cpfpengfei Goto Github PK

6.s898_neuralpde

active-learning-intro

chespin

for Hack&Roll 2020; tutor recommender website

cpfpengfei

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dining-hall-ncov-regulation-bot

An effort to reduce potential community spread during COVID-19 outbreak

dmol-book

Deep learning for molecules and materials book

doggenerator

A variational autoencoder that generates images of dogs (instead of cats)

general-science

personal collection of analysis / helper scripts

handbrew_alarm_makerthon

Basic alarm system connected to HandBrew tablet app for Makerthon 2019. Built for iOS and Android with Flutter.

helpdeskbot

A Python Telegram Bot that works as a helpdesk software.

helplah

jax-fem

Differentiable Finite Element Method with JAX

jax-fenics-adjoint

Differentiable interface to FEniCS/Firedrake for JAX using dolfin-adjoint/pyadjoint

jovian-notebooks

machine_learning_examples

A collection of machine learning examples and tutorials.

ml_system_for_photosensitizer_design

This is the code and data by Jiali Li and Pengfei Cai for the paper "Self-Improving Photosensitizer Discovery System via Bayesian Search with First-Principle Simulations"

nirii-ml-design

Prediction model used in the paper: Accelerated Design of Near-Infrared-II Molecular Fluorophores via First-Principle Understanding and Machine Learning.

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

sgtuitionsdataanalysis

sgTuitions Exploratory Data Analysis

torch-fenics

torch-fenics

uv-vis-gold-ncs

Code for: Decoding Complexity in Chemical Compositions from Optical Absorption Spectra by Machine Learning

vasp-examples

Compilation of some VASP notes, tutorials, and examples!