We present Cephalo, a series of multimodal vision large language models (V-LLMs) designed for materials science applications, integrating visual and linguistic data for enhanced understanding. A key innovation of Cephalo is its advanced dataset generation method. Cephalo is trained on integrated image and text data from thousands of scientific papers and science-focused Wikipedia data demonstrates can interpret complex visual scenes, generate precise language descriptions, and answer queries about images effectively. The combination of a vision encoder with an autoregressive transformer supports multimodal natural language understanding, which can be coupled with other generative methods to create an image-to-text-to-3D pipeline. To develop more capable models from smaller ones, we report both mixture-of-expert methods and model merging. We examine the models in diverse use cases that incorporate biological materials, fracture and engineering analysis, protein biophysics, and bio-inspired design based on insect behavior. Generative applications include bio-inspired designs, including pollen-inspired architected materials, as well as the synthesis of bio-inspired material microstructures from a photograph of a solar eclipse. Additional model fine-tuning with a series of molecular dynamics results demonstrate Cephalo's enhanced capabilities to accurately predict statistical features of stress and atomic energy distributions, as well as crack dynamics and damage in materials.

Machine-learning models consist of kernels, which are algorithms applying operations on tensors -- data indexed by a linear combination of natural numbers. Examples of kernels include convolutions, transpositions, and vectorial products. There are many ways to implement a kernel. These implementations form the kernel's optimization space. Kernel scheduling is the problem of finding the best implementation, given an objective function -- typically execution speed. Kernel optimizers such as Ansor, Halide, and AutoTVM solve this problem via search heuristics, which combine two phases: exploration and exploitation. The first step evaluates many different kernel optimization spaces. The latter tries to improve the best implementations by investigating a kernel within the same space. For example, Ansor combines kernel generation through sketches for exploration and leverages an evolutionary algorithm to exploit the best sketches. In this work, we demonstrate the potential to reduce Ansor's search time while enhancing kernel quality by incorporating Droplet Search, an AutoTVM algorithm, into Ansor's exploration phase. The approach involves limiting the number of samples explored by Ansor, selecting the best, and exploiting it with a coordinate descent algorithm. By applying this approach to the first 300 kernels that Ansor generates, we usually obtain better kernels in less time than if we let Ansor analyze 10,000 kernels. This result has been replicated in 20 well-known deep-learning models (AlexNet, ResNet, VGG, DenseNet, etc.) running on four architectures: an AMD Ryzen 7 (x86), an NVIDIA A100 tensor core, an NVIDIA RTX 3080 GPU, and an ARM A64FX. A patch with this combined approach was approved in Ansor in February 2024. As evidence of the generality of this search methodology, a similar patch, achieving equally good results, was submitted to TVM's MetaSchedule in June 2024.

Accurate estimate of long-term risk is critical for safe decision-making, but sampling from rare risk events and long-term trajectories can be prohibitively costly. Risk gradient can be used in many first-order techniques for learning and control methods, but gradient estimate is difficult to obtain using Monte Carlo (MC) methods because the infinitesimal divisor may significantly amplify sampling noise. Motivated by this gap, we propose an efficient method to evaluate long-term risk probabilities and their gradients using short-term samples without sufficient risk events. We first derive that four types of long-term risk probability are solutions of certain partial differential equations (PDEs). Then, we propose a physics-informed learning technique that integrates data and physics information (aforementioned PDEs). The physics information helps propagate information beyond available data and obtain provable generalization beyond available data, which in turn enables long-term risk to be estimated using short-term samples of safe events. Finally, we demonstrate in simulation that the proposed technique has improved sample efficiency, generalizes well to unseen regions, and adapts to changing system parameters.

Compared to physics-based computational manufacturing, data-driven models such as machine learning (ML) are alternative approaches to achieve smart manufacturing. However, the data-driven ML's "black box" nature has presented a challenge to interpreting its outcomes. On the other hand, governing physical laws are not effectively utilized to develop data-efficient ML algorithms. To leverage the advantages of ML and physical laws of advanced manufacturing, this paper focuses on the development of a physics-informed machine learning (PIML) model by integrating neural networks and physical laws to improve model accuracy, transparency, and generalization with case studies in laser metal deposition (LMD).

Thanks to recent advancements in accelerating non-linear model predictive control (NMPC), it is now feasible to deploy whole-body NMPC at real-time rates for humanoid robots. However, enforcing inequality constraints in real time for such high-dimensional systems remains challenging due to the need for additional iterations. This paper presents an implementation of whole-body NMPC for legged robots that provides low-accuracy solutions to NMPC with general equality and inequality constraints. Instead of aiming for highly accurate optimal solutions, we leverage the alternating direction method of multipliers to rapidly provide low-accuracy solutions to quadratic programming subproblems. Our extensive simulation results indicate that real robots often cannot benefit from highly accurate solutions due to dynamics discretization errors, inertial modeling errors and delays. We incorporate control barrier functions (CBFs) at the initial timestep of the NMPC for the self-collision constraints, resulting in up to a 26-fold reduction in the number of self-collisions without adding computational burden. The controller is reliably deployed on hardware at 90 Hz for a problem involving 32 timesteps, 2004 variables, and 3768 constraints. The NMPC delivers sufficiently accurate solutions, enabling the MIT Humanoid to plan complex crossed-leg and arm motions that enhance stability when walking and recovering from significant disturbances.

Graph neural networks (GNNs) have been shown to be astonishingly capable models for molecular property prediction, particularly as surrogates for expensive density functional theory calculations of relaxed energy for novel material discovery. However, one limitation of GNNs in this context is the lack of useful uncertainty prediction methods, as this is critical to the material discovery pipeline. In this work, we show that uncertainty quantification for relaxed energy calculations is more complex than uncertainty quantification for other kinds of molecular property prediction, due to the effect that structure optimizations have on the error distribution. We propose that distribution-free techniques are more useful tools for assessing calibration, recalibrating, and developing uncertainty prediction methods for GNNs performing relaxed energy calculations. We also develop a relaxed energy task for evaluating uncertainty methods for equivariant GNNs, based on distribution-free recalibration and using the Open Catalyst Project dataset. We benchmark a set of popular uncertainty prediction methods on this task, and show that latent distance methods, with our novel improvements, are the most well-calibrated and economical approach for relaxed energy calculations. Finally, we demonstrate that our latent space distance method produces results which align with our expectations on a clustering example, and on specific equation of state and adsorbate coverage examples from outside the training dataset.

Natural gas demand is a crucial factor for predicting natural gas prices and thus has a direct influence on the power system. However, existing methods face challenges in assessing the impact of shocks, such as the outbreak of the Russian-Ukrainian war. In this context, we apply deep neural network-based Granger causality to identify important drivers of natural gas demand. Furthermore, the resulting dependencies are used to construct a counterfactual case without the outbreak of the war, providing a quantifiable estimate of the overall effect of the shock on various German energy sectors. The code and dataset are available at https://github.com/bonaldli/CausalEnergy.

Model predictive control (MPC) has played a more crucial role in various robotic control tasks, but its high computational requirements are concerning, especially for nonlinear dynamical models. This paper presents a $\textbf{la}$tent $\textbf{l}$inear $\textbf{q}$uadratic $\textbf{r}$egulator (LaLQR) that maps the state space into a latent space, on which the dynamical model is linear and the cost function is quadratic, allowing the efficient application of LQR. We jointly learn this alternative system by imitating the original MPC. Experiments show LaLQR's superior efficiency and generalization compared to other baselines.

Abstract--The steam drum water level is a critical parameter that directly impacts the safety and efficiency of power plant operations. There is usually physical information behind the complex interrelations: for I. Proper control of drum level is essential for B's outlet are shared via a same parent pipe; thus, their ensuring continuous steam production while adhering to safety outlet pressures are always in the same trend. However, achieving precise control of drum level to understand all the variables causal interrelation is critical to is a challenging task due to various process disturbances and predict the final drum level. Traditionally, control Moreover, given the long reaction chain, for example, strategies for drum level regulation have relied on feedback increasing pump A's inlet flow will take a long delay to be and feedforward control techniques, often employing Proportional reflected in the increasing drum level (usually the delay will Integral Derivative (PID [1]) controllers in conjunction be around 100 seconds and it varies to different variables and with rule-based feedforward controllers. While these strategies different boiler plant), so when predicting, pump A's inlet flow have been effective to some extent, they often struggle to at time step t should be used to predict the drum level at time adapt to changing operating conditions and fail to capture the step t + t In recent years, there has been a growing interest in In this study, we aim to develop a data-driven model leveraging advanced deep-learning techniques to predict the based on Transformer architecture for predicting drum level future drum level, which enhances the PID via feedforward variations in steam boilers.

The present study aims to extend the novel physics-informed machine learning approach, specifically the neural-integrated meshfree (NIM) method, to model finite-strain problems characterized by nonlinear elasticity and large deformations. To this end, the hyperelastic material models are integrated into the loss function of the NIM method by employing a consistent local variational formulation. Thanks to the inherent differentiable programming capabilities, NIM can circumvent the need for derivation of Newton-Raphson linearization of the variational form and the resulting tangent stiffness matrix, typically required in traditional numerical methods. Additionally, NIM utilizes a hybrid neural-numerical approximation encoded with partition-of-unity basis functions, coined NeuroPU, to effectively represent the displacement and streamline the training process. NeuroPU can also be used for approximating the unknown material fields, enabling NIM a unified framework for both forward and inverse modeling. For the imposition of displacement boundary conditions, this study introduces a new approach based on singular kernel functions into the NeuroPU approximation, leveraging its unique feature that allows for customized basis functions. Numerical experiments demonstrate the NIM method's capability in forward hyperelasticity modeling, achieving desirable accuracy, with errors among $10^{-3} \sim 10^{-5}$ in the relative $L_2$ norm, comparable to the well-established finite element solvers. Furthermore, NIM is applied to address the complex task of identifying heterogeneous mechanical properties of hyperelastic materials from strain data, validating its effectiveness in the inverse modeling of nonlinear materials. To leverage GPU acceleration, NIM is fully implemented on the JAX deep learning framework in this study, utilizing the accelerator-oriented array computation capabilities offered by JAX.