Related papers: PriM: Principle-Inspired Material Discovery throug…

The rapid evolution of artificial intelligence, particularly large language models, presents unprecedented opportunities for materials science research. We proposed and developed an AI materials scientist named MatPilot, which has shown…

In autonomous exploration tasks, robots are required to explore and map unknown environments while efficiently planning in dynamic and uncertain conditions. Given the significant variability of environments, human operators often have…

On-demand Polymer discovery is essential for various industries, ranging from biomedical to reinforcement materials. Experiments with polymers have a long trial-and-error process, leading to use of extensive resources. For these processes,…

The rapid advancement in capabilities of large language models (LLMs) raises a pivotal question: How can LLMs accelerate scientific discovery? This work tackles the crucial first stage of research, generating novel hypotheses. While recent…

Existing benchmarks for computational materials discovery primarily evaluate static predictive tasks or isolated computational sub-tasks. While valuable, these evaluations neglect the inherently iterative and adaptive nature of scientific…

Numerous process discovery techniques exist for generating process models that describe recorded executions of business processes. The models are meant to generalize executions into human-understandable modeling patterns, notably…

As candidate generation and high-throughput experimentation advance, the primary bottleneck in materials discovery is shifting from property prediction to making reliable evaluations among massive candidate sets. We propose a…

Large Language Models (LLMs), constrained by their auto-regressive nature, suffer from slow decoding. Speculative decoding methods have emerged as a promising solution to accelerate LLM decoding, attracting attention from both systems and…

Scientific discovery evolves from the experimental, through the theoretical and computational, to the current data-intensive paradigm. Materials science is no exception, especially for computational materials science. In recent years, great…

We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that any materials space can be divided into a small number of…

Materials discovery and biomedical translation increasingly require models that can reason across composition, processing, structure, biological response, manufacturability, safety, and governance constraints. Existing materials and…

Data-driven approaches for material discovery and design have been accelerated by emerging efforts in machine learning. However, general representations of crystals to explore the vast material search space remain limited. We introduce a…

Topological materials occupy a frontier in condensed-matter physics thanks to their remarkable electronic and quantum properties, yet their cross-scale design remains bottlenecked by inefficient discovery workflows. Here, we introduce…

Scientific discoveries must be communicated clearly to realize their full potential. Without effective communication, even the most groundbreaking findings risk being overlooked or misunderstood. The primary way scientists communicate their…

Practical deployment of multi-agent systems (MAS) demands strong performance at test time, motivating methods that guide search during inference and selectively spend compute to improve quality. We present the Multi-Agent System Process…

In recent years, machine learning has been extensively applied to data prediction during process ramp-up, with a particular focus on transistor characteristics for circuit design and manufacture. However, capturing the nonlinear current…

Open rule refer to the implication from premise atoms to hypothesis atoms, which captures various relations between instances in the real world. Injecting open rule knowledge into the machine helps to improve the performance of downstream…

Multi-Agent Systems (MAS) powered by Large Language Models (LLMs) are emerging as a powerful paradigm for solving complex, multifaceted problems. However, the potential of these systems is often constrained by the prevalent plan-and-execute…

Simulation plays a central role in scientific discovery. In many applications, the bottleneck is no longer running a simulator; it is choosing among large families of plausible simulators, each corresponding to different forward…

While existing multi-agent systems (MAS) can handle complex problems by enabling collaboration among multiple agents, they are often highly task-specific, relying on manually crafted agent roles and interaction prompts, which leads to…