ABU SAMEER·Mar 11The 20% Gap: How AI Benchmarks in Drug Discovery Are Systematically Overstated — And How to Fix It.An empirical audit of Tox21 MoleculeNet baselines reveals a critical evaluation flaw that affects nearly every published model comparison.
ABU SAMEER·Mar 11Teaching a 7B LLM to Speak Chemistry: How I Built an RDKit-Guided Topological State Machine for…Why every language model fails at molecules — and how constrained decoding + RDKit-in-the-loop fixes it completely.
yasmine karray·Feb 11, 2024Graph-Level Classification Models in DeepChemGraph-level classification is a machine learning task that aims to predict the properties or labels of a whole graph based on its structure…
RIYA SINGH·Sep 3, 2023Google Summer of Code 2023Final Submission of MXMNet Model Implementation for DeepChemA response icon1
Aryan Amit Barsainyan·Sep 11, 2022Google Summer of Code 2022Final Submission of D-MPNN Model Implementation for DeepChemA response icon1
