Leela S. Dodda's repositories
LigParGen_2.3
LigParGen python package version 2.3 (beta)
mldl-md-dynamics
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
virtual-lab
A virtual lab of LLM agents for science research
amazon-sagemaker-examples
Example 📓 Jupyter notebooks that demonstrate how to build, train, and deploy machine learning models using 🧠 Amazon SageMaker.
analog-series
Scripts for breaking down a collection of molecules into analog series, getting R group tables and performing virtual screening. Off-memory and parallel computing approaches are implemented.
BayeshERG
BayeshERG Official Repository
Building-Systems-with-the-ChatGPT-API
Building Systems with the ChatGPT API
chatgpt-prompt-engineering
Jupyter code notebooks of "ChatGPT Prompt Engineering for Developers" by DeepLearning.AI and OpenAI.
DeepBioisostere
Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
Few-Shot-Learning-for-Low-Data-Drug-Discovery
Few-shot machine learning for low-data drug discovery.
LangChain-for-LLM-Application-Development
Apply LLMs to your data, build personal assistants, and expand your use of LLMs with agents, chains, and memories.
langgraph
Build resilient language agents as graphs.
moleculekit
MoleculeKit: Your favorite molecule manipulation kit
Multi-AI-Agent-Systems-with-crewAI
Automate complex business workflows with our Multi-AI-Agent Systems using crewAI. This framework leverages autonomous, role-specific AI agents to collaboratively perform multi-step tasks, enhancing efficiency and accuracy across various domains. Ideal for applications in resume tailoring, website design, research, customer support, and more.
Physics-aware-Multiplex-GNN
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
Prompt-Engineering-Guide
🐙 Guides, papers, lecture, notebooks and resources for prompt engineering
research-agents-3.0
Autogen + GPTs - build a swarm AI researchers
s4-for-de-novo-drug-design
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
scikit-bio
scikit-bio is an open-source, BSD-licensed, Python package providing data structures, algorithms, and educational resources for bioinformatics.