Addressing a real world sequential decision problem with Reinforcement Learning (RL) usually starts with the use of a simulated environment that mimics real conditions. We present a novel open source RL environment for realistic crop management tasks. gym-DSSAT is a gym interface to the Decision Support System for Agrotechnology Transfer (DSSAT), a high fidelity crop simulator. DSSAT has been developped over the last 30 years and is widely recognized by agronomists. gym-DSSAT comes with predefined simulations based on real world maize experiments. The environment is as easy to use as any gym environment. We provide performance baselines using basic RL algorithms. We also briefly outline how the monolithic DSSAT simulator written in Fortran has been turned into a Python RL environment. Our methodology is generic and may be applied to similar simulators. We report on very preliminary experimental results which suggest that RL can help researchers to improve sustainability of fertilization and irrigation practices.

Deep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is possible to side-step expensive search procedures in the discrete and vast space of chemical structures. We introduce MolGAN, an implicit, likelihood-free generative model for small molecular graphs that circumvents the need for expensive graph matching procedures or node ordering heuristics of previous likelihood-based methods. Our method adapts generative adversarial networks (GANs) to operate directly on graph-structured data. We combine our approach with a reinforcement learning objective to encourage the generation of molecules with specific desired chemical properties. In experiments on the QM9 chemical database, we demonstrate that our model is capable of generating close to 100% valid compounds. MolGAN compares favorably both to recent proposals that use string-based (SMILES) representations of molecules and to a likelihood-based method that directly generates graphs, albeit being susceptible to mode collapse. Code at https://github.com/nicola-decao/MolGAN

Successful material selection is critical in designing and manufacturing products for design automation. Designers leverage their knowledge and experience to create high-quality designs by selecting the most appropriate materials through performance, manufacturability, and sustainability evaluation. Intelligent tools can help designers with varying expertise by providing recommendations learned from prior designs. To enable this, we introduce a graph representation learning framework that supports the material prediction of bodies in assemblies. We formulate the material selection task as a node-level prediction task over the assembly graph representation of CAD models and tackle it using Graph Neural Networks (GNNs). Evaluations over three experimental protocols performed on the Fusion 360 Gallery dataset indicate the feasibility of our approach, achieving a 0.75 top-3 micro-f1 score. The proposed framework can scale to large datasets and incorporate designers' knowledge into the learning process. These capabilities allow the framework to serve as a recommendation system for design automation and a baseline for future work, narrowing the gap between human designers and intelligent design agents.

The ever-increasing number of materials science articles makes it hard to infer chemistry-structure-property relations from published literature. We used natural language processing (NLP) methods to automatically extract material property data from the abstracts of polymer literature. As a component of our pipeline, we trained MaterialsBERT, a language model, using 2.4 million materials science abstracts, which outperforms other baseline models in three out of five named entity recognition datasets when used as the encoder for text. Using this pipeline, we obtained ~300,000 material property records from ~130,000 abstracts in 60 hours. The extracted data was analyzed for a diverse range of applications such as fuel cells, supercapacitors, and polymer solar cells to recover non-trivial insights. The data extracted through our pipeline is made available through a web platform at https://polymerscholar.org which can be used to locate material property data recorded in abstracts conveniently. This work demonstrates the feasibility of an automatic pipeline that starts from published literature and ends with a complete set of extracted material property information.

We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces from a learned potential yields structures with similar or lower energy to those relaxed using the RPBE functional in over 50\% of evaluated systems, despite the fact that the predicted forces differ significantly from the ground truth. This has the surprising implication that learned potentials may be ready for replacing DFT in challenging catalytic systems such as those found in the Open Catalyst 2020 dataset. Furthermore, we show that a force field trained on a locally harmonic energy surface with the same minima as a target DFT energy is also able to find lower or similar energy structures in over 50\% of cases. This ``Easy Potential'' converges in fewer steps than a standard model trained on true energies and forces, which further accelerates calculations. Its success illustrates a key point: learned potentials can locate energy minima even when the model has high force errors. The main requirement for structure optimisation is simply that the learned potential has the correct minima. Since learned potentials are fast and scale linearly with system size, our results open the possibility of quickly finding ground states for large systems.

Due to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study. Coarse-graining (CG) allows to establish a link between different system resolutions and provides the backbone for the development of robust multiscale simulations and analyses. The CG mapping process is typically system- and application-specific, and it relies on chemical intuition. In this work, we explored the application of a Machine Learning strategy, based on Variational Autoencoders, for the development of suitable mapping schemes from the atomistic to the coarse-grained space of molecules with increasing chemical complexity. An extensive evaluation of the effect of the model hyperparameters on the training process and on the final output was performed, and an existing method was extended with the definition of different loss functions and the implementation of a selection criterion that ensures physical consistency of the output. The relationship between the input feature choice and the reconstruction accuracy was analyzed, supporting the need to introduce rotational invariance into the system. Strengths and limitations of the approach, both in the mapping and in the backmapping steps, are highlighted and critically discussed.

The ionization edges encoded in the electron energy loss spectroscopy (EELS) spectra enable advanced material analysis including composition analyses and elemental quantifications. The development of the parallel EELS instrument and fast, sensitive detectors have greatly improved the acquisition speed of EELS spectra. However, the traditional way of core-loss edge recognition is experience based and human labor dependent, which limits the processing speed. So far, the low signal-noise ratio and the low jump ratio of the core-loss edges on the raw EELS spectra have been challenging for the automation of edge recognition. In this work, a convolutional-bidirectional long short-term memory neural network (CNN-BiLSTM) is proposed to automate the detection and elemental identification of core-loss edges from raw spectra. An EELS spectral database is synthesized by using our forward model to assist in the training and validation of the neural network. To make the synthesized spectra resemble the real spectra, we collected a large library of experimentally acquired EELS core edges. In synthesize the training library, the edges are modeled by fitting the multi-gaussian model to the real edges from experiments, and the noise and instrumental imperfectness are simulated and added. The well-trained CNN-BiLSTM network is tested against both the simulated spectra and real spectra collected from experiments. The high accuracy of the network, 94.9 %, proves that, without complicated preprocessing of the raw spectra, the proposed CNN-BiLSTM network achieves the automation of core-loss edge recognition for EELS spectra with high accuracy.

Twisted string actuators (TSAs) have exhibited great promise in robotic applications by generating high translational force with low input torque. To further facilitate their robotic applications, it is strongly desirable but challenging to enhance their consistent strain generation while maintaining compliance. Existing studies predominantly considered overtwisting and coiling after the regular twisting stage to be undesirable non-uniform and unpredictable knots, entanglements, and coils formed to create an unstable and failure-prone structure. Overtwisting would work well for TSAs when uniform coils can be consistently formed. In this study, we realize uniform and consistent coil formation in overtwisted TSAs, which greatly increases their strain. Furthermore, we investigate methods for enabling uniform coil formation upon overtwisting the strings in a TSA and present a procedure to systematically "train" the strings. To the authors' best knowledge, this is the first study to experimentally investigate overtwisting for TSAs with different stiffnesses and realize consistent uniform coil formation. Ultra-high molecular-weight polyethylene (UHMWPE) strings form the stiff TSAs whereas compliant TSAs are realized with stretchable and conductive supercoiled polymer (SCP) strings. The strain, force, velocity, and torque of each overtwisted TSA was studied. Overtwisting and coiling resulted in approximately 70% strain in stiff TSAs and approximately 60% strain in compliant TSAs. This is more than twice the strain achieved through regular twisting. Lastly, the overtwisted TSA was successfully demonstrated in a robotic bicep.

Realizing high-performance soft robotic grippers is challenging because of the inherent limitations of the soft actuators and artificial muscles that drive them, including low force output, small actuation range, and poor compactness. Despite advances in this area, realizing compact soft grippers with high dexterity and force output is still challenging. This paper explores twisted string actuators (TSAs) to drive a soft robotic gripper. TSAs have been used in numerous robotic applications, but their inclusion in soft robots has been limited. The proposed design of the gripper was inspired by the human hand. Tunable stiffness was implemented in the fingers with antagonistic TSAs. The fingers' bending angles, actuation speed, blocked force output, and stiffness tuning were experimentally characterized. The gripper achieved a score of 6 on the Kapandji test and recreated 31 of the 33 grasps of the Feix GRASP taxonomy. It exhibited a maximum grasping force of 72 N, which was almost 13 times its own weight. A comparison study revealed that the proposed gripper exhibited equivalent or superior performance compared to other similar soft grippers.

Drones working together can create large 3D-printed structures made of foam or cement. The experiments are paving the way for a future where swarms of drones could help construct extremely tall or intricate buildings and other structures like bridges without the need for support scaffolding or large construction machinery. "We're talking about being able to build something of limitless size, theoretically speaking," says Robert Stuart-Smith at the University of Pennsylvania. Such creations would only be restricted by structural engineering constraints and factors like drone flight logistics. The drone swarm construction takes inspiration from animals such as wasps and termites.