Toward Building Science Discovery Machines

Automated scientific discovery promises to accelerate progress across scientific domains. However, developing and evaluating an AI agent's capacity for end-to-end scientific reasoning is challenging as running real-world experiments is often prohibitively expensive or infeasible. In this work we introduce DISCOVERYWORLD, the first virtual environment for developing and benchmarking an agent's ability to perform complete cycles of novel scientific discovery. DISCOVERYWORLD con...

The Observation--Hypothesis--Prediction--Experimentation loop paradigm for scientific research has been practiced by researchers for years towards scientific discoveries. However, with data explosion in both mega-scale and milli-scale scientific research, it has been sometimes very difficult to manually analyze the data and propose new hypotheses to drive the cycle for scientific discovery. In this paper, we discuss the role of Explainable AI in scientific discovery process b...

Scientists have long aimed to discover meaningful formulae which accurately describe experimental data. A common approach is to manually create mathematical models of natural phenomena using domain knowledge, and then fit these models to data. In contrast, machine-learning algorithms automate the construction of accurate data-driven models while consuming large amounts of data. The problem of incorporating prior knowledge in the form of constraints on the functional form of a...

Artificial intelligence (AI) has been increasingly applied in scientific activities for decades; however, it is still far from an insightful and trustworthy collaborator in the scientific process. Most existing AI methods are either too simplistic to be useful in real problems faced by scientists or too domain-specialized (even dogmatized), stifling transformative discoveries or paradigm shifts. We present an AI research associate for early-stage scientific discovery based on...

Machine learning with application to questions in the physical sciences has become a widely used tool, successfully applied to classification, regression and optimization tasks in many areas. Research focus mostly lies in improving the accuracy of the machine learning models in numerical predictions, while scientific understanding is still almost exclusively generated by human researchers analysing numerical results and drawing conclusions. In this work, we shift the focus on...

In the quest to align deep learning with the sciences to address calls for rigor, safety, and interpretability in machine learning systems, this contribution identifies key missing pieces: the stages of hypothesis formulation and testing, as well as statistical and systematic uncertainty estimation -- core tenets of the scientific method. This position paper discusses the ways in which contemporary science is conducted in other domains and identifies potentially useful practi...

Scientific understanding is a fundamental goal of science, allowing us to explain the world. There is currently no good way to measure the scientific understanding of agents, whether these be humans or Artificial Intelligence systems. Without a clear benchmark, it is challenging to evaluate and compare different levels of and approaches to scientific understanding. In this Roadmap, we propose a framework to create a benchmark for scientific understanding, utilizing tools from...

Artificial intelligence (AI) models trained on published scientific findings have been used to invent valuable materials and targeted therapies, but they typically ignore the human scientists who continually alter the landscape of discovery. Here we show that incorporating the distribution of human expertise by training unsupervised models on simulated inferences cognitively accessible to experts dramatically improves (up to 400%) AI prediction of future discoveries beyond th...

We envision 'AI scientists' as systems capable of skeptical learning and reasoning that empower biomedical research through collaborative agents that integrate machine learning tools with experimental platforms. Rather than taking humans out of the discovery process, biomedical AI agents combine human creativity and expertise with AI's ability to analyze large datasets, navigate hypothesis spaces, and execute repetitive tasks. AI agents are proficient in a variety of tasks, i...

The scientific method is the cornerstone of human progress across all branches of the natural and applied sciences, from understanding the human body to explaining how the universe works. The scientific method is based on identifying systematic rules or principles that describe the phenomenon of interest in a reproducible way that can be validated through experimental evidence. In the era of artificial intelligence (AI), there are discussions on how AI systems may discover ne...