Geometry optimization of atomic structures is a common and crucial task in computational chemistry and materials design. Following the learning to optimize paradigm, we propose a new multi-agent reinforcement learning method called Multi-Agent Crystal Structure optimization (MACS) to address periodic crystal structure optimization. MACS treats geometry optimization as a partially observable Markov game in which atoms are agents that adjust their positions to collectively discover a stable configuration. We train MACS across various compositions of reported crystalline materials to obtain a policy that successfully optimizes structures from the training compositions as well as structures of larger sizes and unseen compositions, confirming its excellent scalability and zero-shot transferability. We benchmark our approach against a broad range of state-of-theart optimization methods and demonstrate that MACS optimizes periodic crystal structures significantly faster, with fewer energy calculations, and the lowest failure rate. Code is available at https://github.com/lrcfmd/macs.

Algorithms for learning decision trees often include heuristic local-search operations such as (1) adjusting the threshold of a cut or (2) also exchanging the feature of that cut. We study minimizing the number of classification errors by performing a fixed number of a single type of these operations. Although we discover that the corresponding problems are NP-complete in general, we provide a comprehensive parameterized-complexity analysis with the aim of determining those properties of the problems that explain the hardness and those that make the problems tractable. For instance, we show that the problems remain hard for a small number d of features or small domain size D but the combination of both yields fixed-parameter tractability. That is, the problems are solvable in (D+1)2d |I|O(1) time, where |I|is the size of the input. We also provide a proof-of-concept implementation of this algorithm and report on empirical results.

This is the supplementary material of paper "Towards Enabling Meta-Learning from Target Models". We give implementation details, more discussions, and more experiment results in this material.

W e are also committed to releasing the code. Implementation details for Stage 2. Our implementation strictly follows the previous work that also In this section, we briefly introduce our tasks. It requires the robot hand to open the door on the table. It requires the robot hand to orient the pen to the target orientation. It requires the robot hand to place the object on the table into the mug. We present the success rates of our six task categories as in Table 1.

Selecting a suitable pretraining dataset is crucial for both general-domain (e.g., GPT -