome list for research on CLIP (Contrastive Language-Image Pre-Training).
Modeling molecular ensembles with scalable data structures and parallel computing
an efficient distributed PyTorch framework
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and…
A microservices demo built with celery and fastapi.
A library for efficient similarity search and clustering of dense vectors.
🧮 A collection of resources to learn mathematics for machine learning
A hybrid pipeline to screen compounds with DrugCLIP and Schrodinger
Universal cheminformatics toolkit, utilities and database search tools
A simple and efficient tool to parallelize Pandas operations on all available CPUs
A curated list of awesome TikZ documentations, libraries and resources
Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver
A feeble attempt at molecular recognition (in the literal sense)