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Solve puzzles. Improve your pytorch.
Targeted Molecular Generation with Latent Reinforcement Learning
The official Python library for the OpenAI API
[Cell Reports Physical Science] Open-sourced dialogue foundation model for Chemistry and molecule science
WebGL accelerated JavaScript molecular graphics library
[ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles
Microsoft Graphormer (https://arxiv.org/abs/2106.05234) rewritten in Pytorch-Geometric
Experimental design and (multi-objective) bayesian optimization.
An unofficial LaTeX template for masters thesis and PhD dissertation at Johns Hopkins University.
A library for efficient similarity search and clustering of dense vectors.
Virtual whiteboard for sketching hand-drawn like diagrams
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Generate images of molecules and their properties for use in presentations and reports
pix2tex: Using a ViT to convert images of equations into LaTeX code.
Public development project of the LAMMPS MD software package
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Welcome to the Llama Cookbook! This is your go to guide for Building with Llama: Getting started with Inference, Fine-Tuning, RAG. We also show you how to solve end to end problems using Llama mode…
Repository for AAAI 2024 paper "MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts"
Master programming by recreating your favorite technologies from scratch.
freeCodeCamp.org's open-source codebase and curriculum. Learn math, programming, and computer science for free.
Interactive data analysis and visualisation with chemical intelligence
Classical equations and diagrams in machine learning
Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily automatize and scripted.
Semiempirical Extended Tight-Binding Program Package
21 Lessons, Get Started Building with Generative AI
Free Parametrization for Small Molecules