Job Opportunities in Industry, Fellowships & Funding

D. E. Shaw Research

DESRES is currently seeking master’s- and Ph.D.-level candidates to join our interdisciplinary research team in New York City as Data Associates.  This role offers an exciting opportunity for early-career scientists to contribute to cutting-edge machine learning and computational drug discovery efforts within a highly collaborative research environment. In this role, associates will support our machine leaning team by processing and organizing scientific datasets relevant to drug discovery and development.

A degree in a relevant STEM field (such as chemistry, biochemistry, pharmacology, etc.) is required, along with hands-on experience in a Linux environment and familiarity with Python and SQL.  Ideal candidates will have experience working with large-scale scientific datasets, integrating data from diverse sources, and organizing metadata to support reproducibility, accessibility, and data provenance.  This is anticipated to be a two-year position with full benefits.

D. E. Shaw Research (DESRES), based in New York City, develops and uses advanced computational technologies to understand the behavior of biologically and pharmaceutically significant molecules at an atomic level of detail, and to design precisely targeted, highly selective drugs for the treatment of various diseases.  Among its core technologies is Anton, a proprietary special-purpose supercomputer that DESRES designed and constructed to vastly accelerate the process of molecular dynamics simulation.  DESRES uses Anton machines and high-speed commodity hardware, together with machine learning methods and other computational techniques, in both internal and collaborative drug discovery programs.

The expected annual base salary for this position is $170,000–$210,000.  Our compensation package also includes variable compensation in the form of sign-on and year-end bonuses, as well as generous benefits, including relocation and immigration assistance.  The applicable annual base salary will be determined based on multiple factors, including prior experience and educational background.  We follow a hybrid work schedule in which employees work from the office Tuesday through Thursday and may work remotely on Monday and Friday.

We are looking to add innovative contributors who share our commitment to fostering a stimulating, collaborative, and intellectually rigorous environment.  Applications are accepted on a rolling basis.

Additional information about DESRES and their research can be found at www.DEShawResearch.com.

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Topos Bio

At Topos Bio, we're pioneering drug discovery for intrinsically disordered proteins—targets that have eluded conventional approaches in neurodegeneration, oncology, and cardiometabolic disease.

We’re seeking a Computational Chemist to help generate novel molecules for a variety of targets and collaborate closely with AI researchers and experimental scientists.

What you will do

• Develop scalable workflows to generate and screen thousands of potential drug candidates
• Design and run molecular dynamics simulations, applying enhanced sampling methods to characterize protein-ligand binding and conformational dynamics
• Engineer and optimize data pipelines that handle large-scale molecular simulations and structure-based predictions
• Build and optimize cheminformatics pipelines for compound filtering, property prediction, fingerprint-based similarity search, and chemical space analysis
• Collaborate with AI researchers to incorporate simulation data into model training and inference pipelines
• Bridge scientific rigor with practical results, ensuring computational protocols are both accurate and efficient
• Communicate technical nuances to cross-functional teams, fostering a shared understanding of capabilities and limitations
• Stay up to date with the latest research and breakthroughs in computational chemistry, generative models, and molecular simulation
• Lead external scientific presentations to pharmaceutical partners; Communicate the team's computational approaches for both technical audiences and business partners

What we are looking for

• PhD in Computational Biophysics, Computational Chemistry, or a related field
• Experience with molecular modeling, simulation, and generative drug design
• Proficiency with common computational biophysics software (e.g. AMBER, GROMACS, OpenMM, PLUMED, Schrödinger, OpenEye)
• Strong background in cheminformatics: molecular fingerprints, QSAR/QSPR, property prediction, scaffold analysis, cheminformatics libraries (e.g., RDKit, OpenBabel)
• Expert coding in at least one language (Python preferred)
• Familiarity with HPC cluster or cloud computing environments, containerization, and workflow orchestration
• Strong communication skills, with the ability to present complex ideas in clear terms

Preferred

• Experience integrating machine learning techniques for molecular generation
• Background in quantum chemistry methods (DFT, ab initio) and its application to biomolecular systems
• Exposure to early-stage drug discovery programs, from target identification to lead optimization

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