An important aspect in the development of small molecules as drugs or agro-chemicals is their systemic availability after intravenous and oral administration.The prediction of the systemic availability from the chemical structure of a poten-tial candidate is highly desirable, as it allows to focus the drug or agrochemicaldevelopment on compounds with a favorable kinetic profile. However, such pre-dictions are challenging as the availability is the result of the complex interplaybetween molecular properties, biology and physiology and training data is rare.In this work we improve the hybrid model developed earlier [34]. We reducethe median fold change error for the total oral exposure from 2.85 to 2.35 andfor intravenous administration from 1.95 to 1.62. This is achieved by trainingon a larger data set, improving the neural network architecture as well as theparametrization of mechanistic model. Further, we extend our approach to predictadditional endpoints and to handle different covariates, like sex and dosage form.In contrast to a pure machine learning model, our model is able to predict newend points on which it has not been trained. We demonstrate this feature by1predicting the exposure over the first 24h, while the model has only been trainedon the total exposure.
Generalized spatial modulation (GSM) is a novel multiple-antenna technique offering flexibility among spectral efficiency, energy efficiency, and the cost of RF chains. In this paper, a novel class of sequence sets, called enhanced cross Zcomplementary set (E-CZCS), is proposed for efficient training sequence design in broadband GSM systems. Specifically, an E-CZCS consists of multiple CZCSs possessing front-end and tail-end zero-correlation zones (ZCZs), whereby any two distinct CZCSs have a tail-end ZCZ when a novel type of cross-channel aperiodic correlation sums is considered. The theoretical upper bound on the ZCZ width is first derived, upon which optimal E-CZCSs with flexible parameters are constructed. For optimal channel estimation over frequency-selective channels, we introduce and evaluate a novel GSM training framework employing the proposed E-CZCSs.
This manuscript enriches the framework of continuous normalizing flows (CNFs) within causal inference, primarily to augment the geometric properties of parametric submodels used in targeted maximum likelihood estimation (TMLE). By introducing an innovative application of CNFs, we construct a refined series of parametric submodels that enable a directed interpolation between the prior distribution $p_0$ and the empirical distribution $p_1$. This proposed methodology serves to optimize the semiparametric efficiency bound in causal inference by orchestrating CNFs to align with Wasserstein gradient flows. Our approach not only endeavors to minimize the mean squared error in the estimation but also imbues the estimators with geometric sophistication, thereby enhancing robustness against misspecification. This robustness is crucial, as it alleviates the dependence on the standard $n^{\frac{1}{4}}$ rate for a doubly-robust perturbation direction in TMLE. By incorporating robust optimization principles and differential geometry into the estimators, the developed geometry-aware CNFs represent a significant advancement in the pursuit of doubly robust causal inference.
Semantic part segmentation provides an intricate and interpretable understanding of an object, thereby benefiting numerous downstream tasks. However, the need for exhaustive annotations impedes its usage across diverse object types. This paper focuses on learning part segmentation from synthetic animals, leveraging the Skinned Multi-Animal Linear (SMAL) models to scale up existing synthetic data generated by computer-aided design (CAD) animal models. Compared to CAD models, SMAL models generate data with a wider range of poses observed in real-world scenarios. As a result, our first contribution is to construct a synthetic animal dataset of tigers and horses with more pose diversity, termed Synthetic Animal Parts (SAP). We then benchmark Syn-to-Real animal part segmentation from SAP to PartImageNet, namely SynRealPart, with existing semantic segmentation domain adaptation methods and further improve them as our second contribution. Concretely, we examine three Syn-to-Real adaptation methods but observe relative performance drop due to the innate difference between the two tasks. To address this, we propose a simple yet effective method called Class-Balanced Fourier Data Mixing (CB-FDM). Fourier Data Mixing aligns the spectral amplitudes of synthetic images with real images, thereby making the mixed images have more similar frequency content to real images. We further use Class-Balanced Pseudo-Label Re-Weighting to alleviate the imbalanced class distribution. We demonstrate the efficacy of CB-FDM on SynRealPart over previous methods with significant performance improvements. Remarkably, our third contribution is to reveal that the learned parts from synthetic tiger and horse are transferable across all quadrupeds in PartImageNet, further underscoring the utility and potential applications of animal part segmentation.
Due to its conceptual simplicity and generality, compressive neural representation has emerged as a promising alternative to traditional compression methods for managing massive volumetric datasets. The current practice of neural compression utilizes a single large multilayer perceptron (MLP) to encode the global volume, incurring slow training and inference. This paper presents an efficient compressive neural representation (ECNR) solution for time-varying data compression, utilizing the Laplacian pyramid for adaptive signal fitting. Following a multiscale structure, we leverage multiple small MLPs at each scale for fitting local content or residual blocks. By assigning similar blocks to the same MLP via size uniformization, we enable balanced parallelization among MLPs to significantly speed up training and inference. Working in concert with the multiscale structure, we tailor a deep compression strategy to compact the resulting model. We show the effectiveness of ECNR with multiple datasets and compare it with state-of-the-art compression methods (mainly SZ3, TTHRESH, and neurcomp). The results position ECNR as a promising solution for volumetric data compression.
We propose to extract meaning representations from autoregressive language models by considering the distribution of all possible trajectories extending an input text. This strategy is prompt-free, does not require fine-tuning, and is applicable to any pre-trained autoregressive model. Moreover, unlike vector-based representations, distribution-based representations can also model asymmetric relations (e.g., direction of logical entailment, hypernym/hyponym relations) by using algebraic operations between likelihood functions. These ideas are grounded in distributional perspectives on semantics and are connected to standard constructions in automata theory, but to our knowledge they have not been applied to modern language models. We empirically show that the representations obtained from large models align well with human annotations, outperform other zero-shot and prompt-free methods on semantic similarity tasks, and can be used to solve more complex entailment and containment tasks that standard embeddings cannot handle. Finally, we extend our method to represent data from different modalities (e.g., image and text) using multimodal autoregressive models. Our code is available at: //github.com/tianyu139/meaning-as-trajectories
We consider a panel data analysis to examine the heterogeneity in treatment effects with respect to a pre-treatment covariate of interest in the staggered difference-in-differences setting of Callaway and Sant'Anna (2021). Under standard identification conditions, a doubly robust estimand conditional on the covariate identifies the group-time conditional average treatment effect given the covariate. Focusing on the case of a continuous covariate, we propose a three-step estimation procedure based on nonparametric local polynomial regressions and parametric estimation methods. Using uniformly valid distributional approximation results for empirical processes and multiplier bootstrapping, we develop doubly robust inference methods to construct uniform confidence bands for the group-time conditional average treatment effect function. The accompanying R package didhetero allows for easy implementation of the proposed methods.
Moving object segmentation (MOS) in dynamic scenes is challenging for autonomous driving, especially for sequences obtained from moving ego vehicles. Most state-of-the-art methods leverage motion cues obtained from optical flow maps. However, since these methods are often based on optical flows that are pre-computed from successive RGB frames, this neglects the temporal consideration of events occurring within inter-frame and limits the practicality of these methods in real-life situations. To address these limitations, we propose to exploit event cameras for better video understanding, which provide rich motion cues without relying on optical flow. To foster research in this area, we first introduce a novel large-scale dataset called DSEC-MOS for moving object segmentation from moving ego vehicles. Subsequently, we devise EmoFormer, a novel network able to exploit the event data. For this purpose, we fuse the event prior with spatial semantic maps to distinguish moving objects from the static background, adding another level of dense supervision around our object of interest - moving ones. Our proposed network relies only on event data for training but does not require event input during inference, making it directly comparable to frame-only methods in terms of efficiency and more widely usable in many application cases. An exhaustive comparison with 8 state-of-the-art video object segmentation methods highlights a significant performance improvement of our method over all other methods. Project Page: //github.com/ZZY-Zhou/DSEC-MOS.
Interstitial diffusion is a pivotal process that governs the phase stability and irradiation response of materials in non-equilibrium conditions. In this work, we study sluggish and chemically-biased interstitial diffusion in Fe-Ni concentrated solid solution alloys (CSAs) by combining machine learning (ML) and kinetic Monte Carlo (kMC), where ML is used to accurately and efficiently predict the migration energy barriers on-the-fly. The ML-kMC reproduces the diffusivity that was reported by molecular dynamics results at high temperatures. With this powerful tool, we find that the observed sluggish diffusion and the "Ni-Ni-Ni"-biased diffusion in Fe-Ni alloys are ascribed to a unique "Barrier Lock" mechanism, whereas the "Fe-Fe-Fe"-biased diffusion is influenced by a "Component Dominance" mechanism. Inspired by the mentioned mechanisms, a practical AvgS-kMC method is proposed for conveniently and swiftly determining interstitial-mediated diffusivity by only relying on the mean energy barriers of migration patterns. Combining the AvgS-kMC with the differential evolutionary algorithm, an inverse design strategy for optimizing sluggish diffusion properties is applied to emphasize the crucial role of favorable migration patterns.
Face recognition technology has advanced significantly in recent years due largely to the availability of large and increasingly complex training datasets for use in deep learning models. These datasets, however, typically comprise images scraped from news sites or social media platforms and, therefore, have limited utility in more advanced security, forensics, and military applications. These applications require lower resolution, longer ranges, and elevated viewpoints. To meet these critical needs, we collected and curated the first and second subsets of a large multi-modal biometric dataset designed for use in the research and development (R&D) of biometric recognition technologies under extremely challenging conditions. Thus far, the dataset includes more than 350,000 still images and over 1,300 hours of video footage of approximately 1,000 subjects. To collect this data, we used Nikon DSLR cameras, a variety of commercial surveillance cameras, specialized long-rage R&D cameras, and Group 1 and Group 2 UAV platforms. The goal is to support the development of algorithms capable of accurately recognizing people at ranges up to 1,000 m and from high angles of elevation. These advances will include improvements to the state of the art in face recognition and will support new research in the area of whole-body recognition using methods based on gait and anthropometry. This paper describes methods used to collect and curate the dataset, and the dataset's characteristics at the current stage.
In pace with developments in the research field of artificial intelligence, knowledge graphs (KGs) have attracted a surge of interest from both academia and industry. As a representation of semantic relations between entities, KGs have proven to be particularly relevant for natural language processing (NLP), experiencing a rapid spread and wide adoption within recent years. Given the increasing amount of research work in this area, several KG-related approaches have been surveyed in the NLP research community. However, a comprehensive study that categorizes established topics and reviews the maturity of individual research streams remains absent to this day. Contributing to closing this gap, we systematically analyzed 507 papers from the literature on KGs in NLP. Our survey encompasses a multifaceted review of tasks, research types, and contributions. As a result, we present a structured overview of the research landscape, provide a taxonomy of tasks, summarize our findings, and highlight directions for future work.