shihchengli

shihchengli's Stars

• NLP-LOVE/ML-NLP

  此项目是机器学习(Machine Learning)、深度学习(Deep Learning)、NLP面试中常考到的知识点和代码实现，也是作为一个算法工程师必会的理论基础知识。

  Language:Jupyter Notebook16.1k384404.6k

• assafelovic/gpt-researcher

  LLM based autonomous agent that conducts local and web research on any topic and generates a comprehensive report with citations.

  Language:Python15.1k1293862k

• chemprop/chemprop

  Message Passing Neural Networks for Molecule Property Prediction

  Language:Python1.8k36562591

• FAIR-Chem/fairchem

  FAIR Chemistry's library of machine learning methods for chemistry

  Language:Python90228224262

• valeman/awesome-conformal-prediction

  A professionally curated list of awesome Conformal Prediction videos, tutorials, books, papers, PhD and MSc theses, articles and open-source libraries.

  40161034

• cclib/cclib

  Parsers and algorithms for computational chemistry logfiles

  Language:Python33620524169

• ASKCOS/ASKCOS

  Software package for computer aided synthesis planning

  Language:Python214142052

• joneswack/conformal-predictions-from-scratch

  Various Conformal Prediction methods implemented from scratch in pure NumPy for an educational purpose.

  Language:Jupyter Notebook1947224

• datamol-io/molfeat

  molfeat - the hub for all your molecular featurizers

  Language:Python18995420

• raman-sc/VASP

  Python program to evaluate off-resonance Raman activity using VASP code as the backend.

  Language:Python16416879

• henniggroup/VASPsol

  Solvation model for the plane wave DFT code VASP.

  Language:Fortran138196185

• ricalmang/mechaSVG

  Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.

  Language:Python710424

• biklooost/PROPhet

  PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches

  Language:C++64141626

• ReactionMechanismGenerator/ARC

  ARC - Automatic Rate Calculator

  Language:Python432416222

• pstjohn/bde

  utilities for calculating bond dissociation energies

  Language:Python33428

• xiaoruiDong/RDMC

  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.

  Language:Jupyter Notebook257181

• molmod/tamkin

  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.

  Language:Python2291715

• aspuru-guzik-group/dionysus

  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital Discovery: https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00146b

  Language:Python19912

• knu-lcbc/MolForge

  Language:Jupyter Notebook18333

• tcorodrigues/LabMate.ML

  Language:Python18328

• cgrambow/AutomaticReactionDiscovery

  Using quantum chemical computation to find important reactions without requiring human intuition.

  Language:Python174112

• doyle-lab-ucla/bandit-optimization

  Reinforcement learning prioritizes general applicability in reaction optimization

  Language:Jupyter Notebook17100

• cathedralpkg/Pilgrim

  A thermal rate constant calculator and kinetics Monte Carlo Simulator

  Language:Python13342

• coleygroup/ML4MolEng

  Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)

  Language:Jupyter Notebook1300

• chemprop/chemprop-workshop-acs-fall2023

  Notebooks and datasets for ACS Fall 2023 CATL workshop

  Language:Jupyter Notebook7100

• kspieks/reactants_products_ts_refined

  Language:Jupyter Notebook4200

• oscarwumit/ACS

  Automated Conformer Search for Multi-structural Thermo-Kinetic Calculations

  Language:Jupyter Notebook4603

• ms860309/ARMD

  Language:Python31

• colliner/pyCBH

  Language:Python2101

• aljamaha/Zeolite

  Language:Python120