Related papers: CrystalGym: A New Benchmark for Materials Discover…

We present a method of calculating crystal field coefficients of rare-earth/transition-metal (RE-TM) magnets within density-functional theory (DFT). The principal idea of the method is to calculate the crystal field potential of the yttrium…

Developing lifelong learning agents is crucial for artificial general intelligence (AGI). However, deep reinforcement learning (RL) systems often suffer from plasticity loss, where neural networks gradually lose their ability to adapt…

Recent advances in vision-language models (VLMs) have improved Chest X-ray (CXR) interpretation in multiple aspects. However, many medical VLMs rely solely on supervised fine-tuning (SFT), which optimizes next-token prediction without…

The ability to prepare a physical system in a desired quantum state is central to many areas of physics such as nuclear magnetic resonance, cold atoms, and quantum computing. Yet, preparing states quickly and with high fidelity remains a…

Machine learning (ML) is becoming increasingly popular for predicting material properties to accelerate materials discovery. Because material properties are strongly affected by its crystal structure, a key issue is converting the crystal…

We introduce Reasoning Gym (RG), a library of reasoning environments for reinforcement learning with verifiable rewards. It provides over 100 data generators and verifiers spanning multiple domains including algebra, arithmetic,…

We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…

We introduce CrystalFormer, a transformer-based autoregressive model specifically designed for space group-controlled generation of crystalline materials. By explicitly incorporating space group symmetry, CrystalFormer greatly reduces the…

Recently DeepSeek R1 has shown that reinforcement learning (RL) can substantially improve the reasoning capabilities of Large Language Models (LLMs) through a simple yet effective design. The core of R1 lies in its rule-based reward…

Machine learning is a prevalent approach to tame the complexity of design space exploration for domain-specific architectures. Using ML for design space exploration poses challenges. First, it's not straightforward to identify the suitable…

As a paradigm for sequential decision making in unknown environments, reinforcement learning (RL) has received a flurry of attention in recent years. However, the explosion of model complexity in emerging applications and the presence of…

The geometric design of structures with optimized physical and chemical properties is one of the core topics in materials science. However, designing new functional materials is challenging due to the vast number of existing and the…

Interest in reinforcement learning (RL) for large-scale systems, comprising extensive populations of intelligent agents interacting with heterogeneous environments, has surged significantly across diverse scientific domains in recent years.…

Applying Deep Reinforcement Learning (DRL) to complex tasks in the field of robotics has proven to be very successful in the recent years. However, most of the publications focus either on applying it to a task in simulation or to a task in…

In this paper, We Apply Reinforcement learning (RL) techniques to train a realistic biomechanical model to work with different people and on different walking environments. We benchmarking 3 RL algorithms: Deep Deterministic Policy Gradient…

Robust reinforcement learning (RL) aims to learn policies that remain effective despite uncertainties in its environment, which frequently arise in real-world applications due to variations in environment dynamics. The robust RL methods…

Vision language models (VLMs) achieve strong performance on general image understanding but struggle to think with medical images, especially when performing multi-step reasoning through iterative visual interaction. Medical VLMs often rely…

Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely…

Large Language Models (LLMs) have shown remarkable promise in reasoning and decision-making, yet their integration with Reinforcement Learning (RL) for complex robotic tasks remains underexplored. In this paper, we propose an LLM-guided…

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly…