Bayesian optimization in PyTorch

Markdown for the component era

System of a Dow

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

Y'all thought the dead internet theory wasn't real, but HERE IT IS

A static site generator for data apps, dashboards, reports, and more. Observable Framework combines JavaScript on the front-end for interactive graphics with any language on the back-end for data a…

Gibbs-Helmholtz Graph Neural Network

A curated list of resources about generative flow networks (GFlowNets).

Scientific Large Language Models: A Survey on Biological & Chemical Domains

The architector python package - for 3D metal complex design. C22085

A single model for all your molecular design tasks

Message Passing Neural Networks for Atomic/Bond Property Prediction

Conversion between PFDs/P&IDs and SFILES 2.0 strings

Implementation of Nougat Neural Optical Understanding for Academic Documents

⛈️ RumbleDB 1.21.0 "Hawthorn blossom" 🌳 for Apache Spark | Run queries on your large-scale, messy JSON-like data (JSON, text, CSV, Parquet, ROOT, AVRO, SVM...) | No install required (just a jar to …

A Library for Gaussian Processes in Chemistry

QLoRA: Efficient Finetuning of Quantized LLMs

Finally, a JSONPath implementation for Python that aims to be standard compliant. That's all. Enjoy!

Fine-tuning 6-Billion GPT-J (& other models) with LoRA and 8-bit compression

ML Collections is a library of Python Collections designed for ML use cases.

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/…

Provenance and tracking for Pyrfume data sources

The NETCORE algorithm performs feature elimination considering both, multicollinearity of datasets and the reduction efficiency.

a molecular descriptor calculator

A package to identify matched molecular pairs and use them to predict property changes.

Polymer Self-Consistent Field Theory (C++/CUDA version)

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

A playbook for systematically maximizing the performance of deep learning models.