Chief Scientist / 首席科學家

Deep Principle Limited; Hong Kong; On-site; HKD 1,200,000 - 2,000,000; Full time

Job summary

Deep Principle Limited in Hong Kong seeks a Chief Scientist to lead its scientific programme across AI, chemistry and materials research. The role defines priorities, develops methods, and guides translation of research into platform capabilities for Mira Global.

You will shape the scientific agenda, steer risk-based validation, and build collaborations with universities, institutes, and industry partners while mentoring a growing Hong Kong team. English and Chinese communication are essential.

Qualifications

• Master's degree in computational chemistry, chemistry, materials science, physics, AI, chemical engineering with five years of relevant work experience.
• Strong record of original research in AI for science, computational chemistry or materials discovery.
• Deep expertise in at least one scientific field and ability to evaluate AI and computational methods.
• Ability to formulate hypotheses, design investigations, and interpret evidence under uncertainty.
• Familiarity with Python and scientific computing or ML tools.
• Experience leading multidisciplinary research programmes and mentoring researchers.
• Ability to connect scientific opportunities with industrial research needs and IP development.
• Strong written and verbal communication in English and Chinese.

Responsibilities

• Define the scientific agenda and research priorities for HK R&D programme.
• Lead methodology development combining AI, first-principles calculations, and modelling.
• Advance research planning with hypothesis generation and evidence assessment.
• Establish validation plans to assess predictive validity and reproducibility.
• Guide discovery programmes and translate requirements into capabilities for Mira Global.
• Develop collaborations with universities, research institutes and industry partners.
• Allocate resources and budget to align with scientific objectives.
• Recruit and mentor researchers and lead scientific reviews and reports.
• Report progress and risks to the Board and protect IP outputs.

Skills

AI for science

Computational chemistry

Materials discovery

Python

Research leadership

Multidisciplinary teams

Education

Master's degree in computational chemistry / chemistry / materials science / physics / AI / chemical engineering

Job description

Deep Principle is seeking a Chief Scientist to lead the company's scientific programme and directly contribute to AI, chemistry and materials research in Hong Kong. The principal focus of this position is to lead and directly contribute to research at the intersection of AI, chemistry and materials science. The successful candidate will define research priorities, develop scientific methods, establish validation standards and guide the translation of research findings into materials discovery programmes and platform capabilities. The role also provides scientific leadership for research priorities, R&D resource allocation and the development of the Hong Kong research team.

Key responsibilities

Define the scientific agenda and research priorities. Identify important problems in chemical and materials discovery, assess their scientific and industrial significance, and translate them into research hypotheses, technical objectives and milestones for the Hong Kong R&D programme.

Lead and directly contribute to scientific methodology development. Develop and evaluate approaches combining generative AI, first-principles calculations and molecular or materials modelling. Investigate how physical and chemical knowledge can improve predictions and guide the discovery of promising molecules, formulations and materials.

Advance scientific reasoning and research planning. Research methods for hypothesis generation, scientific evidence assessment and iterative research planning. Define scientific constraints and evaluation criteria for AI-generated proposals, and investigate how scientific agents can support reliable research decisions.

Establish rigorous scientific validation. Design computational studies, comparative experiments and experimental validation plans to assess predictive validity, uncertainty, generalisation and reproducibility. Analyse research failures and determine the evidence required to advance hypotheses, methods or candidate materials.

Guide application-focused discovery programmes. Lead investigations into structure–property relationships and relevant mechanisms in selected areas. Interpret computational and experimental findings, determine subsequent research directions and translate scientific requirements into capabilities for Mira Global.

Develop research collaborations and scientific outputs. Establish joint R&D projects with universities, research institutes and industrial partners. Guide the planned integration of computational and experimental research, mentor researchers, and lead scientific reviews, research reports, publications and patent disclosures.

Set research priorities and allocate R&D resources. Establish research programme plans, milestones and budgets, and align staffing, computing resources and experimental requirements with scientific objectives.

Build and lead the research team. Recruit and mentor researchers, define technical responsibilities and research objectives, and conduct scientific reviews to support research quality and progress.

Lead scientific collaborations and research reporting. Develop joint R&D partnerships, report scientific progress and technical risks to the Board, and oversee research documentation and the protection of research outputs and intellectual property.

About you

A Master's degree in computational chemistry, chemistry, materials science, physics, artificial intelligence, chemical engineering or a relevant STEM discipline, with five years of relevant work experience. Work experience is not compulsory for holders of a doctoral degree.

A strong record of original research relevant to AI for science, computational chemistry or materials discovery, supported by publications, patents, validated research methods or documented industrial R&D outcomes.

Deep expertise in at least one relevant scientific field, with the ability to evaluate how AI and computational methods can address its research challenges and limitations.

Demonstrated ability to formulate scientific hypotheses, design investigations, interpret computational and experimental evidence, and make decisions under scientific uncertainty.

Practical familiarity with Python and relevant scientific computing or machine learning tools, sufficient to examine research methods, data and results in technical detail.

Experience leading multidisciplinary research programmes and mentoring researchers, with sound judgement in research prioritisation, budgeting and resource allocation.

Ability to connect scientific opportunities with industrial research needs and intellectual property development, together with experience leading research programmes or multidisciplinary scientific teams.

Strong written and verbal communication skills in both English and Chinese, with the ability to explain complex scientific concepts and communicate effectively with research partners, scientists and industrial collaborators.

About us

Deep Principle combines generative artificial intelligence and first-principles calculations to accelerate chemical and materials innovation. Its Mira AI Scientist platform supports scientific research workflows spanning research planning, computational execution, analysis and iterative optimisation. Deep Principle Limited is building its Hong Kong R&D team to advance AI algorithms, scientific agents and model/platform engineering for Mira Global. Its development roadmap includes domain-specific models, integration with international customers' research workflows, and subsequent development of wet-laboratory capabilities connecting AI, computational research and experimental validation.