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121–144 of 164 · Most stars

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

  • cookiecutter
  • python-packages
  • molecular-sciences
  • conda-environment

FOREST is a research agent for long-horizon science, where evidence gets lost, errors compound, and goals drift. It explores ideas, reads literature, forms hypotheses, runs real experiments, analyzes results, revises paths, and builds a full paper—all in an editable graph you can inspect, branch, redirect, with claims and figures linked to evidence

  • ai-agents
  • ai-scientist
  • automated-research
  • autoresearch

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

The Geospatial Neighborhood Analysis Package

  • spatial-analysis
  • urban-modeling
  • geodemographics
  • neighborhood-dynamics