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Grokking (machine learning)

In machine learning, grokking, or delayed generalization, is a phenomenon observed in some settings where a model abruptly transitions from overfitting (performing well only on training data) to generalizing (performing well on both training and test data), after many training iterations with little or no improvement on the held-out data. This contrasts with what is typically observed in machine learning, where generalization occurs gradually alongside improved performance on training data. == Origin == Grokking was introduced by OpenAI researcher Alethea Power and colleagues in the January 2022 paper "Grokking: Generalization Beyond Overfitting on Small Algorithmic Datasets". It is derived from the word grok coined by Robert Heinlein in his novel Stranger in a Strange Land. In ML research, "grokking" is not used as a synonym for "generalization"; rather, it names a sometimes-observed delayed‑generalization training phenomenon in which training and held‑out performance do not improve in tandem, and in which held‑out performance rises abruptly later. Authors also analyze the "grokking time", the epoch or step at which this transition occurs in those scenarios. == Interpretations == Grokking can be understood as a phase transition during the training process. In particular, recent work has shown that grokking may be due to a complexity phase transition in the model during training. While grokking has been thought of as largely a phenomenon of relatively shallow models, grokking has been observed in deep neural networks and non-neural models and is the subject of active research. One potential explanation is that the weight decay (a component of the loss function that penalizes higher values of the neural network parameters, also called regularization) slightly favors the general solution that involves lower weight values, but that is also harder to find. According to Neel Nanda, the process of learning the general solution may be gradual, even though the transition to the general solution occurs more suddenly later. Recent theories have hypothesized that grokking occurs when neural networks transition from a "lazy training" regime where the weights do not deviate far from initialization, to a "rich" regime where weights abruptly begin to move in task-relevant directions. Follow-up empirical and theoretical work has accumulated evidence in support of this perspective, and it offers a unifying view of earlier work as the transition from lazy to rich training dynamics is known to arise from properties of adaptive optimizers, weight decay, initial parameter weight norm, and more. This perspective is complementary to a unifying "pattern learning speeds" framework that links grokking and double descent; within this view, delayed generalization can arise across training time ("epoch‑wise") or across model size ("model‑wise"), and the authors report "model‑wise grokking".
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POP-11

POP-11 is a reflective, incrementally compiled programming language with many of the features of an interpreted language. It is the core language of the Poplog programming environment developed originally by the University of Sussex, and recently in the School of Computer Science at the University of Birmingham, which hosts the main Poplog website. POP-11 is an evolution of the language POP-2, developed in Edinburgh University, and features an open stack model (like Forth, among others). It is mainly procedural, but supports declarative language constructs, including a pattern matcher, and is mostly used for research and teaching in artificial intelligence, although it has features sufficient for many other classes of problems. It is often used to introduce symbolic programming techniques to programmers of more conventional languages like Pascal, who find POP syntax more familiar than that of Lisp. One of POP-11's features is that it supports first-class functions. POP-11 is the core language of the Poplog system. The availability of the compiler and compiler subroutines at run-time (a requirement for incremental compiling) gives it the ability to support a far wider range of extensions (including run-time extensions, such as adding new data-types) than would be possible using only a macro facility. This made it possible for (optional) incremental compilers to be added for Prolog, Common Lisp and Standard ML, which could be added as required to support either mixed language development or development in the second language without using any POP-11 constructs. This made it possible for Poplog to be used by teachers, researchers, and developers who were interested in only one of the languages. The most successful product developed in POP-11 was the Clementine data mining system, developed by ISL. After SPSS bought ISL, they renamed Clementine to SPSS Modeler and decided to port it to C++ and Java, and eventually succeeded with great effort, and perhaps some loss of the flexibility provided by the use of an AI language. POP-11 was for a time available only as part of an expensive commercial package (Poplog), but since about 1999 it has been freely available as part of the open-source software version of Poplog, including various added packages and teaching libraries. An online version of ELIZA using POP-11 is available at Birmingham. At the University of Sussex, David Young used POP-11 in combination with C and Fortran to develop a suite of teaching and interactive development tools for image processing and vision, and has made them available in the Popvision extension to Poplog. == Simple code examples == Here is an example of a simple POP-11 program: define Double(Source) -> Result; Source2 -> Result; enddefine; Double(123) => That prints out: 246 This one includes some list processing: define RemoveElementsMatching(Element, Source) -> Result; lvars Index; [[% for Index in Source do unless Index = Element or Index matches Element then Index; endunless; endfor; %]] -> Result; enddefine; RemoveElementsMatching("the", [[the cat sat on the mat]]) => ;;; outputs [[cat sat on mat]] RemoveElementsMatching("the", [[the cat] [sat on] the mat]) => ;;; outputs [[the cat] [sat on] mat] RemoveElementsMatching([[= cat]], [[the cat]] is a [[big cat]]) => ;;; outputs [[is a]] Examples using the POP-11 pattern matcher, which makes it relatively easy for students to learn to develop sophisticated list-processing programs without having to treat patterns as tree structures accessed by 'head' and 'tail' functions (CAR and CDR in Lisp), can be found in the online introductory tutorial. The matcher is at the heart of the SimAgent (sim_agent) toolkit. Some of the powerful features of the toolkit, such as linking pattern variables to inline code variables, would have been very difficult to implement without the incremental compiler facilities.
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Data annotation

Data annotation is the process of labeling or tagging relevant metadata within a dataset to enable machines to interpret the data accurately. The dataset can take various forms, including images, audio files, video footage, or text. == Applications == Data is a fundamental component in the development of artificial intelligence (AI). Training AI models, particularly in computer vision and natural language processing, requires large volumes of annotated data. Proper annotation ensures that machine learning algorithms can recognize patterns and make accurate predictions. Common types of data annotation include classification, bounding boxes, semantic segmentation, and keypoint annotation. Data annotation is used in AI-driven fields, including healthcare, autonomous vehicles, retail, security, and entertainment. By accurately labeling data, machine learning models can perform complex tasks such as object detection, sentiment analysis, and speech recognition with greater precision. This growing demand has led to the emergence of specialized sectors and platforms dedicated to AI training and human-in-the-loop workflows, which often utilize Reinforcement Learning from Human Feedback (RLHF) to refine model behavior. == In computer vision == === Image classification === Image classification, also known as image categorization, involves assigning predefined labels to images. Machine learning algorithms trained on classified images can later recognize objects and differentiate between categories. For instance, an AI model trained to recognize furniture styles can distinguish between Georgian and Rococo armchairs. === Semantic segmentation === Semantic segmentation assigns each pixel in an image to a specific class, such as trees, vehicles, humans, or buildings. This type of annotation enables machine learning models to differentiate objects by grouping similar pixels, allowing for a detailed understanding of an image. === Bounding boxes === Bounding box annotation involves drawing rectangular boxes around objects in an image. This technique is commonly used in autonomous driving, security surveillance, and retail analytics to detect and classify objects such as pedestrians, vehicles, and products on store shelves. === 3D cuboids === 3D cuboid annotation enhances traditional bounding boxes by adding depth, enabling models to predict an object's spatial orientation, movement, and size. This method is particularly useful for autonomous vehicles and robotics, where understanding object dimensions and depth is critical. === Polygonal annotation === For objects with irregular shapes, such as curved or multi-sided items, polygonal annotation provides more precise labeling than bounding boxes. This technique is often used in applications that require detailed object recognition, such as medical imaging or aerial mapping. === Keypoint annotation === Keypoint annotation marks specific points on an object, such as facial landmarks or body joints, to enable tracking and motion analysis. This method is widely used in facial recognition, emotion detection, sports analytics, and augmented reality applications.
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Automated machine learning

Automated machine learning (AutoML) is the process of automating the tasks of applying machine learning to real-world problems. It is the combination of automation and ML. AutoML potentially includes every stage from beginning with a raw dataset to building a machine learning model ready for deployment. AutoML was proposed as an artificial intelligence-based solution to the growing challenge of applying machine learning. The high degree of automation in AutoML aims to allow non-experts to make use of machine learning models and techniques without requiring them to become experts in machine learning. Automating the process of applying machine learning end-to-end additionally offers the advantages of producing simpler solutions, faster creation of those solutions, and models that often outperform hand-designed models. Common techniques used in AutoML include hyperparameter optimization, meta-learning and neural architecture search. == Comparison to the standard approach == In a typical machine learning application, practitioners have a set of input data points to be used for training. The raw data may not be in a form that all algorithms can be applied to. To make the data amenable for machine learning, an expert may have to apply appropriate data pre-processing, feature engineering, feature extraction, and feature selection methods. After these steps, practitioners must then perform algorithm selection and hyperparameter optimization to maximize the predictive performance of their model. If deep learning is used, the architecture of the neural network must also be chosen manually by the machine learning expert. Each of these steps may be challenging, resulting in significant hurdles to using machine learning. AutoML aims to simplify these steps for non-experts, and to make it easier for them to use machine learning techniques correctly and effectively. AutoML plays an important role within the broader approach of automating data science, which also includes challenging tasks such as data engineering, data exploration and model interpretation and prediction. == Targets of automation == Automated machine learning can target various stages of the machine learning process. Steps to automate are: Data preparation and ingestion (from raw data and miscellaneous formats) Column type detection; e.g., Boolean, discrete numerical, continuous numerical, or text Column intent detection; e.g., target/label, stratification field, numerical feature, categorical text feature, or free text feature Task detection; e.g., binary classification, regression, clustering, or ranking Feature engineering Feature selection Feature extraction Meta-learning and transfer learning Detection and handling of skewed data and/or missing values Model selection - choosing which machine learning algorithm to use, often including multiple competing software implementations Ensembling - a form of consensus where using multiple models often gives better results than any single model Hyperparameter optimization of the learning algorithm and featurization Neural architecture search Pipeline selection under time, memory, and complexity constraints Selection of evaluation metrics and validation procedures Problem checking Leakage detection Misconfiguration detection Analysis of obtained results Creating user interfaces and visualizations == Challenges and Limitations == There are a number of key challenges being tackled around automated machine learning. A big issue surrounding the field is referred to as "development as a cottage industry". This phrase refers to the issue in machine learning where development relies on manual decisions and biases of experts. This is contrasted to the goal of machine learning which is to create systems that can learn and improve from their own usage and analysis of the data. Basically, it's the struggle between how much experts should get involved in the learning of the systems versus how much freedom they should be giving the machines. However, experts and developers must help create and guide these machines to prepare them for their own learning. To create this system, it requires labor intensive work with knowledge of machine learning algorithms and system design. Additionally, other challenges include meta-learning and computational resource allocation.
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NRD Cyber Security

NRD Cyber Security is a Lithuanian company that provides cybersecurity solutions, consulting, and other services. The organization specializes in CSIRT and SOC creation, modernization and training. It has helped to establish national and sectorial CSIRTs around the world, including countries, such as Bangladesh, Egypt, Bhutan, Kosovo, Malawi and others. NRD Cyber Security was found in 2013 to provide quality cybersecurity services to nations and organizations. In 2018 it was included in The Deloitte Technology Fast 50 in Europe list. In 2024 it was awarded the #98 place in MSSP Alert Top 250 world's managed security service providers. The company is a member of various cybersecurity organizations, such as Forum of Incident Response and Security Teams (FIRST), The Global Forum on Cyber Expertise (GFCE), Unicrons Lt. It is a strategic partner of The Global Cyber Security Capacity Centre (GCSCC) at University of Oxford.
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Contrastive Language-Image Pre-training

Contrastive Language-Image Pre-training (CLIP) is a technique for training a pair of neural network models, one for image understanding and one for text understanding, using a contrastive objective. This method has enabled broad applications across multiple domains, including cross-modal retrieval, text-to-image generation, and aesthetic ranking. == Algorithm == The CLIP method trains a pair of models contrastively. One model takes in a piece of text as input and outputs a single vector representing its semantic content. The other model takes in an image and similarly outputs a single vector representing its visual content. The models are trained so that the vectors corresponding to semantically similar text-image pairs are close together in the shared vector space, while those corresponding to dissimilar pairs are far apart. To train a pair of CLIP models, one would start by preparing a large dataset of image-caption pairs. During training, the models are presented with batches of N {\displaystyle N} image-caption pairs. Let the outputs from the text and image models be respectively v 1 , . . . , v N , w 1 , . . . , w N {\displaystyle v_{1},...,v_{N},w_{1},...,w_{N}} . Two vectors are considered "similar" if their dot product is large. The loss incurred on this batch is the multi-class N-pair loss, which is a symmetric cross-entropy loss over similarity scores: − 1 N ∑ i ln ⁡ e v i ⋅ w i / T ∑ j e v i ⋅ w j / T − 1 N ∑ j ln ⁡ e v j ⋅ w j / T ∑ i e v i ⋅ w j / T {\displaystyle -{\frac {1}{N}}\sum _{i}\ln {\frac {e^{v_{i}\cdot w_{i}/T}}{\sum _{j}e^{v_{i}\cdot w_{j}/T}}}-{\frac {1}{N}}\sum _{j}\ln {\frac {e^{v_{j}\cdot w_{j}/T}}{\sum _{i}e^{v_{i}\cdot w_{j}/T}}}} In essence, this loss function encourages the dot product between matching image and text vectors ( v i ⋅ w i {\displaystyle v_{i}\cdot w_{i}} ) to be high, while discouraging high dot products between non-matching pairs. The parameter T > 0 {\displaystyle T>0} is the temperature, which is parameterized in the original CLIP model as T = e − τ {\displaystyle T=e^{-\tau }} where τ ∈ R {\displaystyle \tau \in \mathbb {R} } is a learned parameter. Other loss functions are possible. For example, Sigmoid CLIP (SigLIP) proposes the following loss function: L = 1 N ∑ i , j ∈ 1 : N f ( ( 2 δ i , j − 1 ) ( e τ w i ⋅ v j + b ) ) {\displaystyle L={\frac {1}{N}}\sum _{i,j\in 1:N}f((2\delta _{i,j}-1)(e^{\tau }w_{i}\cdot v_{j}+b))} where f ( x ) = ln ⁡ ( 1 + e − x ) {\displaystyle f(x)=\ln(1+e^{-x})} is the negative log sigmoid loss, and the Dirac delta symbol δ i , j {\displaystyle \delta _{i,j}} is 1 if i = j {\displaystyle i=j} else 0. == CLIP models == While the original model was developed by OpenAI, subsequent models have been trained by other organizations as well. === Image model === The image encoding models used in CLIP are typically vision transformers (ViT). The naming convention for these models often reflects the specific ViT architecture used. For instance, "ViT-L/14" means a "vision transformer large" (compared to other models in the same series) with a patch size of 14, meaning that the image is divided into 14-by-14 pixel patches before being processed by the transformer. The size indicator ranges from B, L, H, G (base, large, huge, giant), in that order. Other than ViT, the image model is typically a convolutional neural network, such as ResNet (in the original series by OpenAI), or ConvNeXt (in the OpenCLIP model series by LAION). Since the output vectors of the image model and the text model must have exactly the same length, both the image model and the text model have fixed-length vector outputs, which in the original report is called "embedding dimension". For example, in the original OpenAI model, the ResNet models have embedding dimensions ranging from 512 to 1024, and for the ViTs, from 512 to 768. Its implementation of ViT was the same as the original one, with one modification: after position embeddings are added to the initial patch embeddings, there is a LayerNorm. Its implementation of ResNet was the same as the original one, with 3 modifications: In the start of the CNN (the "stem"), they used three stacked 3x3 convolutions instead of a single 7x7 convolution, as suggested by. There is an average pooling of stride 2 at the start of each downsampling convolutional layer (they called it rect-2 blur pooling according to the terminology of ). This has the effect of blurring images before downsampling, for antialiasing. The final convolutional layer is followed by a multiheaded attention pooling. ALIGN a model with similar capabilities, trained by researchers from Google used EfficientNet, a kind of convolutional neural network. === Text model === The text encoding models used in CLIP are typically Transformers. In the original OpenAI report, they reported using a Transformer (63M-parameter, 12-layer, 512-wide, 8 attention heads) with lower-cased byte pair encoding (BPE) with 49152 vocabulary size. Context length was capped at 76 for efficiency. Like GPT, it was decoder-only, with only causally-masked self-attention. Its architecture is the same as GPT-2. Like BERT, the text sequence is bracketed by two special tokens [SOS] and [EOS] ("start of sequence" and "end of sequence"). Take the activations of the highest layer of the transformer on the [EOS], apply LayerNorm, then a final linear map. This is the text encoding of the input sequence. The final linear map has output dimension equal to the embedding dimension of whatever image encoder it is paired with. These models all had context length 77 and vocabulary size 49408. ALIGN used BERT of various sizes. == Dataset == === WebImageText === The CLIP models released by OpenAI were trained on a dataset called "WebImageText" (WIT) containing 400 million pairs of images and their corresponding captions scraped from the internet. The total number of words in this dataset is similar in scale to the WebText dataset used for training GPT-2, which contains about 40 gigabytes of text data. The dataset contains 500,000 text-queries, with up to 20,000 (image, text) pairs per query. The text-queries were generated by starting with all words occurring at least 100 times in English Wikipedia, then extended by bigrams with high mutual information, names of all Wikipedia articles above a certain search volume, and WordNet synsets. The dataset is private and has not been released to the public, and there is no further information on it. ==== Data preprocessing ==== For the CLIP image models, the input images are preprocessed by first dividing each of the R, G, B values of an image by the maximum possible value, so that these values fall between 0 and 1, then subtracting by [0.48145466, 0.4578275, 0.40821073], and dividing by [0.26862954, 0.26130258, 0.27577711]. The rationale was that these are the mean and standard deviations of the images in the WebImageText dataset, so this preprocessing step roughly whitens the image tensor. These numbers slightly differ from the standard preprocessing for ImageNet, which uses [0.485, 0.456, 0.406] and [0.229, 0.224, 0.225]. If the input image does not have the same resolution as the native resolution (224×224 for all except ViT-L/14@336px, which has 336×336 resolution), then the input image is first scaled by bicubic interpolation, so that its shorter side is the same as the native resolution, then the central square of the image is cropped out. === Others === ALIGN used over one billion image-text pairs, obtained by extracting images and their alt-tags from online crawling. The method was described as similar to how the Conceptual Captions dataset was constructed, but instead of complex filtering, they only applied a frequency-based filtering. Later models trained by other organizations had published datasets. For example, LAION trained OpenCLIP with published datasets LAION-400M, LAION-2B, and DataComp-1B. == Training == In the original OpenAI CLIP report, they reported training 5 ResNet and 3 ViT (ViT-B/32, ViT-B/16, ViT-L/14). Each was trained for 32 epochs. The largest ResNet model took 18 days to train on 592 V100 GPUs. The largest ViT model took 12 days on 256 V100 GPUs. All ViT models were trained on 224×224 image resolution. The ViT-L/14 was then boosted to 336×336 resolution by FixRes, resulting in a model. They found this was the best-performing model. In the OpenCLIP series, the ViT-L/14 model was trained on 384 A100 GPUs on the LAION-2B dataset, for 160 epochs for a total of 32B samples seen. == Applications == === Cross-modal retrieval === CLIP's cross-modal retrieval enables the alignment of visual and textual data in a shared latent space, allowing users to retrieve images based on text descriptions and vice versa, without the need for explicit image annotations. In text-to-image retrieval, users input descriptive text, and CLIP retrieves images with matching embeddings. In image-to-text retrieval, images are used to find related text content. CLIP’s ability to connect vis
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Dataset shift

Dataset shift is a phenomenon in machine learning and statistics in which the joint distribution of input variables and target labels is different in the training phase and the deployment or test phase (i.e., P t r a i n ( X , Y ) ≠ P t e s t ( X , Y ) {\displaystyle P_{train}(X,Y)\neq P_{test}(X,Y)} ). This happens when the statistical properties of data used to train a model are no longer representative of the data encountered in real-world use, often resulting in degraded predictive performance and diminished generalization ability. Dataset shift is a generic term for a number of particular types of distributional change. Covariate shift is when the distribution of the input features changes, but the conditional relationship between inputs and outputs remains constant . Prior probability shift (or label shift) happens when the distribution of target labels changes, but the conditional distribution of inputs given labels stays the same. Concept shift (also known as concept drift) is the change of the conditional relationship between inputs and outputs that renders previously learned patterns invalid over time. A key challenge for deploying machine learning systems is dataset shift, in particular in dynamic environments where the data distributions change over time. Detecting and mitigating such shifts is an active area of research, e.g., drift detection, domain adaptation, continual learning.
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Machine-learned interatomic potential

Machine-learned interatomic potentials (MLIPs), or simply machine learning potentials (MLPs), are interatomic potentials constructed using machine learning. Beginning in the 1990s, researchers have employed such programs to construct interatomic potentials by mapping atomic structures to their potential energies. These potentials are referred to as MLIPs or MLPs. Such machine learning potentials promised to fill the gap between density functional theory, a highly accurate but computationally intensive modelling method, and empirically derived or intuitively-approximated potentials, which were far lighter computationally but substantially less accurate. Improvements in artificial intelligence technology heightened the accuracy of MLPs while lowering their computational cost, increasing the role of machine learning in fitting potentials. Machine learning potentials began by using neural networks to tackle low-dimensional systems. While promising, these models could not systematically account for interatomic energy interactions; they could be applied to small molecules in a vacuum, or molecules interacting with frozen surfaces, but not much else – and even in these applications, the models often relied on force fields or potentials derived empirically or with simulations. These models thus remained confined to academia. Modern neural networks construct highly accurate and computationally light potentials, as theoretical understanding of materials science was increasingly built into their architectures and preprocessing. Almost all are local, accounting for all interactions between an atom and its neighbor up to some cutoff radius. There exist some nonlocal models, but these have been experimental for almost a decade. For most systems, reasonable cutoff radii enable highly accurate results. Almost all neural networks intake atomic coordinates and output potential energies. For some, these atomic coordinates are converted into atom-centered symmetry functions. From this data, a separate atomic neural network is trained for each element; each atomic network is evaluated whenever that element occurs in the given structure, and then the results are pooled together at the end. This process – in particular, the atom-centered symmetry functions which convey translational, rotational, and permutational invariances – has greatly improved machine learning potentials by significantly constraining the neural network search space. Other models use a similar process but emphasize bonds over atoms, using pair symmetry functions and training one network per atom pair. Other models to learn their own descriptors rather than using predetermined symmetry-dictating functions. These models, called message-passing neural networks (MPNNs), are graph neural networks. Treating molecules as three-dimensional graphs (where atoms are nodes and bonds are edges), the model takes feature vectors describing the atoms as input, and iteratively updates these vectors as information about neighboring atoms is processed through message functions and convolutions. These feature vectors are then used to predict the final potentials. The flexibility of this method often results in stronger, more generalizable models. In 2017, the first-ever MPNN model (a deep tensor neural network) was used to calculate the properties of small organic molecules. == Gaussian Approximation Potential (GAP) == One popular class of machine-learned interatomic potential is the Gaussian Approximation Potential (GAP), which combines compact descriptors of local atomic environments with Gaussian process regression to machine learn the potential energy surface of a given system. To date, the GAP framework has been used to successfully develop a number of MLIPs for various systems, including for elemental systems such as carbon, silicon, phosphorus, and tungsten, as well as for multicomponent systems such as Ge2Sb2Te5 and austenitic stainless steel, Fe7Cr2Ni. == Equivariant graph neural networks == A significant limitation of early MPNNs was that they were not inherently equivariant to rotations and reflections of atomic structures — meaning predictions could change depending on how a molecule was oriented in space. Beginning around 2021, a new class of models addressed this by incorporating equivariance directly into the message-passing layers using spherical harmonics and irreducible representations. Notable examples include NequIP (2021), MACE (2022), and GemNet-OC (2022). These equivariant architectures proved substantially more data-efficient and accurate than their predecessors, and became the dominant paradigm for high-accuracy MLIPs. == Universal MLIPs and large-scale datasets == Early MLIPs were system-specific, trained on a few thousand structures of a single material. A major shift occurred with the creation of large, chemically diverse datasets enabling models that generalize across many elements, bonding environments, and application domains — so-called universal MLIPs. A key driver was the Open Catalyst Project (OC20, OC22), a collaboration between Meta AI (FAIR) and Carnegie Mellon University launched in 2020. OC20 comprises approximately 1.3 million DFT relaxations across 82 elements, designed to accelerate the discovery of catalysts for renewable energy applications. It was among the first datasets large enough to train GNNs that generalize across diverse chemical systems, and established a widely-used benchmark for the field. A subsequent dataset, Open Direct Air Capture (OpenDAC 2023 and OpenDAC 2025), applied the same approach to carbon capture, providing a large computational database of metal-organic frameworks and sorbent candidates evaluated for CO₂ capture, generated using nearly 400 million CPU hours of quantum chemistry calculations in collaboration with Georgia Tech. These datasets revealed a new challenge: the GNN architectures most effective for atomic simulations were memory-intensive, as they model higher-order interactions between triplets or quadruplets of atoms, making it difficult to scale model size. Graph Parallelism, introduced by Sriram et al. (ICLR 2022), addressed this by distributing a single input graph across multiple GPUs — a distinct strategy from data parallelism (which distributes training examples) or model parallelism (which distributes layers). This enabled training GNNs with hundreds of millions to billions of parameters for the first time. Building on these foundations, Meta FAIR released the Universal Model for Atoms (UMA) in 2025, trained on approximately 500 million unique 3D atomic structures spanning molecules, materials, and catalysts — the largest training run to date for an MLIP. UMA introduced a Mixture of Linear Experts (MoLE) architecture, enabling one model to learn from datasets generated by different DFT codes and settings without significant inference overhead. It matches or surpasses specialized models across catalysis, materials, and molecular benchmarks without task-specific fine-tuning, and has been described as marking a "pre/post-UMA" divide in the field. == Applications == Catalyst discovery: MLIPs have significantly accelerated the computational screening of heterogeneous catalysts by replacing expensive DFT relaxations with fast neural network surrogates. The Open Catalyst Project explicitly targets this application, aiming to identify new catalysts for green hydrogen production and other renewable energy reactions. Carbon capture: The OpenDAC project applies universal MLIPs to screening sorbent materials for direct air capture of CO₂, a key technology for climate change mitigation. AI-accelerated screening allows evaluation of orders of magnitude more candidate materials than traditional DFT workflows. Drug discovery and molecular design: MLIPs are increasingly used in pharmaceutical research to model molecular conformations and binding energies. The Open Molecules 2025 (OMol25) dataset, released by Meta FAIR in 2025, provides high-accuracy calculations for a large set of molecular systems to support this use case. Materials discovery: Universal MLIPs enable high-throughput screening of novel inorganic materials, including battery electrolytes, semiconductors, and superconductors, by rapidly estimating stability and properties across large chemical spaces.
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Pocketbook (application)

Pocketbook was a Sydney-based free budget planner and personal finance app launched in 2012. The app helped users setup and manage budgets, track spending and manage bills. As of 2016 Pocketbook claimed to support over 250,000 Australians, in January 2018 that number was 435,000. After being acquired by Zip Co Ltd in 2016, it was announced in 2022 that the app was to be shut down and all user accounts deleted. == History == Pocketbook was founded by Alvin Singh and Bosco Tan in 2012. It was conceived in 2011 in a Wolli Creek apartment as a tool for Alvin and Bosco to take control of their money. In 2013, Pocketbook raised $500,000 from technology fund Tank Stream Ventures, and a group of investors including TV personality David Koch, Geoff Levy, David Shein and Peter Cooper. In September 2016 Digital retail finance and payment industry player zipMoney (now trading as Zip Co Limited) acquired Pocketbook in a $7.5m deal == Features == The app synced with the bank account of users and would organize spending into different categories. Users could also be reminded of bill payments, analyse spending and set spending limits. They can also be alerted of fraudulent transactions and deductions. The app employs security measures like end to end encryption, CloudFlare protection, fraud detection, identity protection etc. Pocketbook was available via web and mobile version. == Awards == Personal Finance Innovator of the Year by Fintech Business Awards 2017 Innovator of the Year by OPTUS MyBusiness Awards 2017 Best Finance App of 2016 by Australian Fintech Best Personal Finance App: Pocketbook won the 2016 Finder Innovation Awards, presented at a gala dinner hosted by media personality and The New Inventors presenter James O'Loghlin. Best Mobile App of the Year Winner: StartCon hosted the first annual Australasian Startup Awards. Over 200 nominations in 14 categories and an overall winner were reviewed, and winners were determined by public voting, with over 63,000 votes in total. Best New Startup 2014 by StartupSmart. Finalist in the SWIFT Innotribe startup competition in Dubai in 2013.
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Human–AI interaction

Human–AI interaction is a developing field of research and a sub-field of human–computer interaction (HCI). HCI is a field of research that explores the interactions between humans and computer-based technology, focusing on design implementation, user experience, and psychological factors. With the proliferation of artificial intelligence (AI), there has developed a sub-section of HCI research dedicated specifically to artificial intelligence and how people interact with and are impacted by it. This is human–AI interaction, abbreviated either as HAX or HAII. == Introduction == Artificial intelligence (AI), in general, has fluid definitions and varied research applications, but in brief can be applied to mechanizing tasks that would require human intelligence to complete. AI are tools designed to replicate the human abilities of navigating uncertainty, active learning, and processing information in different contexts. Within the context of HCI and HAX research, artificial intelligence can be broken into two sub-fields, natural language processing (NLP) and computer vision (CV). AI technologies notably include machine-learning, deep-learning and neural networks, and large-language models (LLMs). As a new and rapidly developing technology, AI is changing how computers work and therefore changing how humans interact with computers. Unlike the traditional human-computer interaction, where a human directs a machine, human-AI interaction is characterized by a more collaborative relationship between the computer program (the AI) and the human user, as AI is perceived as an active agent rather than a tool. This changing dynamic creates new questions and necessitates new research methods that are not present in traditional HCI research. According to a scoping review on the state of the discipline, the HAX field comprises research on the "design, development, and evaluation of AI systems" and encompasses the themes of human-AI collaboration, human-AI competition, human-AI conflict, and human-AI symbiosis. == Design == Machine learning and artificial intelligence have been used for decades in targeted advertising and to recommend content in social media. Ethical Guidelines (Framework for ethical AI development) == User Experience (UX) == This section should handle research on how users interact with tools. What techniques do they use, do they develop habits, what types of programs and devices are they using to access these tools, what do they use these tools to do exactly. === Cognitive Frameworks in AI Tool Users === AI has been viewed with various expectations, attributions, and often misconceptions. Many people exclusively understand AI as the LLM chatbots they interact with, like ChatGPT or Claude, or other generative AI programs. [Insert section: discuss how people interact with these specific AI tools as a connection to the following paragraphs] Most fundamentally, humans have a mental model of understanding AI's reasoning and motivation for its decision recommendations, and building a holistic and precise mental model of AI helps people create prompts to receive more valuable responses from AI. However, these mental models are not whole because people can only gain more information about AI through their limited interaction with it; more interaction with AI builds a better mental model that a person may build to produce better prompt outcomes. Research on human-AI interaction has emphasized that users develop mental models of AI systems and revise those models through repeated use, feedback, and explanation, while design research has stressed the importance of communicating capabilities and limitations early and supporting trust calibration through explanation and correction. In a 2025 SSRN working paper, John DeVadoss proposed "Hypothetico-Deductive Interaction" (HDI), a framework that describes human-AI interaction as a mutual process of conjecture and refutation in which users test assumptions about an AI system's capabilities while the system infers and updates assumptions about user goals through its responses and clarifying questions. DeVadoss argued that this framing helps explain prompt iteration, weak capability awareness, and trust miscalibration, and suggested design responses such as clearer communication of uncertainty, easier correction, actionable explanations, and safer failure modes. == Research themes == === Human-AI collaboration === Human-AI collaboration occurs when the human and AI supervise the task on the same level and extent to achieve the same goal. Some collaboration occurs in the form of augmenting human capability. AI may help human ability in analysis and decision-making through providing and weighing a volume of information, and learning to defer to the human decision when it recognizes its unreliability. It is especially beneficial when the human can detect a task that AI can be trusted to make few errors so that there is not a lot of excessive checking process required on the human's end. Some findings show signs of human-AI augmentation, or human–AI symbiosis, in which AI enhances human ability in a way that co-working on a task with AI produces better outcomes than a human working alone. For example: the quality and speed of customer service tasks increase when a human agent collaborates with AI, training on specific models allows AI to improve diagnoses in clinical settings, and AI with human-intervention can improve creativity of artwork while fully AI-generated haikus were rated negatively. Human-AI synergy, a concept in which human-AI collaboration would produce more optimal outcomes than either human or AI working alone could explain why AI does not always help with performance. Some AI features and development may accelerate human-AI synergy, while others may stagnate it. For example, when AI updates for better performance, it sometimes worsens the team performance with human and AI by reducing the compatibility with the new model and the mental model a user has developed on the previous version. Research has found that AI often supports human capabilities in the form of human-AI augmentation and not human-AI synergy, potentially because people rely too much on AI and stop thinking on their own. Prompting people to actively engage in analysis and think when to follow AI recommendations reduces their over-reliance, especially for individuals with higher need for cognition. === Human-AI competition === Robots and computers have substituted routine tasks historically completed by humans, but agentic AI has made it possible to also replace cognitive tasks including taking phone calls for appointments and driving a car. At the point of 2016, research has estimated that 45% of paid activities could be replaced by AI by 2030. Perceived autonomy of robots is known to increase people's negative attitude toward them, and worry about the technology taking over leads people to reject it. There has been a consistent tendency of algorithm aversion in which people prefer human advice over AI advice. However, people are not always able to tell apart tasks completed by AI or other humans. See AI takeover for more information. It is also notable that this sentiment is more prominent in the Western cultures as Westerners tend to show less positive views about AI compared to East Asians. == Research on the psychological impacts of AI == === Perception on others who use AI === As much as people perceive and make judgment about AI itself, they also form impressions of themselves and others who use AI. In the workplace, employees who disclose the use of AI in their tasks are more likely to receive feedback that they are not as hardworking as those who are in the same job who receive non-AI help to complete the same tasks. AI use disclosure diminishes the perceived legitimacy in the employee's task and decision making which ultimately leads observers to distrust people who use AI. Although these negative effects of AI use disclosure are weakened by the observers who use AI frequently themselves, the effect is still not attenuated by the observers' positive attitude towards AI. === Bias, AI, and human === Although AI provides a wide range of information and suggestions to its users, AI itself is not free of biases and stereotypes, and it does not always help people reduce their cognitive errors and biases. People are prone to such errors by failing to see other potential ideas and cases that are not listed by AI responses and committing to a decision suggested by AI that directly contradicts the correct information and directions that they are already aware of. Gender bias is also reflected as the female gendering of AI technologies which conceptualizes females as a helpful assistant. == Emotional connection with AI == Human-AI interaction has been theorized in the context of interpersonal relationships mainly in social psychology, communications and media studies, and as a technology interface through the lens of hu
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Representation collapse

Representation collapse is a phenomenon in machine learning and representation learning where a model maps different inputs to the same or very similar embeddings, which means it loses important information about how the data is spread out. It is frequently encountered in self-supervised learning, especially within contrastive and non-contrastive frameworks, when training objectives or model architectures do not maintain variance across representations. Collapse results in degenerate solutions characterized by uninformative learned features, significantly impairing downstream task performance. Various techniques have been proposed to mitigate representation collapse, including the use of negative samples, architectural asymmetry, stop-gradient operations, variance regularization, and redundancy reduction objectives, as seen in methods such as SimCLR, BYOL, and VICReg. Comprehending and averting representation collapse is regarded as a fundamental challenge in the advancement of stable and efficient self-supervised learning systems.
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MLOps

MLOps or ML Ops is a paradigm that aims to deploy and maintain machine learning models in production reliably and efficiently. It bridges the gap between machine learning development and production operations, ensuring that models are robust, scalable, and aligned with business goals. The word is a compound of "machine learning" and the continuous delivery practice (CI/CD) of DevOps in the software field. Machine learning models are tested and developed in isolated experimental systems. When an algorithm is ready to be launched, MLOps is practiced between data scientists, DevOps, and machine learning engineers to transition the algorithm to production systems. Similar to DevOps or DataOps approaches, MLOps seeks to increase automation and improve the quality of production models, while also focusing on business and regulatory requirements. While MLOps started as a set of best practices, it is slowly evolving into an independent approach to ML lifecycle management. MLOps applies to the entire lifecycle - from integrating with model generation (software development lifecycle, continuous integration/continuous delivery), orchestration, and deployment, to health, diagnostics, governance, and business metrics. == Definition == MLOps is a paradigm, including aspects like best practices, sets of concepts, as well as a development culture when it comes to the end-to-end conceptualization, implementation, monitoring, deployment, and scalability of machine learning products. Most of all, it is an engineering practice that leverages three contributing disciplines: machine learning, software engineering (especially DevOps), and data engineering. MLOps is aimed at productionizing machine learning systems by bridging the gap between development (Dev) and operations (Ops). Essentially, MLOps aims to facilitate the creation of machine learning products by leveraging these principles: CI/CD automation, workflow orchestration, reproducibility; versioning of data, model, and code; collaboration; continuous ML training and evaluation; ML metadata tracking and logging; continuous monitoring; and feedback loops. == History == Interest in operationalizing machine learning systems began to grow in the mid-2010s as ML projects started moving from experimentation to production use. The challenges associated with sustaining such systems were highlighted in a 2015 paper. The predicted growth in machine learning included an estimated doubling of ML pilots and implementations from 2017 to 2018, and again from 2018 to 2020. Reports show a majority (up to 88%) of corporate machine learning initiatives are struggling to move beyond test stages. However, those organizations that actually put machine learning into production saw a 3–15% profit margin increases. The MLOps market size was USD 2,191.8 Million in 2024, and is projected to be USD 16,613.4 Million in 2030. == Architecture == Machine Learning systems can be categorized in eight different categories: data collection, data processing, feature engineering, data labeling, model design, model training and optimization, endpoint deployment, and endpoint monitoring. Each step in the machine learning lifecycle is built in its own system, but requires interconnection. These are the minimum systems that enterprises need to scale machine learning within their organization. == Goals == There are a number of goals enterprises want to achieve through MLOps systems successfully implementing ML across the enterprise, including: Deployment and automation Reproducibility of models and predictions Diagnostics Governance and regulatory compliance Scalability Collaboration Business uses Monitoring and management A standard practice, such as MLOps, takes into account each of the aforementioned areas, which can help enterprises optimize workflows and avoid issues during implementation. Vendors such as Adaptive ML deliver commercial reinforcement learning operations (RLOps) and MLOps-infrastructure, targeting organizations deploying large language models in production. A common architecture of an MLOps system would include data science platforms where models are constructed and the analytical engines where computations are performed, with the MLOps tool orchestrating the movement of machine learning models, data and outcomes between the systems.
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CamScanner

CamScanner is a Chinese mobile app first released in 2010 that allows iOS and Android devices to be used as image scanners. It allows users to 'scan' documents (by taking a photo with the device's camera) and share the photo as either a JPEG or PDF. This app is available free of charge on the Google Play Store and the Apple App Store. The app is based on freemium model, with ad-supported free version and a premium version with additional functions. == History == On August 27, 2019, Russian cyber security company Kaspersky Lab discovered that recent versions of the Android app distributed an advertising library containing a Trojan Dropper, which was also included in some apps preinstalled on several Chinese mobiles. The advertising library decrypts a Zip archive which subsequently downloads additional files from servers controlled by hackers, allowing the hackers to control the device, including by showing intrusive advertising or charging paid subscriptions. Google took the app down after Kaspersky reported its findings. An updated version of the app with the advertising library removed was made available on the Google Play Store as of September 5, 2019. Kaspersky later acknowledged "We appreciate the willingness to cooperate that we've seen from CamScanner representatives, as well as the responsible attitude to user safety they demonstrated while eliminating the threat…The malicious modules were removed from the app immediately upon Kaspersky's warning, and Google Play has restored the app." In June 2020, as tensions along the Line of Actual Control between China and India continued, the Government of India decided to ban 118 Chinese apps, including TikTok and CamScanner citing data and privacy issues. On January 5, 2021, US President Donald Trump signed Executive Order 13971 banning Alipay, Tencent's QQ, QQ Wallet, WeChat Pay, CamScanner, Shareit, VMate and WPS Office to conduct US transactions. The Trump administration explained this act by saying that this move helps prevent personal information such as text, phone calls and photos collected from rivals. However, the Biden administration did not meet the February 2021 deadline for implementing the executive order, allowing these apps to operate in the US and revoked the previous executive order Executive Order 14034 of June 9, 2021.
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Journal of Machine Learning Research

The Journal of Machine Learning Research is a peer-reviewed open access scientific journal covering machine learning. It was established in 2000 and the first editor-in-chief was Leslie Kaelbling. The current editors-in-chief are Francis Bach (Inria) and David Blei (Columbia University). == History == The journal was established as an open-access alternative to the journal Machine Learning. In 2001, forty editorial board members of Machine Learning resigned, saying that in the era of the Internet, it was detrimental for researchers to continue publishing their papers in expensive journals with pay-access archives. The open access model employed by the Journal of Machine Learning Research allows authors to publish articles for free and retain copyright, while archives are freely available online. Print editions of the journal were published by MIT Press until 2004 and by Microtome Publishing thereafter. From its inception, the journal received no revenue from the print edition and paid no subvention to MIT Press or Microtome Publishing. In response to the prohibitive costs of arranging workshop and conference proceedings publication with traditional academic publishing companies, the journal launched a proceedings publication arm in 2007 and now publishes proceedings for several leading machine learning conferences, including the International Conference on Machine Learning, COLT, AISTATS, and workshops held at the Conference on Neural Information Processing Systems.
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Evolvability (computer science)

The term evolvability is a framework of computational learning introduced by Leslie Valiant in his paper of the same name. The aim of this theory is to model biological evolution and categorize which types of mechanisms are evolvable. Evolution is an extension of PAC learning and learning from statistical queries. == General framework == Let F n {\displaystyle F_{n}\,} and R n {\displaystyle R_{n}\,} be collections of functions on n {\displaystyle n\,} variables. Given an ideal function f ∈ F n {\displaystyle f\in F_{n}} , the goal is to find by local search a representation r ∈ R n {\displaystyle r\in R_{n}} that closely approximates f {\displaystyle f\,} . This closeness is measured by the performance Perf ⁡ ( f , r ) {\displaystyle \operatorname {Perf} (f,r)} of r {\displaystyle r\,} with respect to f {\displaystyle f\,} . As is the case in the biological world, there is a difference between genotype and phenotype. In general, there can be multiple representations (genotypes) that correspond to the same function (phenotype). That is, for some r , r ′ ∈ R n {\displaystyle r,r'\in R_{n}} , with r ≠ r ′ {\displaystyle r\neq r'\,} , still r ( x ) = r ′ ( x ) {\displaystyle r(x)=r'(x)\,} for all x ∈ X n {\displaystyle x\in X_{n}} . However, this need not be the case. The goal then, is to find a representation that closely matches the phenotype of the ideal function, and the spirit of the local search is to allow only small changes in the genotype. Let the neighborhood N ( r ) {\displaystyle N(r)\,} of a representation r {\displaystyle r\,} be the set of possible mutations of r {\displaystyle r\,} . For simplicity, consider Boolean functions on X n = { − 1 , 1 } n {\displaystyle X_{n}=\{-1,1\}^{n}\,} , and let D n {\displaystyle D_{n}\,} be a probability distribution on X n {\displaystyle X_{n}\,} . Define the performance in terms of this. Specifically, Perf ⁡ ( f , r ) = ∑ x ∈ X n f ( x ) r ( x ) D n ( x ) . {\displaystyle \operatorname {Perf} (f,r)=\sum _{x\in X_{n}}f(x)r(x)D_{n}(x).} Note that Perf ⁡ ( f , r ) = Prob ⁡ ( f ( x ) = r ( x ) ) − Prob ⁡ ( f ( x ) ≠ r ( x ) ) . {\displaystyle \operatorname {Perf} (f,r)=\operatorname {Prob} (f(x)=r(x))-\operatorname {Prob} (f(x)\neq r(x)).} In general, for non-Boolean functions, the performance will not correspond directly to the probability that the functions agree, although it will have some relationship. Throughout an organism's life, it will only experience a limited number of environments, so its performance cannot be determined exactly. The empirical performance is defined by Perf s ⁡ ( f , r ) = 1 s ∑ x ∈ S f ( x ) r ( x ) , {\displaystyle \operatorname {Perf} _{s}(f,r)={\frac {1}{s}}\sum _{x\in S}f(x)r(x),} where S {\displaystyle S\,} is a multiset of s {\displaystyle s\,} independent selections from X n {\displaystyle X_{n}\,} according to D n {\displaystyle D_{n}\,} . If s {\displaystyle s\,} is large enough, evidently Perf s ⁡ ( f , r ) {\displaystyle \operatorname {Perf} _{s}(f,r)} will be close to the actual performance Perf ⁡ ( f , r ) {\displaystyle \operatorname {Perf} (f,r)} . Given an ideal function f ∈ F n {\displaystyle f\in F_{n}} , initial representation r ∈ R n {\displaystyle r\in R_{n}} , sample size s {\displaystyle s\,} , and tolerance t {\displaystyle t\,} , the mutator Mut ⁡ ( f , r , s , t ) {\displaystyle \operatorname {Mut} (f,r,s,t)} is a random variable defined as follows. Each r ′ ∈ N ( r ) {\displaystyle r'\in N(r)} is classified as beneficial, neutral, or deleterious, depending on its empirical performance. Specifically, r ′ {\displaystyle r'\,} is a beneficial mutation if Perf s ⁡ ( f , r ′ ) − Perf s ⁡ ( f , r ) ≥ t {\displaystyle \operatorname {Perf} _{s}(f,r')-\operatorname {Perf} _{s}(f,r)\geq t} ; r ′ {\displaystyle r'\,} is a neutral mutation if − t < Perf s ⁡ ( f , r ′ ) − Perf s ⁡ ( f , r ) < t {\displaystyle -t<\operatorname {Perf} _{s}(f,r')-\operatorname {Perf} _{s}(f,r) 0 {\displaystyle \epsilon >0\,} , for all ideal functions f ∈ F n {\displaystyle f\in F_{n}} and representations r 0 ∈ R n {\displaystyle r_{0}\in R_{n}} , with probability at least 1 − ϵ {\displaystyle 1-\epsilon \,} , Perf ⁡ ( f , r g ( n , 1 / ϵ ) ) ≥ 1 − ϵ , {\displaystyle \operatorname {Perf} (f,r_{g(n,1/\epsilon )})\geq 1-\epsilon ,} where the sizes of neighborhoods N ( r ) {\displaystyle N(r)\,} for r ∈ R n {\displaystyle r\in R_{n}\,} are at most p ( n , 1 / ϵ ) {\displaystyle p(n,1/\epsilon )\,} , the sample size is s ( n , 1 / ϵ ) {\displaystyle s(n,1/\epsilon )\,} , the tolerance is t ( 1 / n , ϵ ) {\displaystyle t(1/n,\epsilon )\,} , and the generation size is g ( n , 1 / ϵ ) {\displaystyle g(n,1/\epsilon )\,} . F {\displaystyle F\,} is evolvable over D {\displaystyle D\,} if it is evolvable by some R {\displaystyle R\,} over D {\displaystyle D\,} . F {\displaystyle F\,} is evolvable if it is evolvable over all distributions D {\displaystyle D\,} . == Results == The class of conjunctions and the class of disjunctions are evolvable over the uniform distribution for short conjunctions and disjunctions, respectively. The class of parity functions (which evaluate to the parity of the number of true literals in a given subset of literals) are not evolvable, even for the uniform distribution. Evolvability implies PAC learnability.
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