Deep reinforcement learning has successfully been applied for molecular discovery as shown by the Molecule Deep Q-network (MolDQN) algorithm. This algorithm has challenges when applied to optimizing new molecules: training such a model is limited in terms of scalability to larger datasets and the trained model cannot be generalized to different molecules in the same dataset. In this paper, a distributed reinforcement learning algorithm for antioxidants, called DA-MolDQN is proposed to address these problems. State-of-the-art bond dissociation energy (BDE) and ionization potential (IP) predictors are integrated into DA-MolDQN, which are critical chemical properties while optimizing antioxidants. Training time is reduced by algorithmic improvements for molecular modifications. The algorithm is distributed, scalable for up to 512 molecules, and generalizes the model to a diverse set of molecules. The proposed models are trained with a proprietary antioxidant dataset. The results have been reproduced with both proprietary and public datasets. The proposed molecules have been validated with DFT simulations and a subset of them confirmed in public "unseen" datasets. In summary, DA-MolDQN is up to 100x faster than previous algorithms and can discover new optimized molecules from proprietary and public antioxidants.

Existing fluidic soft logic gates for the control of soft robots either rely on extensive manual fabrication processes or expensive printing techniques. In our work, we explore Fused Deposition Modeling for creating fully 3D printed fluidic logic gates. We print a soft bistable valve from thermoplastic polyurethane using a desktop FDM printer. We introduce a new printing nozzle for extruding tubing. Our fabrication strategy reduces the production time of soft bistable valves from 27 hours with replica molding to 3 hours with a FDM printer. Our rapid and cost-effective fabrication process for fluidic logic gates seeks to democratize fluidic circuitry for the control of soft robots.

Large language models (LLMs) have achieved impressive progress on several open-world tasks. Recently, using LLMs to build embodied agents has been a hotspot. In this paper, we propose STEVE, a comprehensive and visionary embodied agent in the Minecraft virtual environment. STEVE consists of three key components: vision perception, language instruction, and code action. Vision perception involves the interpretation of visual information in the environment, which is then integrated into the LLMs component with agent state and task instruction. Language instruction is responsible for iterative reasoning and decomposing complex tasks into manageable guidelines. Code action generates executable skill actions based on retrieval in skill database, enabling the agent to interact effectively within the Minecraft environment. We also collect STEVE-21K dataset, which includes 600$+$ vision-environment pairs, 20K knowledge question-answering pairs, and 200$+$ skill-code pairs. We conduct continuous block search, knowledge question and answering, and tech tree mastery to evaluate the performance. Extensive experiments show that STEVE achieves at most $1.5 \times$ faster unlocking key tech trees and $2.5 \times$ quicker in block search tasks compared to previous state-of-the-art methods.

Additive friction stir deposition (AFSD) is a novel solid-state additive manufacturing technique that circumvents issues of porosity, cracking, and properties anisotropy that plague traditional powder bed fusion and directed energy deposition approaches. However, correlations between process parameters, thermal profiles, and resulting microstructure in AFSD remain poorly understood. This hinders process optimization for properties. This work employs a framework combining supervised machine learning (SML) and physics-informed neural networks (PINNs) to predict peak temperature distribution in AFSD from process parameters. Eight regression algorithms were implemented for SML modeling, while four PINNs leveraged governing equations for transport, wave propagation, heat transfer, and quantum mechanics. Across multiple statistical measures, ensemble techniques like gradient boosting proved superior for SML, with lowest MSE of 165.78. The integrated ML approach was also applied to classify deposition quality from process factors, with logistic regression delivering robust accuracy. By fusing data-driven learning and fundamental physics, this dual methodology provides comprehensive insights into tailoring microstructure through thermal management in AFSD. The work demonstrates the power of bridging statistical and physics-based modeling for elucidating AM process-property relationships.

There has been a surge in interest in data-driven experimental design with applications to chemical engineering and drug manufacturing. Bayesian optimization (BO) has proven to be adaptable to such cases, since we can model the reactions of interest as expensive black-box functions. Sometimes, the cost of this black-box functions can be separated into two parts: (a) the cost of the experiment itself, and (b) the cost of changing the input parameters. In this short paper, we extend the SnAKe algorithm to deal with both types of costs simultaneously. We further propose extensions to the case of a maximum allowable input change, as well as to the multi-objective setting.

This paper elucidates the challenges and opportunities inherent in integrating data-driven methodologies into geotechnics, drawing inspiration from the success of materials informatics. Highlighting the intricacies of soil complexity, heterogeneity, and the lack of comprehensive data, the discussion underscores the pressing need for community-driven database initiatives and open science movements. By leveraging the transformative power of deep learning, particularly in feature extraction from high-dimensional data and the potential of transfer learning, we envision a paradigm shift towards a more collaborative and innovative geotechnics field. The paper concludes with a forward-looking stance, emphasizing the revolutionary potential brought about by advanced computational tools like large language models in reshaping geotechnics informatics.

Machine learning prediction of organic materials properties is an efficient virtual screening method ahead of more expensive screening methods. However, this approach has suffered from insufficient labeled data on organic materials to train state-of-the-art machine learning models. In this study, we demonstrate that drug-like small molecule and chemical reaction databases can be used to pretrain the BERT model for the virtual screening of organic materials. Among the BERT models fine-tuned by five virtual screening tasks on organic materials, the USPTO-SMILES pretrained BERT model had R2 > 0.90 for two tasks and R2 > 0.82 for one, which was generally superior to the same models pretrained by the small molecule or organic materials databases, as well as to the other three traditional machine learning models trained directly on the virtual screening task data. The superior performance of the USPTO-SMILES pretrained BERT model is due to the greater variety of organic building blocks in the USPTO database and the broader coverage of the chemical space. The even better performance of the BERT model pretrained externally from a chemical reaction database with additional sources of chemical reactions strengthens our proof of concept that transfer learning across different chemical domains is practical for the virtual screening of organic materials.

Achieving human-like planning and control with multimodal observations in an open world is a key milestone for more functional generalist agents. Existing approaches can handle certain long-horizon tasks in an open world. However, they still struggle when the number of open-world tasks could potentially be infinite and lack the capability to progressively enhance task completion as game time progresses. We introduce JARVIS-1, an open-world agent that can perceive multimodal input (visual observations and human instructions), generate sophisticated plans, and perform embodied control, all within the popular yet challenging open-world Minecraft universe. Specifically, we develop JARVIS-1 on top of pre-trained multimodal language models, which map visual observations and textual instructions to plans. The plans will be ultimately dispatched to the goal-conditioned controllers. We outfit JARVIS-1 with a multimodal memory, which facilitates planning using both pre-trained knowledge and its actual game survival experiences. JARVIS-1 is the existing most general agent in Minecraft, capable of completing over 200 different tasks using control and observation space similar to humans. These tasks range from short-horizon tasks, e.g., "chopping trees" to long-horizon tasks, e.g., "obtaining a diamond pickaxe". JARVIS-1 performs exceptionally well in short-horizon tasks, achieving nearly perfect performance. In the classic long-term task of $\texttt{ObtainDiamondPickaxe}$, JARVIS-1 surpasses the reliability of current state-of-the-art agents by 5 times and can successfully complete longer-horizon and more challenging tasks. The project page is available at https://craftjarvis.org/JARVIS-1

Large Language Models (LLMs), with their remarkable task-handling capabilities and innovative outputs, have catalyzed significant advancements across a spectrum of fields. However, their proficiency within specialized domains such as biomolecular studies remains limited. To address this challenge, we introduce Mol-Instructions, a comprehensive instruction dataset designed for the biomolecular domain. Mol-Instructions encompasses three key components: molecule-oriented instructions, protein-oriented instructions, and biomolecular text instructions. Each component aims to improve the understanding and prediction capabilities of LLMs concerning biomolecular features and behaviors. Through extensive instruction tuning experiments on LLMs, we demonstrate the effectiveness of Mol-Instructions in enhancing large models' performance in the intricate realm of biomolecular studies, thus fostering progress in the biomolecular research community. Mol-Instructions is publicly available for ongoing research and will undergo regular updates to enhance its applicability.

The robotic line cooks were deep in their recipe, toiling away in a room tightly packed with equipment. In one corner, an articulated arm selected and mixed ingredients, while another slid back and forth on a fixed track, working the ovens. A third was on plating duty, carefully shaking the contents of a crucible onto a dish. Gerbrand Ceder, a materials scientist at Lawrence Berkeley Lab and UC Berkeley, nodded approvingly as a robotic arm delicately pinched and capped an empty plastic vial--an especially tricky task, and one of his favorites to observe. "These guys can work all night," Ceder said, giving two of his grad students a wry look.