Gaussian, an approach known as denoising score matching [10-12]. In the context of molecule generation, the score is The combinatorial scaling of the available chemical closely related to atomic forces. Consider training data space with molecule size is one of the main challenges that comprise configurations sampled using molecular in the design of new molecules and materials. Generative dynamics or other methods from an underlying Boltzmann modelling aims to solve this by directly proposing distribution, x exp ( βU(x)) /Z. Here, x = structures with desirable properties, without exhaustively {r, z} is a set that represents a molecule, with r the enumerating and screening candidates. Recently, atomic positions and z the chemical elements, U(x) the diffusion-based models have achieved impressive results potential energy, β the inverse temperature, and Z the in molecular docking [1] and generation of linkers [2], partition function. In this case, when the elements z drug-like molecules [3, 4] and crystal structures [5, 6]. are fixed, the score of the data distribution s(x, 0) corresponds Diffusion models are trained to reverse a stochastic to the atomic force (defined as the negative gradient noising process, which gradually corrupts samples of of the potential energy) up to a multiplicative constant: training data until they are indistinguishable from samples drawn from an uninformative prior distribution, such as a standard Gaussian [7-9].

Incremental learning (IL) is essential to realize the human-level intelligence in the neural network. However, existing IL scenarios and datasets are unqualified for assessing forgetting in PLMs, giving an illusion that PLMs do not suffer from catastrophic forgetting. To this end, we propose a challenging IL scenario called instance-incremental learning (IIL) and a novel dataset called Concept-1K, which supports an order of magnitude larger IL steps. Based on the experiments on Concept-1K, we reveal that billion-parameter PLMs still suffer from catastrophic forgetting, and the forgetting is affected by both model scale, pretraining, and buffer size. Furthermore, existing IL methods and a popular finetuning technique, LoRA, fail to achieve satisfactory performance. Our study provides a novel scenario for future studies to explore the catastrophic forgetting of PLMs and encourage more powerful techniques to be designed for alleviating the forgetting in PLMs. The data, code and scripts are publicly available at https://github.com/zzz47zzz/pretrained-lm-for-incremental-learning.

Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. These potentials often use atomic cluster expansion or equivariant message passing with spherical harmonics as basis functions. However, the dependence on Clebsch-Gordan coefficients for maintaining rotational symmetry leads to computational inefficiencies and redundancies. We propose an alternative: a Cartesian-coordinates-based atomic density expansion. This approach provides a complete description of atomic environments while maintaining interaction body orders. Additionally, we integrate low-dimensional embeddings of various chemical elements and inter-atomic message passing. The resulting potential, named Cartesian Atomic Cluster Expansion (CACE), exhibits good accuracy, stability, and generalizability. We validate its performance in diverse systems, including bulk water, small molecules, and 25-element high-entropy alloys.

Automated and autonomous industrial inspection is a longstanding research field, driven by the necessity to enhance safety and efficiency within industrial settings. In addressing this need, we introduce an autonomously navigating robotic system designed for comprehensive plant inspection. This innovative system comprises a robotic platform equipped with a diverse array of sensors integrated to facilitate the detection of various process and infrastructure parameters. These sensors encompass optical (LiDAR, Stereo, UV/IR/RGB cameras), olfactory (electronic nose), and acoustic (microphone array) capabilities, enabling the identification of factors such as methane leaks, flow rates, and infrastructural anomalies. The proposed system underwent individual evaluation at a wastewater treatment site within a chemical plant, providing a practical and challenging environment for testing. The evaluation process encompassed key aspects such as object detection, 3D localization, and path planning. Furthermore, specific evaluations were conducted for optical methane leak detection and localization, as well as acoustic assessments focusing on pump equipment and gas leak localization.

We introduce Language Feedback Models (LFMs) that identify desirable behaviour - actions that help achieve tasks specified in the instruction - for imitation learning in instruction following. To train LFMs, we obtain feedback from Large Language Models (LLMs) on visual trajectories verbalized to language descriptions. First, by using LFMs to identify desirable behaviour to imitate, we improve in task-completion rate over strong behavioural cloning baselines on three distinct language grounding environments (Touchdown, ScienceWorld, and ALFWorld). Second, LFMs outperform using LLMs as experts to directly predict actions, when controlling for the number of LLM output tokens. Third, LFMs generalize to unseen environments, improving task-completion rate by 3.5-12.0% through one round of adaptation. Finally, LFM can be modified to provide human-interpretable feedback without performance loss, allowing human verification of desirable behaviour for imitation learning.

Self-alignment is an effective way to reduce the cost of human annotation while ensuring promising model capability. However, most current methods complete the data collection and training steps in a single round, which may overlook the continuously improving ability of self-aligned models. This gives rise to a key query: What if we do multi-time bootstrapping self-alignment? Does this strategy enhance model performance or lead to rapid degradation? In this paper, our pioneering exploration delves into the impact of bootstrapping self-alignment on large language models. Our findings reveal that bootstrapping self-alignment markedly surpasses the single-round approach, by guaranteeing data diversity from in-context learning. To further exploit the capabilities of bootstrapping, we investigate and adjust the training order of data, which yields improved performance of the model. Drawing on these findings, we propose Step-On-Feet Tuning (SOFT) which leverages model's continuously enhanced few-shot ability to boost zero or one-shot performance. Based on easy-to-hard training recipe, we propose SOFT+ which further boost self-alignment's performance. Our experiments demonstrate the efficiency of SOFT (SOFT+) across various classification and generation tasks, highlighting the potential of bootstrapping self-alignment on continually enhancing model alignment performance.

Acute compartment syndrome (ACS) is an orthopedic emergency, caused by elevated pressure within a muscle compartment, that leads to permanent tissue damage and eventually death. Diagnosis of ACS relies heavily on patient-reported symptoms, a method that is clinically unreliable and often supplemented with invasive intracompartmental pressure measurements that can malfunction in motion settings. This study proposes an objective and noninvasive diagnostic for ACS. The device detects ACS through a random forest machine learning model that uses surrogate pressure readings from force-sensitive resistors (FSRs) placed on the skin. To validate the diagnostic, a data set containing FSR measurements and the corresponding simulated intracompartmental pressure was created for motion and motionless scenarios. The diagnostic achieved up to 98% accuracy. The device excelled in key performance metrics, including sensitivity and specificity, with a statistically insignificant performance difference in motion present cases. Manufactured for 73 USD, our device may be a cost-effective solution. These results demonstrate the potential of noninvasive ACS diagnostics to meet clinical accuracy standards in real world settings.

These equations are derived from fundamental principles and mechanistic laws, such as the physical laws in thermodynamics and transport phenomena. High-fidelity models with these equations can serve as digital representations of the physical systems in the real world. However, the physically accurate representation is accompanied by a heightened mathematical complexity that elevates the computational expense of simulation. This impedes the use of high-fidelity physical models especially in applications where it is essential to simulate a system repeatedly in a timely manner. To efficiently generate simulation outputs, data-driven approaches have sought to substitute a high-fidelity physical model with a surrogate model (Misener and Biegler, 2023; Bhosekar and Ierapetritou, 2018; Bradley et al., 2022; Williams and Cremaschi, 2021), A surrogate model stands for a reducedorder model that aims for a computationally efficient approximation at the cost of a certain level of accuracy. This approach provides a more practical means of inferring a system's responses under a great variety of conditions.

The precise prediction of molecular properties is essential for advancements in drug development, particularly in virtual screening and compound optimization. The recent introduction of numerous deep learning-based methods has shown remarkable potential in enhancing molecular property prediction (MPP), especially improving accuracy and insights into molecular structures. Yet, two critical questions arise: does the integration of domain knowledge augment the accuracy of molecular property prediction and does employing multi-modal data fusion yield more precise results than unique data source methods? To explore these matters, we comprehensively review and quantitatively analyze recent deep learning methods based on various benchmarks. We discover that integrating molecular information will improve both MPP regression and classification tasks by upto 3.98% and 1.72%, respectively. We also discover that the utilizing 3-dimensional information with 1-dimensional and 2-dimensional information simultaneously can substantially enhance MPP upto 4.2%. The two consolidated insights offer crucial guidance for future advancements in drug discovery.

The study of energetics necessarily involves numerous scientific domains, spanning shock physics and detonation science, fluid dynamics, material science, thermodynamics, and chemical synthesis. The plethora of sub-disciplines of math, physics, chemistry, and engineering pose a challenge to practitioners who would wish to amass an expertise of energetics. Furthermore, maintaining awareness of advancements in energetics research is complicated by the exponential rate at which new research is published across scientific disciplines, including energetics. Thus, the development of automated and intelligent approaches for extracting knowledge from papers, reports, textbooks, and patents related to energetics could aid researchers and accelerate progress in energetics science. Natural Language Processing (NLP) is a sub-field of linguistics, computer science, and Machine Learning (ML) involving the interactions between computers and human (natural) languages. NLP techniques are used to analyze and generate human language, allowing computers to read, interpret, and understand text and speech. In the context of energetics research, NLP can be used to analyze large volumes of textual data, such as scientific papers, technical reports, and patents, in order to extract relevant information about the concepts that underlie and explain energetics phenomenon. Furthermore, NLP can enable natural language understanding that could be further applied to text mining journal articles and performing numerous natural language tasks such as classification, summarization, and recommendation. Overall, the use of NLP in energetics research has the potential to enhance our understanding of energetic materials and phenomenon, and assist in the development novel propellants, explosives, and pyrotechnics.