Skills
Machine Learning & AI
Core toolkit for molecular generation and property prediction at Merck, spanning architectures from graph neural networks to diffusion models.
PyTorch PyTorch Geometric Graph Neural Networks Transformers Recurrent Neural Networks Diffusion Models Variational Autoencoders GFlowNets Reinforcement Learning Conformer Ensemble Models Curriculum Learning Scikit-learn Optuna Uncertainty Quantification Active Learning Bayesian OptimizationDrug Discovery & Molecular Design
Applied daily to multi-parameter lead optimization across structure-based and ligand-based design programs.
Structure-Based Drug Design (SBDD) Ligand-Based Drug Design (LBDD) De Novo Generation Lead Optimization Multi-Parameter Optimization (MPO) ADMET Prediction Synthesizability Screening ECFP Fingerprints Virtual Screening Ligand Docking Agentic Workflows RDKit Chemprop Schrödinger Suite AutoDock VinaComputational Chemistry & Physics
Foundation from Ph.D. research in polymer simulations, membrane mechanics, and free-energy calculations.
GROMACS PLUMED Enhanced Sampling MD Well-Tempered Metadynamics Hamiltonian Replica Exchange Free-Energy Calculations ORCA (DFT) MDAnalysis Markov State Modeling Continuum Mechanics Differential GeometryProgramming & Computing
Languages used across production ML systems, HPC simulation codes, and data analysis pipelines.
Python C++ CUDA SQL Bash FORTRAN LaTeX OpenMPDevOps & Infrastructure
Tools for managing reproducible workflows on HPC clusters and cloud environments.
Git / GitHub Actions Docker HPC / Slurm Ansible PBS CI/CD