{mayi_des}
The ability to efficiently predict adsorption properties of zeolites can be of large benefit in accelerating the design process of novel materials. The existing configuration space for these materials is wide, while existing molecular simulation methods are computationally expensive. In this work, we propose a model which is 4 to 5 orders of magnitude faster at adsorption properties compared to molecular simulations. To validate the model, we generated datasets containing various aluminium configurations for the MOR, MFI, RHO and ITW zeolites along with their heat of adsorptions and Henry coefficients for CO$_2$, obtained from Monte Carlo simulations. The predictions obtained from the Machine Learning model are in agreement with the values obtained from the Monte Carlo simulations, confirming that the model can be used for property prediction. Furthermore, we show that the model can be used for identifying adsorption sites. Finally, we evaluate the capability of our model for generating novel zeolite configurations by using it in combination with a genetic algorithm.
Denoising diffusion models have recently gained prominence as powerful tools for a variety of image generation and manipulation tasks. Building on this, we propose a novel tool for real-time editing of images that provides users with fine-grained region-targeted supervision in addition to existing prompt-based controls. Our novel editing technique, termed Layered Diffusion Brushes, leverages prompt-guided and region-targeted alteration of intermediate denoising steps, enabling precise modifications while maintaining the integrity and context of the input image. We provide an editor based on Layered Diffusion Brushes modifications, which incorporates well-known image editing concepts such as layer masks, visibility toggles, and independent manipulation of layers; regardless of their order. Our system renders a single edit on a 512x512 image within 140 ms using a high-end consumer GPU, enabling real-time feedback and rapid exploration of candidate edits. We validated our method and editing system through a user study involving both natural images (using inversion) and generated images, showcasing its usability and effectiveness compared to existing techniques such as InstructPix2Pix and Stable Diffusion Inpainting for refining images. Our approach demonstrates efficacy across a range of tasks, including object attribute adjustments, error correction, and sequential prompt-based object placement and manipulation, demonstrating its versatility and potential for enhancing creative workflows.
The goal of this project is to design a digital dice that displays dice numbers in real-time. The number is generated by a pseudo-random number generator (PRNG) using XORshift algorithm that is implemented in Verilog HDL on an FPGA. The digital dice is equipped with tilt sensor, display, power management circuit, and rechargeable battery hosted in a 3D printed dice casing. By shaking the digital dice, the tilt sensor signal produces a seed for the PRNG. This digital dice demonstrates a set of possible random numbers of 2, 4, 6, 8, 10, 12, 20, 100 that simulate the number of dice sides. The kit is named SUTDicey.
The integration of path reasoning with language modeling in recommender systems has shown promise for enhancing explainability but often struggles with the authenticity of the explanations provided. Traditional models modify their architecture to produce entities and relations alternately--for example, employing separate heads for each in the model--which does not ensure the authenticity of paths reflective of actual Knowledge Graph (KG) connections. This misalignment can lead to user distrust due to the generation of corrupted paths. Addressing this, we introduce PEARLM (Path-based Explainable-Accurate Recommender based on Language Modelling), which innovates with a Knowledge Graph Constraint Decoding (KGCD) mechanism. This mechanism ensures zero incidence of corrupted paths by enforcing adherence to valid KG connections at the decoding level, agnostic of the underlying model architecture. By integrating direct token embedding learning from KG paths, PEARLM not only guarantees the generation of plausible and verifiable explanations but also highly enhances recommendation accuracy. We validate the effectiveness of our approach through a rigorous empirical assessment, employing a newly proposed metric that quantifies the integrity of explanation paths. Our results demonstrate a significant improvement over existing methods, effectively eliminating the generation of inaccurate paths and advancing the state-of-the-art in explainable recommender systems.
We propose a novel mechanism of defining data structures using intrinsic definitions that avoids recursion and instead utilizes monadic maps satisfying local conditions. We show that intrinsic definitions are a powerful mechanism that can capture a variety of data structures naturally. We show that they also enable a predictable verification methodology that allows engineers to write ghost code to update monadic maps and perform verification using reduction to decidable logics. We evaluate our methodology using Boogie and prove a suite of data structure manipulating programs correct.
The natural interaction between robots and pedestrians in the process of autonomous navigation is crucial for the intelligent development of mobile robots, which requires robots to fully consider social rules and guarantee the psychological comfort of pedestrians. Among the research results in the field of robotic path planning, the learning-based socially adaptive algorithms have performed well in some specific human-robot interaction environments. However, human-robot interaction scenarios are diverse and constantly changing in daily life, and the generalization of robot socially adaptive path planning remains to be further investigated. In order to address this issue, this work proposes a new socially adaptive path planning algorithm by combining the generative adversarial network (GAN) with the Optimal Rapidly-exploring Random Tree (RRT*) navigation algorithm. Firstly, a GAN model with strong generalization performance is proposed to adapt the navigation algorithm to more scenarios. Secondly, a GAN model based Optimal Rapidly-exploring Random Tree navigation algorithm (GAN-RRT*) is proposed to generate paths in human-robot interaction environments. Finally, we propose a socially adaptive path planning framework named GAN-RTIRL, which combines the GAN model with Rapidly-exploring random Trees Inverse Reinforcement Learning (RTIRL) to improve the homotopy rate between planned and demonstration paths. In the GAN-RTIRL framework, the GAN-RRT* path planner can update the GAN model from the demonstration path. In this way, the robot can generate more anthropomorphic paths in human-robot interaction environments and has stronger generalization in more complex environments. Experimental results reveal that our proposed method can effectively improve the anthropomorphic degree of robot motion planning and the homotopy rate between planned and demonstration paths.
We explore the possibility of accelerating the formal verification of classical programs with a quantum computer. A common source of security flaws stems from the existence of common programming errors like use after free, null-pointer dereference, or division by zero. To aid in the discovery of such errors, we try to verify that no such flaws exist. In our approach, for some code snippet and undesired behaviour, a SAT instance is generated, which is satisfiable precisely if the behavior is present in the code. It is in turn converted to an optimization problem, that is solved on a quantum computer. This approach holds the potential of an asymptotically polynomial speedup. Minimal examples of common errors, like out-of-bounds and overflows, but also synthetic instances with special properties, specific number of solutions, or structure, are tested with different solvers and tried on a quantum device. We use the near-standard Quantum Approximation Optimisation Algorithm, an application of the Grover algorithm, and the Quantum Singular Value Transformation to find the optimal solution, and with it a satisfying assignment.
We consider the problem of an autonomous agent equipped with multiple sensors, each with different sensing precision and energy costs. The agent's goal is to explore the environment and gather information subject to its resource constraints in unknown, partially observable environments. The challenge lies in reasoning about the effects of sensing and movement while respecting the agent's resource and dynamic constraints. We formulate the problem as a trajectory optimization problem and solve it using a projection-based trajectory optimization approach where the objective is to reduce the variance of the Gaussian process world belief. Our approach outperforms previous approaches in long horizon trajectories by achieving an overall variance reduction of up to 85% and reducing the root-mean square error in the environment belief by 50%. This approach was developed in support of rover path planning for the NASA VIPER Mission.
Deep learning models for multimodal expression recognition have reached remarkable performance in controlled laboratory environments because of their ability to learn complementary and redundant semantic information. However, these models struggle in the wild, mainly because of the unavailability and quality of modalities used for training. In practice, only a subset of the training-time modalities may be available at test time. Learning with privileged information enables models to exploit data from additional modalities that are only available during training. State-of-the-art knowledge distillation (KD) methods have been proposed to distill information from multiple teacher models (each trained on a modality) to a common student model. These privileged KD methods typically utilize point-to-point matching, yet have no explicit mechanism to capture the structural information in the teacher representation space formed by introducing the privileged modality. Experiments were performed on two challenging problems - pain estimation on the Biovid dataset (ordinal classification) and arousal-valance prediction on the Affwild2 dataset (regression). Results show that our proposed method can outperform state-of-the-art privileged KD methods on these problems. The diversity among modalities and fusion architectures indicates that PKDOT is modality- and model-agnostic.
Conventional mechanical design paradigms rely on experts systematically refining concepts through experience-guided modification and FEA to meet specific requirements. However, this approach can be time-consuming and heavily dependent on prior knowledge and experience. While numerous machine learning models have been developed to streamline this intensive and expert-driven iterative process, these methods typically demand extensive training data and considerable computational resources. Furthermore, methods based on deep learning are usually restricted to the specific domains and tasks for which they were trained, limiting their applicability across different tasks. This creates a trade-off between the efficiency of automation and the demand for resources. In this study, we present a novel approach that integrates pre-trained LLMs with a FEM module. The FEM module evaluates each design and provides essential feedback, guiding the LLMs to continuously learn, plan, generate, and optimize designs without the need for domain-specific training. We demonstrate the effectiveness of our proposed framework in managing the iterative optimization of truss structures, showcasing its capability to reason about and refine designs according to structured feedback and criteria. Our results reveal that these LLM-based agents can successfully generate truss designs that comply with natural language specifications with a success rate of up to 90%, which varies according to the applied constraints. By employing prompt-based optimization techniques we show that LLM based agents exhibit optimization behavior when provided with solution-score pairs to iteratively refine designs to meet specifications. This ability of LLM agents to produce viable designs and optimize them based on their inherent reasoning capabilities highlights their potential to develop and implement effective design strategies autonomously.
Automatically creating the description of an image using any natural languages sentence like English is a very challenging task. It requires expertise of both image processing as well as natural language processing. This paper discuss about different available models for image captioning task. We have also discussed about how the advancement in the task of object recognition and machine translation has greatly improved the performance of image captioning model in recent years. In addition to that we have discussed how this model can be implemented. In the end, we have also evaluated the performance of model using standard evaluation matrices.