🤗 smolagents: a barebones library for agents. Agents write python code to call tools and orchestrate other agents.

This package supports general, orthogonal, rotation, permutation, projection, and symmetric Procrustes problems, including both the normal one-sided approach and (for orthogonal and permutation Pro…

Methods for selecting diverse (molecular) database.

A high-performance LLM inference API and Chat UI that integrates DeepSeek R1's CoT reasoning traces with Anthropic Claude models.

surrogate models for TB inhibitors

Everything you need to build state-of-the-art foundation models, end-to-end.

A beautiful, simple, clean, and responsive Jekyll theme for academics

HORTON module for I/O with different file formats

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

PyTorch Tutorial for Deep Learning Researchers

A course on aligning smol models.

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.

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

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

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

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

Jekyll website template for personal academic or research group web pages.

An Extended Periodic Table of Neutral and Charged Atomic Species

OLS-9 Cohort Resources

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

Better Data Splits for Machine Learning

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

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

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

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