Data scientist · Santa Monica, CA

River Samet

Computational chemist turned data scientist. For five years I've built machine learning models and automation pipelines for scientific data — training classifiers on experimental results, running thousands of simulations on HPC clusters, and turning datasets with tens of thousands of entries into conclusions a research group can act on. Looking for a full-time data science or analytics role.

River Samet

About

Chemistry taught me
to distrust a clean result.

I finished my M.S. in chemistry at UCLA in 2026 with a computational emphasis, which in practice meant I spent far more time writing Python than holding a pipette. My research sat at the intersection of machine learning, statistical modeling, and quantum mechanical simulation — predicting how a dozen different organic and biological reactions behave, and building the infrastructure to test those predictions at scale.

What I actually learned there transfers cleanly. Experimental data is noisy, expensive, and often too small for the model you'd like to use. Getting a defensible answer out of it means being honest about what the model can support: checking whether a random forest is memorizing the training set instead of learning from it, watching whether feature importances hold up when you change the architecture, and resisting the urge to explain a correlation you can't justify. A test metric that looks too good is usually the beginning of the investigation, not the end of it.

The engineering side came from necessity. Running thousands of simulation jobs on a shared HPC cluster is not something you do by hand, so I built more than twenty Python and Bash pipelines to handle submission, monitoring, and analysis — work that eventually became QTRAP, a published workflow with an agentic layer on top.

I'm now looking for data science and analytics work where the questions are genuinely open. Based in Santa Monica; happy to talk about anything from feature engineering to why your R² is lying to you.

Languages

  • Python
  • SQL
  • Bash / Linux
  • Mathematica

Machine learning

  • scikit-learn
  • TensorFlow
  • Random forests
  • Neural nets (MLP, CNN)
  • Cross-validation
  • Hyperparameter tuning

Data & analysis

  • pandas
  • NumPy
  • PostgreSQL
  • Tableau
  • matplotlib / seaborn
  • SQLAlchemy

Scientific computing

  • HPC (SGE clusters)
  • Amber / AmberTools
  • Gaussian / ORCA
  • MDTraj / pytraj
  • RDKit
  • PyMOL / Chimera

Projects

Selected work

Five projects spanning simulation infrastructure, supervised learning on experimental data, deep learning for images, and SQL-to-dashboard analytics. Code and full write-ups are on GitHub.

QTRAP — automated QM/MM dynamics workflow

2026 · Research tool

Quantum mechanics/molecular mechanics Trajectory Running, Analysis, and Preprocessing: a workflow that automates quasiclassical QM/MM dynamics simulations end to end. It has two parts — a ten-step preprocessing and execution pipeline that turns a raw molecular dynamics trajectory into completed QM/MM runs on an HPC cluster, and an agentic layer that lets an AI agent run the whole procedure interactively or independently with minimal user input.

  • As far as I could find, no automated workflow for quasiclassical QM/MM dynamics had been published before this one.
  • Handles the full path from a NetCDF trajectory to per-residue RMSD, reaction-coordinate tracking, and partial decomposition analysis.
  • Ships with source code, worked examples, documentation, and scaffolding so the workflow is reproducible by someone who didn't write it.
  • Designed for femtosecond-scale dynamics in ligand–receptor systems, where the underlying method is powerful but rarely used because the setup cost is so high.

Skills applied

  • Python
  • Bash
  • HPC / SGE scheduling
  • pipeline design
  • Amber / AmberTools
  • Gaussian
  • MDTraj
  • pytraj
  • agentic workflows
  • technical documentation

Electrocatalyst performance prediction

2026

Models electrocatalytic activity for the hydrogen evolution reaction on 545 experimental samples with 13 features, collected by a UCLA chemistry group. Random forests classify catalysts as good or bad; multilayer perceptrons predict overpotential directly. The comparison is the point — two model families, the same data, with cross-validation, hyperparameter tuning, and permutation feature importance used to interrogate both.

  • Random forest reached a test F1 of 0.76 after tuning, up from a baseline that scored a perfect 1.00 on training data and 0.69 on validation — textbook overfitting.
  • Plotting a representative decision tree showed why: leaves were splitting on a handful of points. That diagnosis drove the depth and leaf-size tuning.
  • MLP regression reached a test RMSE of 0.11, with errors consistent across train, validation, and test.
  • Co, Ni, Se, V, and reaction time were the most influential features — but the ranking shifted with architecture and scaling, so it's model-dependent rather than a universal chemical truth.

Skills applied

  • scikit-learn
  • random forests
  • MLPs
  • 5-fold CV
  • hyperparameter tuning
  • permutation importance
  • overfitting diagnosis
  • pandas

Traffic sign classification with CNNs

2026

Four convolutional architectures compared on 6,164 Chinese traffic sign images across 58 classes from Kaggle: a baseline CNN, the same model with augmented training data, and two MobileNetV2 transfer-learning variants with and without trainable base layers. The best model was then shipped as a command-line predictor with a Bash wrapper that returns a labelled image and a confidence level.

  • Both MobileNetV2 variants hit 98% test accuracy; the baseline CNN reached 96%.
  • Data augmentation dropped accuracy to 68% — the baseline was barely overfitting, so augmentation mostly added noise to an already clean signal. A useful reminder that standard fixes need a problem to fix.
  • Confusion matrices showed near-perfect diagonals, meaning errors were spread thinly across classes rather than concentrated in a few confusable signs.
  • Stratified splits preserved the class imbalance, since some sign types are much more common than others.

Skills applied

  • TensorFlow
  • CNNs
  • transfer learning
  • data augmentation
  • early stopping
  • stratified splits
  • confusion matrices
  • CLI tooling

120 years of Olympic Games

2026

A full pipeline from raw Kaggle data to published dashboards: 271,116 athlete-event records from 1896 to 2016 loaded into a Neon PostgreSQL database with Python and SQLAlchemy, queried to build purpose-made tables, then visualized in interactive Tableau Public dashboards with written analysis attached to each view.

  • Four framing questions drove the queries: how the Games expanded, how gender distribution shifted, how national medal counts compare, and how the first five Games differ from the most recent five.
  • Queries range from grouped aggregates to window functions, CTEs, subqueries, and CASE statements — cumulative national medal totals didn't exist in the source data and had to be constructed.
  • Dashboards use filters, calculated fields, parameters, and navigation buttons so a reader can move between the four questions without leaving the workbook.

Skills applied

  • SQL
  • PostgreSQL
  • window functions
  • CTEs
  • SQLAlchemy
  • Tableau
  • dashboard design
  • cloud databases

Cardiovascular risk factor visualization

2025

Exploratory analysis of patient medical data looking for relationships between physiological and behavioral features and the presence of cardiovascular disease. Covers feature engineering, outlier removal, reshaping with pandas, and two complementary views: a categorical plot of risk levels and a correlation heatmap.

  • After removing implausible records, no single feature correlated strongly with disease presence — the strongest sat between 0.17 and 0.33.
  • Systolic blood pressure, cholesterol, age, and weight led that ranking; smoking, alcohol use, and activity level showed little to none.
  • The two views disagreed, and the write-up works out why: the categorical plot excludes continuous variables and was built before outlier removal.
  • Correlation this weak doesn't support causal claims about a condition with this many interacting causes, and the analysis says so instead of overreaching.

Skills applied

  • pandas
  • seaborn
  • feature engineering
  • data cleaning
  • outlier handling
  • correlation analysis
  • matplotlib

Experience

Where I've worked

Oct 2024 — Present

Graduate Student Researcher

Houk and Gutierrez Groups · UCLA

Built 20+ Python and Bash pipelines to automate large-scale computational workflows, and applied machine learning, statistical modeling, and quantum mechanical calculations to predict mechanisms for 10+ organic, organometallic, and biological reactions. Processed simulation datasets of thousands of entries into quantitative conclusions, and presented weekly to interdisciplinary teams. Also taught as a TA across five chemistry courses.

Jun 2023 — Sep 2024

Computational Chemistry Research Intern

Aue Group · UC Santa Barbara

Developed Linux command-line workflows to analyze multi-outcome reaction systems with five or more competing pathways, requiring careful interpretation and classification. Managed high-throughput execution and analysis of thousands of simulation jobs via automated Bash scripting, and identified five novel organic reaction pathways through data-driven analysis.

May 2022 — Oct 2022

Laboratory Research Intern

Reaction35, LLC · Goleta, CA

Analyzed salt solubility and ion chromatography data to identify trends and evaluate experimental outcomes, presenting results weekly to both technical and executive stakeholders to support process development decisions.

Oct 2021 — Jun 2022

Laboratory Research Intern

McFarland Group · UC Santa Barbara

Built analytical methods in Excel and Mathematica to extract quantitative kinetic insights from datasets exceeding 10,000 entries on molten metal-catalyzed methane pyrolysis, and presented findings to interdisciplinary faculty, staff, and students.

Education

Graduated 2026

M.S. Chemistry, computational emphasis

University of California, Los Angeles

3.89 GPA. Coursework and research centered on machine learning, statistical modeling, and quantum mechanical simulation of reaction mechanisms.

Graduated 2023

B.S. Chemistry

University of California, Santa Barbara

3.96 GPA.

Contact

Let's talk.

Open to full-time data science and analytics roles, in Los Angeles or remote. If you're hiring — or you just want to argue about feature importance — email is the fastest way to reach me.

riversamet@gmail.com

Download resume (PDF)

Goes straight to my inbox. I reply within a couple of days.