Letting robots emulate human behavior has always posed a challenge, particularly in scenarios involving multiple robots. In this paper, we presented a framework aimed at achieving multi-agent reinforcement learning for robot control in construction tasks. The construction industry often necessitates complex interactions and coordination among multiple robots, demanding a solution that enables effective collaboration and efficient task execution. Our proposed framework leverages the principles of proximal policy optimization and developed a multi-agent version to enable the robots to acquire sophisticated control policies. We evaluated the effectiveness of our framework by learning four different collaborative tasks in the construction environments. The results demonstrated the capability of our approach in enabling multiple robots to learn and adapt their behaviors in complex construction tasks while effectively preventing collisions. Results also revealed the potential of combining and exploring the advantages of reinforcement learning algorithms and inverse kinematics. The findings from this research contributed to the advancement of multi-agent reinforcement learning in the domain of construction robotics. By enabling robots to behave like human counterparts and collaborate effectively, we pave the way for more efficient, flexible, and intelligent construction processes.

Shape Memory Alloys (SMAs) are a class of smart materials that exhibit a macroscopic contraction of up to 5% when heated via an electric current. This effect can be exploited for the development of novel unconventional actuators. Despite having many features such as compactness, lightweight, and high energy density, commercial SMA wires are characterized by a highly nonlinear behavior, which manifests itself as a load-, temperature-, and rate-dependent hysteresis exhibiting a complex shape and minor loops. Accurate modeling and compensation of such hysteresis are fundamental for the development of high-performance SMA applications. In this work, we propose a new dynamical model to describe the complex hysteresis of polycrystalline SMA wires. The approach is based on a reformulation of the Muller-Achenbach-Seelecke model for uniaxial SMA wires within a hybrid dynamical framework. In this way, we can significantly reduce the numerical complexity and computation time without losing accuracy and physical interpretability. After describing the model, an extensive experimental validation campaign is carried out on a 75 {\mu}m diameter SMA wire specimen. The new hybrid model will pave the development of hybrid controllers and observers for SMA actuators.

This paper provides a simulated laboratory for making use of Reinforcement Learning (RL) for chemical discovery. Since RL is fairly data intensive, training agents `on-the-fly' by taking actions in the real world is infeasible and possibly dangerous. Moreover, chemical processing and discovery involves challenges which are not commonly found in RL benchmarks and therefore offer a rich space to work in. We introduce a set of highly customizable and open-source RL environments, ChemGymRL, based on the standard Open AI Gym template. ChemGymRL supports a series of interconnected virtual chemical benches where RL agents can operate and train. The paper introduces and details each of these benches using well-known chemical reactions as illustrative examples, and trains a set of standard RL algorithms in each of these benches. Finally, discussion and comparison of the performances of several standard RL methods are provided in addition to a list of directions for future work as a vision for the further development and usage of ChemGymRL.

The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic scales at which lithium exists in batteries where it is found to have enhanced strength, with implications for dendrite suppression strategies. Computationally, there is a lack of empirical potentials that are consistently quantitatively accurate across all properties and ab-initio calculations are too costly. In this work, we train Machine Learning Interaction Potentials (MLIPs) on Density Functional Theory (DFT) data to state-of-the-art accuracy in reproducing experimental and ab-initio results across a wide range of simulations at large length and time scales. We accurately predict thermodynamic properties, phonon spectra, temperature dependence of elastic constants and various surface properties inaccessible using DFT. We establish that there exists a Bell-Evans-Polanyi relation correlating the self-adsorption energy and the minimum surface diffusion barrier for high Miller index facets.

Timely feedback is an important part of teaching and learning. Here we describe how a readily available neural network transformer (machine-learning) model (BERT) can be used to give feedback on the structure of the response to an abstracting exercise where students are asked to summarise the contents of a published article after finding it from a publication database. The dataset contained 207 submissions from two consecutive years of the course, summarising a total of 21 different papers from the primary literature. The model was pre-trained using an available dataset (approx. 15,000 samples) and then fine-tuned on 80% of the submitted dataset. This fine tuning was seen to be important. The sentences in the student submissions are characterised into three classes - background, technique and observation - which allows a comparison of how each submission is structured. Comparing the structure of the students' abstract a large collection of those from the PubMed database shows that students in this exercise concentrate more on the background to the paper and less on the techniques and results than the abstracts to papers themselves. The results allowed feedback for each submitted assignment to be automatically generated.

We introduce a frustratingly simple, super efficient and surprisingly effective decoding method, which we call Frustratingly Simple Decoding (FSD), for neural text generation. The idea behind FSD is straightforward: we build an anti-LM based on previously generated text and use this anti-LM to penalize future generation of what has been generated. The anti-LM can be implemented as simple as an n-gram language model or a vectorized variant. In this way, FSD introduces no extra model parameters and negligible computational overhead (FSD can be as fast as greedy search). Despite the simplicity, FSD is surprisingly effective; Experiments show that FSD can outperform the canonical methods to date (i.e., nucleus sampling) as well as several strong baselines that were proposed recently.

Is there a unified framework for graph-based retrosynthesis prediction? Through analysis of full-, semi-, and non-template retrosynthesis methods, we discovered that they strive to strike an optimal balance between combinability and consistency: \textit{Should atoms be combined as motifs to simplify the molecular editing process, or should motifs be broken down into atoms to reduce the vocabulary and improve predictive consistency?} Recent works have studied several specific cases, while none of them explores different combinability-consistency trade-offs. Therefore, we propose MotifRetro, a dynamic motif editing framework for retrosynthesis prediction that can explore the entire trade-off space and unify graph-based models. MotifRetro comprises two components: RetroBPE, which controls the combinability-consistency trade-off, and a motif editing model, where we introduce a novel LG-EGAT module to dynamiclly add motifs to the molecule. We conduct extensive experiments on USPTO-50K to explore how the trade-off affects the model performance and finally achieve state-of-the-art performance.

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 material discovery framework that uses natural language embeddings derived from language models as representations of compositional and structural features. The discovery framework consists of a joint scheme that first recalls relevant candidates, and next ranks the candidates based on multiple target properties. The contextual knowledge encoded in language representations conveys information about material properties and structures, enabling both representational similarity analysis for recall, and multi-task learning to share information across related properties. By applying the framework to thermoelectrics, we demonstrate diversified recommendations of prototype structures and identify under-studied high-performance material spaces. The recommended materials are corroborated by first-principles calculations and experiments, revealing novel materials with potential high performance. Our framework provides a task-agnostic means for effective material recommendation and can be applied to various material systems.

Infusing deep learning with structural engineering has received widespread attention for both forward problems (structural simulation) and inverse problems (structural health monitoring). Based on Fourier Neural Operator, this study proposes VINO (Vehicle-bridge Interaction Neural Operator) to serve as the digital twin of bridge structures. VINO learns mappings between structural response fields and damage fields. In this study, VBI-FE dataset was established by running parametric finite element (FE) simulations considering a random distribution of structural initial damage field. Subsequently, VBI-EXP dataset was produced by conducting an experimental study under four damage scenarios. After VINO was pre-trained by VBI-FE and fine-tuned by VBI-EXP from the bridge at the healthy state, the model achieved the following two improvements. First, forward VINO can predict structural responses from damage field inputs more accurately than the FE model. Second, inverse VINO can determine, localize, and quantify damages in all scenarios, suggesting the practicality of data-driven approaches.

We present the latest release of PANNA 2.0 (Properties from Artificial Neural Network Architectures), a code for the generation of neural network interatomic potentials based on local atomic descriptors and multilayer perceptrons. Built on a new back end, this new release of PANNA features improved tools for customizing and monitoring network training, better GPU support including a fast descriptor calculator, new plugins for external codes and a new architecture for the inclusion of long-range electrostatic interactions through a variational charge equilibration scheme. We present an overview of the main features of the new code, and several benchmarks comparing the accuracy of PANNA models to the state of the art, on commonly used benchmarks as well as richer datasets.