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Methods from artificial intelligence (AI), in general, and machine learning, in particular, have kept conquering new territories in numerous areas of science. Most of the applications of these techniques are restricted to the classification…

Biomolecules · Quantitative Biology 2022-10-24 Kristof Takacs , Balint Varga , Viktor Farkas , Andras Perczel , Vince Grolmusz

This paper investigates the prospect of developing human-interpretable, explainable artificial intelligence (AI) systems based on active inference and the free energy principle. We first provide a brief overview of active inference, and in…

Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and…

Solving mechanics problems using numerical methods requires comprehensive intelligent capability of retrieving relevant knowledge and theory, constructing and executing codes, analyzing the results, a task that has thus far mainly been…

Artificial Intelligence · Computer Science 2023-11-15 Bo Ni , Markus J. Buehler

The advancement of data-driven materials science is currently constrained by a fundamental bottleneck: the vast majority of historical experimental data remains locked within the unstructured text and rasterized figures of legacy scientific…

Databases · Computer Science 2026-02-04 Yue Wu , Tianhao Su , Shunbo Hu , Deng Pan

The protein folding problem has been fundamentally transformed by artificial intelligence, evolving from static structure prediction toward the modeling of dynamic conformational ensembles and complex biomolecular interactions. This review…

Computer Vision and Pattern Recognition · Computer Science 2026-03-20 Jingzhi Chen , Lijian Xu

Much research in artificial intelligence is concerned with the development of autonomous agents that can interact effectively with other agents. An important aspect of such agents is the ability to reason about the behaviours of other…

Artificial Intelligence · Computer Science 2018-02-12 Stefano V. Albrecht , Peter Stone

Ensuring safe and effective use of AI requires understanding and anticipating its performance on novel tasks, from advanced scientific challenges to transformed workplace activities. So far, benchmarking has guided progress in AI, but it…

According to cognitive psychology and related disciplines, the development of complex problem-solving behaviour in biological agents depends on hierarchical cognitive mechanisms. Hierarchical reinforcement learning is a promising…

Artificial Intelligence · Computer Science 2022-08-19 Manfred Eppe , Christian Gumbsch , Matthias Kerzel , Phuong D. H. Nguyen , Martin V. Butz , Stefan Wermter

Conventionally, model-based reinforcement learning (MBRL) aims to learn a global model for the dynamics of the environment. A good model can potentially enable planning algorithms to generate a large variety of behaviors and solve diverse…

Machine Learning · Computer Science 2020-02-18 Archit Sharma , Shixiang Gu , Sergey Levine , Vikash Kumar , Karol Hausman

A fundamental aspect of behaviour is the ability to encode salient features of experience in memory and use these memories, in combination with current sensory information, to predict the best action for each situation such that long-term…

Neural and Evolutionary Computing · Computer Science 2021-06-25 Stephen Kelly , Tatiana Voegerl , Wolfgang Banzhaf , Cedric Gondro

We introduce AMix-1, a powerful protein foundation model built on Bayesian Flow Networks and empowered by a systematic training methodology, encompassing pretraining scaling laws, emergent capability analysis, in-context learning mechanism,…

Autonomous agents powered by large language models (LLMs) promise to accelerate scientific discovery end-to-end, but rigorously evaluating their capacity for verifiable discovery remains a central challenge. Existing benchmarks face a…

Artificial Intelligence · Computer Science 2026-02-04 Zhen Wang , Fan Bai , Zhongyan Luo , Jinyan Su , Kaiser Sun , Xinle Yu , Jieyuan Liu , Kun Zhou , Claire Cardie , Mark Dredze , Eric P. Xing , Zhiting Hu

Modern analytics systems are fundamentally reactive, requiring users to define queries over increasingly complex and continuously evolving data. In real-time streaming environments, this paradigm breaks down, as the space of potential…

Artificial Intelligence · Computer Science 2026-05-28 Gaetano Rossiello , Dharmashankar Subramanian

The principled design and discovery of biologically- and physically-informed models of neuronal dynamics has been advancing since the mid-twentieth century. Recent developments in artificial intelligence (AI) have accelerated this progress.…

Neurons and Cognition · Quantitative Biology 2021-12-24 Mahta Ramezanian Panahi , Germán Abrevaya , Jean-Christophe Gagnon-Audet , Vikram Voleti , Irina Rish , Guillaume Dumas

Data-driven scientific discovery requires iterative cycles of literature search, hypothesis generation, and data analysis. Substantial progress has been made towards AI agents that can automate scientific research, but all such agents…

Artificial Intelligence (AI) has apparently become one of the most important techniques discovered by humans in history while the human brain is widely recognized as one of the most complex systems in the universe. One fundamental critical…

We introduce PATHWAYS, a benchmark of 250 multi-step decision tasks that test whether web-based agents can discover and correctly use hidden contextual information. Across both closed and open models, agents typically navigate to relevant…

Artificial Intelligence · Computer Science 2026-02-17 Shifat E. Arman , Syed Nazmus Sakib , Tapodhir Karmakar Taton , Nafiul Haque , Shahrear Bin Amin

Conversion of raw data into insights and knowledge requires substantial amounts of effort from data scientists. Despite breathtaking advances in Machine Learning (ML) and Artificial Intelligence (AI), data scientists still spend the…

Artificial Intelligence · Computer Science 2019-09-13 Huseyin Uzunalioglu , Jin Cao , Chitra Phadke , Gerald Lehmann , Ahmet Akyamac , Ran He , Jeongran Lee , Maria Able

Biology is at the precipice of a new era where AI accelerates and amplifies the ability to study how cells operate, organize, and work as systems, revealing why disease happens and how to correct it. Organizations globally are prioritizing…

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