Canada

Discovering crystal structures with specific chemical properties has become an increasingly important focus in material science. However, current models are limited in their ability to generate new crystal lattices, as they only consider atomic positions or chemical composition. To address this issue, we propose a probabilistic diffusion model that utilizes a geometrically equivariant GNN to consider atomic positions and crystal lattices jointly. To evaluate the effectiveness of our model, we introduce a new generation metric inspired by Frechet Inception Distance, but based on GNN energy prediction rather than InceptionV3 used in computer vision. In addition to commonly used metrics like validity, which assesses the plausibility of a structure, this new metric offers a more comprehensive evaluation of our model&#39;s capabilities. Our experiments on existing benchmarks show the significance of our diffusion model. We also show that our method can effectively learn meaningful representations.

AAAI 2024

Vector Field Oriented Diffusion Model for Crystal Material Generation

natural sciences

applications

machine learning

Discovering crystal structures with specific chemical properties has become an increasingly important focus in material science. However, current models are limited in their ability to generate new crystal lattices, as they only consider atomic positions or chemical composition. To address this issue, we propose a probabilistic diffusion model that utilizes a geometrically equivariant GNN to consider atomic positions and crystal lattices jointly. To evaluate the effectiveness of our model, we introduce a new generation metric inspired by Frechet Inception Distance, but based on GNN energy prediction rather than InceptionV3 used in computer vision. In addition to commonly used metrics like validity, which assesses the plausibility of a structure, this new metric offers a more comprehensive evaluation of our model's capabilities. Our experiments on existing benchmarks show the significance of our diffusion model. We also show that our method can effectively learn meaningful representations.

technical paper

We are pleased to announce the Thirty-Eighth AAAI Conference on Artificial Intelligence (AAAI-24), which will be held in Vancouver, British Columbia at the Vancouver Convention Centre – West Building from 20-27 February, 2024.

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-24 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and a range of other activities to be announced.

We expect for AAAI-24 to be an in-person conference – one author of all accepted papers will be expected to present work in person unless there are exceptional circumstances that prevent this.<br><br><br><br>

In order to access the AAAI-24 event page you need to register [here](https://aaai.org/aaai-conference/registration/)

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. 

Influence maximization (IM) is the problem of identifying a limited number of initial influential users within a social network to maximize the number of influenced users. However, previous research has mostly focused on individual information propagation, neglecting the simultaneous and interactive dissemination of multiple information items. In reality, when users encounter a piece of information, such as a smartphone product, they often associate it with related products in their minds, such as earphones or computers from the same brand. Additionally, information platforms frequently recommend related content to users, amplifying this cascading effect and leading to multiplex influence diffusion.

This paper first formulates the Multiplex Influence Maximization (Multi-IM) problem using multiplex diffusion models with an information association mechanism. In this problem, the seed set is a combination of influential users and information. To effectively manage the combinatorial complexity, we propose Graph Bayesian Optimization for Multi-IM (GBIM). The multiplex diffusion process is thoroughly investigated using a highly effective global kernelized attention message-passing module. This module, in conjunction with Bayesian linear regression (BLR), produces a scalable surrogate model. A data acquisition module incorporating the exploration-exploitation trade-off is developed to optimize the seed set further.
Extensive experiments on synthetic and real-world datasets have proven our proposed framework effective.

Graph Bayesian Optimization for Multiplex Influence Maximization

Online dating platforms have gained widespread popularity as a means for individuals to seek potential romantic relationships. While recommender systems have been designed to improve the user experience in dating platforms by providing personalized recommendations, increasing concerns about fairness have encouraged the development of fairness-aware recommender systems from various perspectives (e.g., gender and race). However, sexual orientation, which plays a significant role in finding a satisfying relationship, is under-investigated. To fill this crucial gap, we propose a novel metric, Opposite Gender Interaction Ratio (OGIR), as a way to investigate potential unfairness for users with varying preferences towards the opposite gender. We empirically analyze a real online dating dataset and observe existing recommender algorithms could suffer from group unfairness according to OGIR. We further investigate the potential causes for such gaps in recommendation quality, which lead to the challenges of group quantity imbalance and group calibration imbalance. Ultimately, we propose a fair recommender system based on re-weighting and re-ranking strategies to respectively mitigate these associated imbalance challenges. Experimental results demonstrate both strategies improve fairness while their combination achieves the best performance towards maintaining model utility while improving fairness.

Leveraging Opposite Gender Interaction Ratio as a Path towards Fairness in Online Dating Recommendations Based on User Sexual Orientation

Cycling stress assessment, which quantifies cyclists' perceived stress imposed by the built environment and motor traffics, increasingly informs cycling infrastructure planning and cycling route recommendation. However, currently calculating cycling stress is slow and data-intensive, which hinders its broader application. In this paper, We propose a deep learning framework to support accurate, fast, and large-scale cycling stress assessments for urban road networks based on street-view images. Our framework features i) a contrastive learning approach that leverages the ordinal relationship among cycling stress labels, and ii) a post-processing technique that enforces spatial smoothness into our predictions. On a dataset of 39,153 road segments collected in Toronto, Canada, our results demonstrate the effectiveness of our deep learning framework and the value of using image data for cycling stress assessment in the absence of high-quality road geometry and motor traffic data.

AutoLTS: Automating Cycling Stress Assessment via Contrastive Learning and Spatial Post-processing

The increasing size of large language models (LLMs) has introduced challenges in their training and inference. Removing model components is perceived as a solution to tackle the large model sizes, however, existing pruning methods solely focus on performance, without considering an essential aspect for the responsible use of LLMs: model fairness. It is crucial to address the fairness of LLMs towards diverse groups, such as women, Black people, LGBTQ+, Jewish communities, among others, as they are being deployed and available to a wide audience. In this work, first, we investigate how attention heads impact fairness and performance in pre-trained transformer-based language models. We then propose a novel method to prune the attention heads that negatively impact fairness while retaining the heads critical for performance, i.e. language modeling capabilities. Our approach is practical in terms of time and resources, as it does not require fine-tuning the final pruned, and fairer, model. Our findings demonstrate a reduction in gender bias by 19%, 19.5%, 39.5%, 34.7%, 23%, and 8% for DistilGPT-2, GPT-2, GPT-Neo of two different sizes, GPT-J, and Llama 2 models, respectively, in comparison to the biased model, with only a slight decrease in performance.

Fairness-Aware Structured Pruning in Transformers

In recent years, popular touristic destinations face overtourism. Local communities suffer from its consequences in several ways. Among others, overpricing and profiteering harms local societies and economies deeply. In this paper we focus on the problem of determining fair hotel room prices. Specifically, we put forward a dynamic pricing policy where the price of a room depends not only on the demand of the hotel it belongs to but also on the demand of: (i) similar rooms in the area and (ii) their hotels. To this purpose, we model our setting as a cooperative game and exploit an appropriate game theoretic solution concept that promotes fairness both on the customers' and the providers' side. Our simulation results involving price adjustments across real-world hotels datasets, confirm that ours is a fair dynamic pricing policy, avoiding both over- and under-pricing hotel rooms.

FairPlay: A Multi-Sided Fair Dynamic Pricing Policy for Hotels

When dealing with data from distinct locations, machine learning algorithms tend to demonstrate an implicit preference of some locations over the others, which constitutes biases that sabotage the spatial fairness of the algorithm. This unfairness can easily introduce biases in subsequent decision-making given broad adoptions of learning-based solutions in practice. However, locational biases in AI are largely understudied. To mitigate biases over locations, we propose a locational meta-referee (Meta-Ref) to oversee the few-shot meta-training and meta-testing of a deep neural network. Meta-Ref dynamically adjusts the learning rates for training samples of given locations to advocate a fair performance across locations, through an explicit consideration of locational biases and the characteristics of input data. We present a three-phase training framework to learn both a meta-learning-based predictor and an integrated Meta-Ref that governs the fairness of the model. Once trained with a distribution of spatial tasks, Meta-Ref is applied to samples from a new spatial task (i.e., region outside the training area) to promote fairness during the fine-tune step. We carried out experiments with two case studies on crop monitoring and transportation safety, which show Meta-Ref can improve locational fairness while keeping the overall prediction quality at a similar level.

Referee-Meta-Learning for Fast Adaptation of Locational Fairness | VIDEO

Predicting future outcomes is a prevalent application of machine learning in social impact domains. Examples range from predicting student success in education to predicting disease risk in healthcare. Practitioners often recognize that the ultimate goal is not just to predict but to act effectively, and increasing empirical evidence suggests that relying on outcome predictions for downstream interventions may not lead to desired results.
In most domains there exists a multitude of possible interventions for each individual, making the challenge of taking effective action more acute. Even when causal mechanism connecting the individual’s latent states to outcomes is well understood, in any given instance (a specific student, or patient), practitioners still need to infer—from budgeted measurements of latent states—which of many possible interventions will be most effective for this individual. With this in mind, we ask: when are accurate predictors of outcomes helpful for identifying the most suitable intervention?
Through a simple model encompassing actions, latent states, and measurements, we demonstrate that pure outcome prediction rarely results in the most effective policy for taking actions, even when combined with other measurements. We find that except in cases where there is a single decisive action for improving the outcome, outcome prediction never maximizes “action value”, the utility of taking actions. Making measurements of actionable latent states, where specific actions lead to desired outcomes, considerably enhances the action value compared to outcome prediction, and the degree of improvement depends on action costs and the outcome model. This analysis emphasizes the need to go beyond generic outcome prediction in interventional settings by incorporating knowledge of plausible actions and latent states.

On the Actionability of Outcome Prediction

Small farms contribute to a large share of the productive land in developing countries. In regions such as sub-Saharan Africa, where 80% of farms are small (under 2 ha in size), the task of mapping smallholder cropland is an important part of tracking sustainability measures such as crop productivity. However, the visually diverse and nuanced appearance of small farms has limited the effectiveness of traditional approaches to cropland mapping. Here we introduce a new approach based on the detection of harvest piles characteristic of many smallholder systems throughout the world. We present HarvestNet, a dataset for mapping the presence of farms in the Ethiopian regions of Tigray and Amhara during 2020-2023, collected using expert knowledge and satellite images, totaling 7k hand-labeled images and 2k ground-collected labels. We also benchmark a set of baselines including SOTA models in remote sensing with our best models having around 80\% classification performance on hand labelled data and 90%, 98% accuracy on ground truth data for Tigray, Amhara respectively. We also perform a visual comparison with a widely used pre-existing coverage map and show that our model detects an extra 56,621 hectares of cropland in Tigray. We conclude that remote sensing of harvest piles can contribute to more timely and accurate cropland assessments in food insecure regions.

HarvestNet: A Dataset for Detecting Smallholder Farming Activity Using Harvest Piles and Remote Sensing | VIDEO

Accounting for over 20% of the total carbon emissions, the precise estimation of on-road transportation carbon emissions is crucial for carbon emission monitoring and efficient mitigation policy formulation. However, existing estimation methods typically depend on hard-to-collect individual statistics of vehicle miles traveled to calculate emissions, thereby suffering from high data collection difficulty. With the aim to relieve this issue by utilizing the strong pattern recognition of artificial intelligence, we incorporate two sources of open data representative of the transportation demand and capacity factors, the origin-destination (OD) flow data and the road network data, to build a Hierarchical hEterogeneous graph learning method for oN-road Carbon Emission estimation (HENCE). Specifically, a hierarchical graph consisting of the road network level, community level, and region level is constructed to model the multi-scale road network-based connectivity and travel connection between spatial areas. Heterogeneous graphs consisting of OD links and spatial links are further built at both the community level and region level to capture the intrinsic interactions between travel demand and road network accessibility. Extensive experiments on two large-scale real-world datasets demonstrate HENCE's effectiveness and superiority with R2 exceeding 0.75 and outperforming baselines by 9.60% on average, validating its success in pioneering the use of artificial intelligence to empower carbon emission management and sustainability development.

Estimating On-Road Transportation Carbon Emissions from Open Data of Road Network and Origin-Destination Flow Data

Next Point-of-Interest (POI) recommendation models have been demonstrated as powerful in using sparse, complex spatial-temporal trajectory data to recommend the following POI to users. Existing methods commonly alleviate the problem of data sparsity by incorporating spatial-temporal context information, POI category features, and social relationships. However, such a scheme overlooks the fact that the trajectory sequences collected in the dataset are often incomplete, thereby limiting the model's ability to fully benefit from historical context. Against this background, we propose Trajectory  Data Augmentation with Uncertainty (TAU) for Next POI Recommendation, a typical graph-based trajectory data augmentation model calibrates user mobility patterns by marrying uncertainty estimation to the next POI recommendation task. Specifically, TAU incorporates the global transition patterns graph to uncover sets of intermediate nodes that exist between any two locations, effectively using edge weights as transition probabilities. While constructing trajectory sequences, it randomly selects intermediate nodes based on their likelihood of occurrence as pseudo-labels, inserting them into the trajectory sequences to form complete trajectory sequences. Furthermore, to gauge the impact of pseudo-labels on target location certainty, we introduce a novel model calibration method using evidence depth learning (EDL) for improved performance. The experimental results clearly indicate that our TAU method achieves consistent performance improvements over other existing techniques on two real-world datasets, solidifying its position as the state-of-the-art approach for the task.

Vector Field Oriented Diffusion Model for Crystal Material Generation

Downloads

Next from AAAI 2024

Graph Bayesian Optimization for Multiplex Influence Maximization

Stay up to date with the latest Underline news!

PRESENTATIONS

CONFERENCES

COMPANY

RESOURCES

Vector Field Oriented Diffusion Model for Crystal Material Generation

.css-70qvj9{display:-webkit-box;display:-webkit-flex;display:-ms-flexbox;display:flex;-webkit-align-items:center;-webkit-box-align:center;-ms-flex-align:center;align-items:center;}Downloads

Next from AAAI 2024

Graph Bayesian Optimization for Multiplex Influence Maximization

Stay up to date with the latest Underline news!

PRESENTATIONS

CONFERENCES

COMPANY

RESOURCES

Downloads