FanwangM

padelpy

A Python wrapper for PaDEL-Descriptor software

algo_demo

awesome-quantum-software

Curated list of open-source quantum software projects.

BayesianOptimization

A Python implementation of global optimization with gaussian processes.

FanwangM

README.md profile

iodata

HORTON module for I/O with different file formats

lm-hackers

Hackers' Guide to Language Models

procrustes

This package supports general, orthogonal, rotation, permutation, projection, and symmetric Procrustes problems, including both the normal one-sided approach and (for orthogonal and permutation Procrustes) two-sided approaches, where both the rows and columns are transformed.

B3clf

Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.

procrustes

Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

FanwangM/procrustes

This package supports general, orthogonal, rotation, permutation, projection, and symmetric Procrustes problems, including both the normal one-sided approach and (for orthogonal and permutation Procrustes) two-sided approaches, where both the rows and columns are transformed.

FanwangM/FanwangM

README.md profile

FanwangM/iodata

HORTON module for I/O with different file formats

FanwangM/DeePred-BBB

DeePred-BBB is a deep Neural network-based model for prediction of blood brain barrier permeability of compounds using Simplified Molecular Input Line Entry System (SMILES) notation of Compounds.

FanwangM/accelerate

🚀 A simple way to train and use PyTorch models with multi-GPU, TPU, mixed-precision

FanwangM/astartes

Better Data Splits for Machine Learning

FanwangM/AtomDB

An Extended Periodic Table of Neutral and Charged Atomic Species

FanwangM/BFit

Fit a convex sum of positive basis functions to any probability distribution

FanwangM/Book-Mathematical-Foundation-of-Reinforcement-Learning

This is the homepage of a new book entitled "Mathematical Foundations of Reinforcement Learning."

FanwangM/cuGBasis

High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

FanwangM/eat_pytorch_in_20_days

Pytorch🍊🍉 is delicious, just eat it! 😋😋

FanwangM/gbasis

Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

FanwangM/gridtesting

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

FanwangM/jax

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

FanwangM/langchain-academy

FanwangM/LLM_organic_synthesis

FanwangM/ols-9

OLS-9 Cohort Resources

FanwangM/omegaconf

Flexible Python configuration system. The last one you will ever need.

FanwangM/ord-data

Official data repository for the Open Reaction Database

FanwangM/ord-schema

Schema for the Open Reaction Database

FanwangM/PyCI

A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

FanwangM/pytorch-deep-learning

Materials for the Learn PyTorch for Deep Learning: Zero to Mastery course.

FanwangM/pytorch-tutorial

PyTorch Tutorial for Deep Learning Researchers

FanwangM/Selector

Methods for selecting diverse (molecular) database.

FanwangM/simulator-aspire-poc

FanwangM/smol-course

A course on aligning smol models.

FanwangM/solver_checking

FanwangM/sparrow

FanwangM/tauri

Build smaller, faster, and more secure desktop applications with a web frontend.

FanwangM/test