Computer

Web-based applications for Machine Learning, Physical Chemistry, and Chemistry Practicals.


Below find links to various web-apps for chemistry written in Javascript.

For comments/feedback/corrections o any of these apps, please raise an issue on this github repository.
Neural-network and AI/ML-based Apps
Use a fine-tuned LLM to classify a molecule's IC50 value based only on its SMILES string.
Read in a dataset of molecules and target properties and build your own neural network to predict the target based only on SMILES strings.
Read in a dataset of molecules and target properties and build your own random forest model to predict the target based only on SMILES strings.
Build your own neural network to fit an ab initio potential energy curve.
Build a more advanced neural network with more options to fit an ab initio potential energy curve for a dihedral angle.
Use a Neural Network to see if the object in your image is a beaker!
Use a Neural Network to see if your pet has a face!
Drug-Design-related Apps
Read in a dataset of molecules and target properties and build your own neural network to predict the target based only on SMILES strings.
Read in a dataset of molecules and target properties and build your own random forest model to predict the target based only on SMILES strings.
Calculation of various ADME properties for a selection of molecules. The user may also draw a molecule for analysis.
Create libraries of novel compounds by substitution starting from a CSV file of SMILES strings.
Create libraries of novel compounds by substitution starting from a CSV file of SMILES strings; also fetches IUPAC names from Pubchem.
Load a CSV files with SMILES and other property data for a set of molecules. You can then choose a molecule based on the values of the properties and draw a picture of the molecule.
Load a CSV files with any sets of data. Choose any two series to plot and find the best-fit line.
Physical Chemistry Apps
Interactive quantum system energy transition calculator: ΔE, λ and ν for 1-D Particle in a Box, Vibrations (Harmonic Oscillator) and Molecular Rotations.
Interactive thermodynamics property calculator: ΔU,, q, w, ΔH, and ΔS for isobaric, isochoric, adiabatic and isothermal processes.
Interactive one-dimensional particle-in-a-box energy level, transition and wavefunction calculator.
Interactive energy level diagram and spectrum for studying rovibrational energy level transitions for diatomic molecules.
Calculation and visualization of the contact angle for various liquids on various surfaces. Estimates wettability of the surface by the liquid.
Upload or generate a basis set for 1 or 2 electron atoms and perform a stochastic optimization to find the lowest energy.
Chemistry Practical Apps
Perform all analysis for the Part 2 Benzoic Acid/Caffeine practical.
Simple linear regression tool with R2 and plot.

This is the work of Dr. Mauricio Cafiero and may be used widely though atribution is appreciated.