Data Scientist Cheminformatics and Computational
About the role
with paragraphs. Responsibilities: There's a "Job Responsibilities" list: bullet points: Apply generative models to propose chemical matter for targets of interest. Develop novel methods in coordination with senior scientists. Develop QSAR/QSPR models from public and internal data. Document work thoroughly Produce output for scientific publications and contribute to said publications Present results at multidisciplinary project meetings as well as external meetings Other Duties: Attend collaborator meetings and team working group meetings. Prioritize and manage multiple projects in a timely and resource-effective manner. Stay up to date with relevant literature, gather information systematically, and confer with the supervisor regarding new procedures. We need to extract each bullet asAbout the role
At UT MD Anderson we seek a talented, energetic, and collaborative AI-driven Computational Chemist to conduct both routine and novel analyses as part of our flagship platform A3D3a: Adaptive, AI-augmented, Drug Discovery and Development. With experience in molecular generation, foundation models, and QSAR/QSPR modeling, the AI Computational Chemist will contribute to the discovery of novel cancer therapeutics as part of A3D3a. Led by Prof. Bissan Al-Lazikani, Director of Therapeutics Data Science, the intelligent and ever-learning A3D3a platform is part of MD Anderson's Therapeutics Data Science initiative and part of our ambitious Institute for Data Science in Oncology. A3D3a will accelerate the discovery and impact of novel therapies for cancer by enabling novel opportunities for optimized therapies for patients with a focus on rare and hard-to-treat cancers through the development of novel machine learning and AI technologies. Central to this vision, the AI Computational Chemist will leverage state-of-the-art generative and foundation models and, collaboratively with senior scientists, develop innovative data science approaches to propose chemical matter, propose drug-target interactions of on- and off-target effects, and rationalize toxicity patterns. While physics- or docking-based approaches may complement work in this position, proficiency in AI/ML based computational chemistry and cheminformatics is a must.
That covers about.Responsibilities
- Apply generative models to propose chemical matter for targets of interest.
- Develop novel methods in coordination with senior scientists.
- Develop QSAR/QSPR models from public and internal data.
- Document work thoroughly.
- Produce output for scientific publications and contribute to said publications.
- Present results at multidisciplinary project meetings as well as external meetings.
- Attend collaborator meetings and team working group meetings.
- Prioritize and manage multiple projects in a timely and resource-effective manner.
- Stay up to date with relevant literature, gather information systematically, and confer with the supervisor regarding new procedures.
Requirements
The ideal candidate should have at least a MSc in Chemistry, Biochemistry, Computer Science, or a related field. Expertise and comfortability with large data and a willingness to learn new approaches is critical to this role.
But we also have Education and Experience sections. Could combine into Requirements or Qualifications. Let's decide: Requirements could be education+experience. Qualifications could be skills. But we have both sections available. We need to avoid duplication. Let's assign:Requirements
- Education: Required: Bachelor's Degree in Biomedical Engineering, Electrical Engineering, Computer Engineering, Physics, Applied Mathematics, Science, Engineering, Computer Science, Statistics, Computational Biology, or related field. Preferred: Master's Degree in Science, Engineering or related field. PhD in Science, Engineering or related field.
- Experience: Required: Three years scientific software or industry development/analysis experience. With Master's degree, one year experience. With PhD, no experience required. Preferred: Computational Chemist background.
or
- . Use
- for list of duties/requirements/benefits. For requirements we can list.
Qualifications
Ideal candidate will have Cheminformatics and Computational experience with an advanced degree for 2+ years plus:
- Expertise in scientific computing using Python in a Unix environment, comprising of GPU computing
- Proficient with generative AI for molecular generation
- Proficient in PyTorch, rdkit, and other machine/deep learning utilities for cheminformatics
- Familiar programmatically accessing public databases such as ChEMBL
- Experience with molecular visualization tools (i.e., PyMol, VMD)
- Familiar with basic statistical testing
then list. Now Skills: Might overlap with Qualifications. But we already used Qualifications for technical skills. Could we have Skills separate? The instruction says prefer a few substantive sections over many thin ones. We already have About, Responsibilities, Requirements, Qualifications. That's four sections. Benefits, Pay, Schedule could be added if we have content. We have Benefits content. Pay content. Schedule content (Work Week: Days). Let's add those. Benefits: We'll list bullet points.
Benefits
- Employer-paid medical coverage starting day one for employees working 30+ hours/week
- Optional group dental, vision, life, AD&D, and disability insurance
- Accruals for PTO and Extended Illness Bank, plus paid holidays
- Wellness, childcare, and other leave options
- Tuition Assistance Program after six months of service
- Access to extensive wellness, fitness, and employee resource groups
- Defined-benefit pension through the Teachers Retirement System
- Voluntary retirement plans
- Employer-paid life and reduced salary protection programs
Pay
- Minimum Salary: USD 106,500
- Midpoint Salary: USD 133,000
- Maximum Salary: USD 159,500
Schedule
Full-time position; work week: days (Monday–Friday). Hybrid onsite/remote arrangement.
But we need to avoid inventing. The posting says "Work Week: Days". Not specifying which days. Could just put "Work Week: Days". Hybrid Onsite/Remote is location not schedule. Might be better to put schedule as "Work Week: Days". And mention Hybrid Onsite/Remote maybe as location but we don't have location section. Could include in About the role? Might be okay to add a sentence about hybrid. But we should not invent details. The posting includes "Work Location: Hybrid Onsite/Remote". That's location. We could add a line in About the role or maybe a separate section? There's no location section in allowed headings. Could incorporate into About the role as extra sentence. Let's add to About the role: mention hybrid work location. We'll adjust About the role paragraph to include: "This is a hybrid onsite/remote position." Now Schedule: just "Work Week: Days". Could be a. Let's produce final HTML