We are D. E. Shaw Research.

Individuals sought to collaborate with our teams of machine learning (ML) researchers and engineers to coordinate the day-to-day execution of ML projects, in addition to managing relationships with vendors and other third parties. Some areas of focus for current projects include developing generative models to help identify novel molecules for drug discovery targets, predict PK and ADME properties of small molecules, develop more accurate approaches for molecular simulations, and advance 3D structure prediction, in addition to developing and applying large language models (LLMs) to problems in molecular science and drug discovery. This hire will also help manage the acquisition of scientific datasets for our ML projects. Ideal candidates will have a background in computer science, ML, and/or related fields; experience coordinating complex technical projects and/or interdisciplinary teams; excellent communication skills; and demonstrated leadership ability. Hands-on experience using agentic coding tools is a plus.

The expected annual base salary for this position is $230,000–$600,000. Our compensation package also includes variable compensation in the form of sign-on and year-end bonuses, and generous benefits, including relocation and immigration assistance. The applicable annual base salary paid to a successful applicant will be determined based on multiple factors including the nature and extent of prior experience and educational background. We follow a hybrid work schedule, in which employees work from the office on Tuesday through Thursday, and have the option of working from home on Monday and Friday.

Successful hires will work on developing and applying large language models (LLMs) to problems in molecular science and drug discovery. Responsibilities include:

• Scaling and optimizing large model training and inference workflows on cutting-edge DESRES infrastructure
• Pre-training, including designing data pipelines and distributed/parallel training
• Post-training techniques, such as reinforcement learning, contrastive learning, and instruction tuning
• Multimodal learning and integrating non-text modalities (for example, molecular graphs, 3D structures, and time series)

Ideal candidates will have deep expertise in large-scale machine learning systems, LLM architecture and training, and/or multimodal learning, as well as strong Python programming skills. While the application domains include areas such as drug discovery and biomolecular simulation, specific experience in any of these areas is less critical than intellectual curiosity, versatility, and a track record of achievement and innovation in the field of machine learning.

The expected annual base salary for this position is $450,000–$1,000,000. Our compensation package also includes variable compensation in the form of sign-on and year-end bonuses, and generous benefits, including relocation and immigration assistance. The applicable annual base salary paid to a successful applicant will be determined based on multiple factors including the nature and extent of prior experience and educational background. We follow a hybrid work schedule, in which employees work from the office on Tuesday through Thursday, and have the option of working from home on Monday and Friday.

Successful hires will expand the group's efforts applying machine learning to drug discovery, biomolecular simulation, and biophysics. Areas of focus include generative models to help identify novel molecules for drug discovery targets, predict PK and ADME properties of small molecules, develop more accurate approaches for molecular simulations, and understand disease mechanisms. Ideal candidates will have strong Python programming skills. Relevant areas of experience might include deep learning techniques, systems software, high performance computation, numerical algorithms, data science, cheminformatics, medicinal chemistry, structural biology, molecular physics, and/or quantum chemistry, but specific knowledge of any of these areas is less critical than intellectual curiosity, versatility, and a track record of achievement and innovation in the field of machine learning.

The expected annual base salary for this position is $350,000–$900,000. Our compensation package also includes variable compensation in the form of sign-on and year-end bonuses, and generous benefits, including relocation and immigration assistance. The applicable annual base salary paid to a successful applicant will be determined based on multiple factors including the nature and extent of prior experience and educational background. We follow a hybrid work schedule, in which employees work from the office on Tuesday through Thursday, and have the option of working from home on Monday and Friday.

Successful candidates will contribute to the development of more accurate force fields for biomolecular simulation and drug discovery. Relevant areas of experience might include development of physics-based force fields, application of machine learning approaches to force-field development, development of novel parameterization strategies, ligand and small-molecule parameterization, and force-field validation and verification. Candidates should have a Ph.D. in chemistry, chemical physics, computational chemistry, biophysics, or a related field. An ideal candidate would combine a strong understanding of physics and/or machine learning with knowledge of chemistry to facilitate collaboration with our drug discovery team. Specific knowledge of any particular area is less critical, however, than strong research skills, and a record of innovation and accomplishment.

The expected annual base salary for this role is $260,000–$400,000. Our compensation package also includes variable compensation in the form of sign-on and year-end bonuses, and generous benefits, including relocation and immigration assistance. The applicable annual base salary paid to a successful applicant will be determined based on multiple factors, including the nature and extent of prior experience and educational background. We follow a hybrid work schedule, in which employees work from the office on Tuesday through Thursday and have the option of working from home on Monday and Friday.

Successful hires will closely collaborate with our machine learning team to help shape and implement the company’s drug discovery data strategy. Individuals will design, identify, curate, and analyze scientific datasets (primarily chemical and biological) and support the team’s efforts in drug discovery and development in a dynamic, interdisciplinary environment.

A Ph.D. in medicinal chemistry, pharmacology, biology, or related fields is required, along with hands-on experience in an industry laboratory setting and familiarity with assays and techniques relevant to drug discovery. At least five years of experience in pharmaceutical or biotech companies, especially with drug discovery projects, is preferred. Experience with Linux environments and Python is a plus, but not required.

The expected annual base salary for this position is $250,000–$400,000. Our compensation package also includes variable compensation in the form of sign-on and year-end bonuses, and generous benefits, including relocation and immigration assistance. The applicable annual base salary paid to a successful applicant will be determined based on multiple factors, including the nature and extent of prior experience and educational background. We follow a hybrid work schedule, in which employees work from the office on Tuesday through Thursday and have the option of working from home on Monday and Friday.

Successful candidates will contribute to building and deploying AI-powered systems, including automated code generation, smart agents, retrieval-augmented generation (RAG) frameworks, and tools that integrate cutting-edge AI with scientific software and machine learning research. These systems aim to support drug discovery programs, increase research productivity, and improve the quality and efficiency of ML model training through intelligent data workflows and feedback loops. Candidates should have a strong interest in artificial intelligence (specifically, generative and agentic AI), with responsibilities spanning end-to-end system design: from idea conception and rapid prototyping to production-scale deployment. They should be comfortable working in a fast-paced environment where innovation, experimentation, and rigorous software engineering are all valued, but specific knowledge of any of these areas is less critical than intellectual curiosity, versatility, and a track record of achievement and innovation in the field of AI.

The expected annual base salary for this position is $250,000–$800,000. Our compensation package also includes variable compensation in the form of sign-on and year-end bonuses, and generous benefits, including relocation and immigration assistance. The applicable annual base salary paid to a successful applicant will be determined based on multiple factors including the nature and extent of prior experience and educational background. We follow a hybrid work schedule, in which employees work from the office on Tuesday through Thursday, and have the option of working from home on Monday and Friday.

Successful hires will work closely on designing, developing, and supporting software tools, systems, and infrastructure that is critical to our drug discovery and machine learning efforts. Ideal candidates will have strong Python and C++ programming skills, fluency with Linux/UNIX tools, and extensive experience with cheminformatics software packages (for example, virtual screening and docking, computer-aided small molecule design, molecular modeling, and engineering of large-scale chemical databases). Other relevant areas of expertise include workflow engineering and development, software development for cluster architectures, high performance data-parallel computing, and systems software, but specific knowledge of any of these areas is less critical than intellectual curiosity, versatility, and a track record of achievement.

The expected annual base salary for this position is $250,000–$600,000. Our compensation package also includes variable compensation in the form of sign-on and year-end bonuses, and generous benefits, including relocation and immigration assistance. The applicable annual base salary paid to a successful applicant will be determined based on multiple factors including the nature and extent of prior experience and educational background. We follow a hybrid work schedule, in which employees work from the office on Tuesday through Thursday, and have the option of working from home on Monday and Friday.

Successful hires will be responsible for developing and improving upon security processes for the company, evaluating and resolving potential threats and vulnerabilities, and implementing and managing automation to address common security issues. Securing agentic AI systems and workflows is a particular focus of our team. Ideal candidates will have strong knowledge of information security fundamentals, including threat detection and response, vulnerability management, penetration tests, common attack vectors, and endpoint detection and response. Relevant areas of expertise might include operational experience in DevSecOps, developing information security policies and procedures, deploying security tools, securing agentic AI systems and workflows, and automating the process of detecting and mitigating potential vulnerabilities, in addition to strong programming and scripting ability. Candidates should have excellent communication skills, and we will consider candidates at all levels of experience. Opportunities are available in our New York City offices or our Durham, NC and Pittsburgh, PA data centers.

The expected annual base salary for this position is $300,000–$1,000,000. Our compensation package also includes variable compensation in the form of sign-on and year-end bonuses, and generous benefits, including relocation and immigration assistance. The applicable annual base salary paid to a successful applicant will be determined based on multiple factors including the nature and extent of prior experience, educational background, and location. We follow a hybrid work schedule, in which employees work from the office on Tuesday through Thursday, and have the option of working from home on Monday and Friday.

Successful hires will be responsible for managing the teams that develop and maintain our compute clusters and software environment, including a Linux fleet with over a hundred thousand CPU cores running Slurm and Kubernetes, state-of-the-art GPU clusters with thousands of GPUs, tens of petabytes of storage, high-performance RDMA fabrics and wide-area networks, public cloud environments, large-scale scientific workflows to support our drug discovery research efforts, massively parallel custom supercomputers, and making all of the above available to researchers in a secure and convenient way. Ideal candidates will have strong fundamental knowledge of Linux concepts such as file systems, networking, and processes in addition to practical experience administering Linux systems. Relevant areas of expertise might include large-installation systems administration, HPC systems engineering, programming and scripting of distributed systems in Python, high performance data-parallel computing, systems software, software development, and deployment of security tools. Candidates should have excellent communication skills, and at least five years of experience is preferred. Experience leading and managing teams is a plus but not required. This role would be located in either our New York City offices or in our Durham, NC and Pittsburgh, PA data centers.

The expected annual base salary for this position is $400,000–$1,000,000. Our compensation package also includes variable compensation in the form of sign-on and year-end bonuses, and generous benefits, including relocation and immigration assistance. The applicable annual base salary paid to a successful applicant will be determined based on multiple factors including the nature and extent of prior experience, educational background, and location. We follow a hybrid work schedule, in which employees work from the office three days per week, and have the option of working from home the other two days per week.

Successful hires will be responsible for our server, cloud, and data environment, including Kubernetes-powered applications, tens of petabytes of storage, identity management infrastructure, public cloud environments, state-of-the-art GPU clusters with thousands of GPUs, high-performance RDMA fabrics and wide-area networks, a Linux fleet with over a hundred thousand CPU cores, massively parallel custom supercomputers, and making all of the above available to machine learning and drug discovery researchers and agents in a secure and convenient way. Ideal candidates will have strong fundamental knowledge of Linux concepts such as file systems, networking, and processes in addition to practical experience administering Linux systems. Relevant areas of expertise might include large-installation systems administration, HPC systems engineering, programming and scripting of distributed systems in Python, high performance data-parallel computing, systems software, software development, email and data retention processes, Kubernetes systems engineering, and user support. Candidates should have excellent communication skills, and we will consider candidates at all levels of experience. Opportunities are available in our New York City offices or our Durham, NC and Pittsburgh, PA data centers.

The expected annual base salary for this position is $250,000–$800,000. Our compensation package also includes variable compensation in the form of sign-on and year-end bonuses, and generous benefits, including relocation and immigration assistance. The applicable annual base salary paid to a successful applicant will be determined based on multiple factors including the nature and extent of prior experience, educational background, and location. We follow a hybrid work schedule, in which employees work from the office three days per week, and have the option of working from home the other two days per week.

Successful candidates will have at least two years of relevant work experience in project management, tracking and coordinating group-wide initiatives, and cross-functional planning. They will excel at stakeholder management, independent work, problem solving, and multitasking. Responsibilities may include planning, coordinating, and executing operational projects across the group including in the areas of data management and compliance, AI governance, information security, and quantitative analysis. Specific experience in any particular area is less critical than exceptional intellectual ability and a demonstrated track record of academic and professional achievements.

The expected annual base salary for this position is $150,000–$300,000. Our compensation package also includes variable compensation in the form of sign-on and year-end bonuses, and generous benefits, including relocation and immigration assistance. The applicable annual base salary paid to a successful applicant will be determined based on multiple factors, including the nature and extent of prior experience and educational background. We follow a hybrid work schedule, in which employees work from the office on Tuesday through Thursday and have the option of working from home on Monday and Friday.

Successful hires will support our machine learning team by processing and organizing scientific datasets relevant to drug discovery and development. Candidates should have an undergraduate degree in a STEM field, hands-on experience in a Linux environment, and familiarity with Python and SQL. Experience handling large-scale datasets, structuring data from diverse sources, and cataloging metadata to facilitate data discovery and maintain accurate data provenance is highly desirable. This is a two-year position with full benefits.

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

Successful hires will be responsible for managing the setup, maintenance, and troubleshooting of Mac and Windows desktop computers/laptops and Linux servers, as well as conference room setups and wired/wireless network infrastructure, in our New York City offices. Relevant candidates may have a technical background in desktop support, Linux systems administration, server maintenance, audio/visual systems, network infrastructure, and/or computer programming. Some background in technology support, hardware inventory management, end user support, or project planning is desirable but not required. Ideal candidates will excel at working independently, problem-solving, and communicating effectively with engineers and managers located in other offices. We will consider candidates at all levels of experience, including entry-level applicants; junior candidates seeking opportunities for growth are welcome to apply.

The expected annual base salary for this position is $90,000–$190,000. Our compensation package also includes variable compensation in the form of sign-on and year-end bonuses, and generous benefits, including relocation and immigration assistance. The applicable annual base salary paid to a successful applicant will be determined based on multiple factors including the nature and extent of prior experience and educational background. The hire for this role would be expected to work from the NYC offices five days a week.