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Machine Learning Chemistry Jobs in Indiana (NOW HIRING)

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Machine Learning Chemistry information

What is a machine learning chemistry?

A Machine Learning Chemistry job involves using artificial intelligence techniques to analyze chemical data, model molecular behaviors, and accelerate discoveries in chemistry-related fields. Professionals in this role develop and apply machine learning algorithms to predict chemical properties, optimize reactions, and assist in drug design, material science, and other applications. They typically work in pharmaceuticals, materials science, or environmental chemistry, collaborating with chemists, data scientists, and engineers to solve complex chemical problems efficiently.

What does a machine learning chemistry do?

Professionals in Machine Learning Chemistry often work on projects such as developing predictive models for chemical property analysis, optimizing molecular structures, or advancing drug discovery through data-driven methods. Daily tasks may include data preprocessing, building and training machine learning models, validating results, and interpreting outcomes in collaboration with experimental chemists. Teamwork is common, with regular interactions between chemistry researchers, data scientists, and software engineers. This structure allows for iterative feedback and ensures that computational models align with practical lab needs. Continuous learning and adaptation are also key, as both the chemistry and machine learning fields are rapidly evolving.

What are the key skills and qualifications needed to thrive in machine learning chemistry?

To thrive in a Machine Learning Chemistry role, you need a solid background in chemistry, expertise in data science and machine learning algorithms, and typically an advanced degree in chemistry, computer science, or a related field. Familiarity with programming languages like Python or R and experience working with cheminformatics tools and machine learning frameworks (such as TensorFlow or scikit-learn) are essential. Strong analytical thinking, problem-solving abilities, and effective communication skills enable professionals to bridge the gap between computational work and experimental research teams. These competencies are crucial for developing innovative solutions in chemical research and ensuring successful collaboration across interdisciplinary teams.

What are the most commonly searched types of Machine Learning Chemistry jobs in Indiana?

The most popular types of Machine Learning Chemistry jobs in Indiana are:

What are popular job titles related to Machine Learning Chemistry jobs in Indiana?

For Machine Learning Chemistry jobs in Indiana, the most frequently searched job titles are:

What job categories do people searching Machine Learning Chemistry jobs in Indiana look for?

The top searched job categories for Machine Learning Chemistry jobs in Indiana are:

Machine Learning Chemistry jobs near you
Infographic showing various Machine Learning Chemistry job openings in Indiana as of August 2026, with employment types broken down into 4% Internship, 72% Full Time, 20% Part Time, and 4% Nights. Highlights an 100% In-person job distribution.

Computational Chemistry/Toxicology Scientist

Zionsville, IN • On-site

Vish Consulting Services Inc
Recruiting and Staffing Services • 51 - 200 employees
Learn more about Vish Consulting Services Incexternal

Contractor

Re-posted 20 days ago

Job description

VCS is looking for a computational chemistry/Toxicology Scientist for one of our client

Job Title - Computational Chemistry/Toxicology Scientist

Job Location - Indianapolis, IN 46077

Contract- 12+ Months with possible extension

Shift- Day M-F 40 hrs./week

Pay- 57/Hr.

Description:
The client has an exciting and challenging opportunity in the Predictive Safety Center within Regulatory Science for a Computational Scientist Contractor with expertise in c/Bioinformatics. The individual will partner with a multidisciplinary team to design, develop, and implement machine learning models to predict safety profiles of chemicals to support the discovery, development and registration of novel crop protection products. This position is located in Indianapolis, IN, while strong candidates working remotely will be considered.
Responsibilities:

  • Develop and apply chemistry structure-based predictive models for assessing safety profiles of early-stage discovery molecules
  • Assess potential mechanisms of toxicity by assessing ligand-protein binding affinity using protein structure alignment, binding pocket evaluation, and molecular docking
  • Work collaboratively with internal and external cross-functional multidisciplinary teams, collaborators, and consultants to implement in silico models to meet business needs
  • Serve as a subject matter expert on in silico modelling for the team and other partners in R&D sub-functions
  • Present the development and application of cheminformatics/bioinformatics approaches and novel ML/DL models internally and externally including scientific conferences
  • Keep abreast of the latest scientific development in the areas of machine learning, cheminformatics, bioinformatics, and related fields and identify technologies to be applied internally
  • Analyze complex datasets using machine learning approaches and interpret results to improve data-driven decision-making processes

Qualifications:

  • Ph.D. degree in Cheminformatics, Computational Chemistry, Computational Biology, Bioinformatics, Toxicology, or a related field
  • 3+ years of experience in developing machine learning models and applying cheminformatics/bioinformatics and AI for structure-based drug design, toxicology assessment, mechanism prediction
  • Strong technical background in machine learning, deep learning, and statistical modeling with prior experience in applying these techniques to process, analyze and draw insights from complex datasets involving chemical compound structures and toxicity endpoints
  • Demonstrated programming proficiency in Python and experience in utilizing machine learning libraries
  • Demonstrated in-depth knowledge in toxicology, chemistry, chemical structure, QSAR, protein structure
  • Knowledge in omics analysis and systems biology is a plus
  • Demonstrated teamwork and project leadership skills to manage multiple projects on different timelines for stakeholders across the business
  • Excellent communication and presentation skills to different stakeholder audiences

Thank You!

Bhanendra S Singh
Vish Consulting Services(VCS)
Bhanendra @vishusa.com