pubs.acs.

org/est Perspective

Data-Driven Machine Learning in Environmental Pollution: Gains

and Problems
Xian Liu, Dawei Lu, Aiqian Zhang,* Qian Liu,* and Guibin Jiang
Cite This: Environ. Sci. Technol. 2022, 56, 2124−2133 Read Online

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ABSTRACT: The complexity and dynamics of the environment make it

Downloaded via SOUTH CHINA UNIV OF TECHNOLOGY on April 4, 2024 at 06:27:46 (UTC).

extremely difficult to directly predict and trace the temporal and spatial changes
in pollution. In the past decade, the unprecedented accumulation of data, the
development of high-performance computing power, and the rise of diverse
machine learning (ML) methods provide new opportunities for environmental
pollution research. The ML methodology has been used in satellite data
processing to obtain ground-level concentrations of atmospheric pollutants,
pollution source apportionment, and spatial distribution modeling of water
pollutants. However, unlike the active practices of ML in chemical toxicity
prediction, advanced algorithms such as deep neural networks in environmental
process studies of pollutants are still deficient. In addition, over 40% of the
environmental applications of ML go to air pollution, and its application range and acceptance in other aspects of environmental
science remain to be increased. The use of ML methods to revolutionize environmental science and its problem-solving scenarios
has its own challenges. Several issues should be taken into consideration, such as the tradeoff between model performance and
interpretability, prerequisites of the machine learning model, model selection, and data sharing.
KEYWORDS: Machine learning, Environmental processes, Pollution, Big data, Artificial intelligence

■ INTRODUCTION
Learning is a critical intelligent behavior of human beings, and
concepts of different machine learning algorithms. Herein we
focus more on environmental processes of pollutants and
the current development of artificial intelligence (AI) has include only a few toxicity-related practices. Through a
already enabled computers to have a similar ability. Machine literature survey, current statistics of the publications are
learning (ML), a classical form of AI that teaches a program to
recognize data patterns, can provide approaches for decipher- determined on the application of ML in environmental
ing the complexity of data, realizing predictability of the trends, pollution research. At the same time, we must be aware that
and discovering new knowledge hidden behind the big data. the ML methodology is still developing with many problems
With the development of ML technology, time and cost spent remaining. The selection of suitable ML models for specific
in experiments could be saved.1,2 In the past decades, ML has
penetrated into various fields of technologies and human life, issues is still a dilemma. For example, complicated models
especially in protein structure3 and toxicity prediction,2 cancer generally have better performance but are inherently obscure
detection,4 synthesis of complex organic substances,5 etc. The for an understanding and explanation, which largely hinders
development of mature and easy-to-use programming
the interpretation of environmental problems. The prereq-
languages and efficient algorithms make ML easy to get
started with. Currently, ML methods have become useful tools uisites of the machine learning method should also be
to offering predictive insights into the environmental behavior addressed. Finally, we discuss the current challenges and
of pollutants. How environmental researchers can constantly opportunities for the interdisciplinary fields of environmental
adapt and innovate ML use to ensure up-to-date problem-
science and ML.
solving capacities is becoming a hot issue.6−8 This offers the
promise of assisting decision making in a collection of contexts,
including forecasting pollution, 9−11 evaluating disease Received: September 14, 2021
risks,12,13 predicting aqueous14 and soil adsorption of organic Published: January 27, 2022
compounds,15,16 intelligent control of wastewater,17 etc.
To provide an up-to-date overview of ML/AI technologies
and fostering their application in environmental pollution
research, this Perspective summarizes and categorizes the

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Environmental Science & Technology
Figure 1. General schema of machine learning category. Linear and nonlinear methods are labeled for the basic forms of the model.
■ ENVIRONMENTAL POLLUTION MEETS MACHINE
LEARNING TOOLS
Machine Learning: An Overview. Machine learning
algorithms are types of analytics to obtain laws and patterns
from data, and they can also be applied to the unknown for
prediction purposes. As a data mining methodology, ML tools
have been improved and are continuously being refined. With
the emerging new detection and characterization technologies,
the amount of data in various fields has exploded and favored
the widespread application of ML. ML becomes a powerful
data mining tool in knowledge discovery, especially from
messy, patternless, and high-dimensional data.
In general, machine learning models fall into three main
categories: supervised, unsupervised, and reinforcement
learning (Figure 1). The supervised learning algorithm learns
a function from a given training data set, and when new data
comes, it can predict the result on the basis of the learned
function. The training set requirements for supervised learning
include features (input) and labels (output), which are also
known as independent variables/predictors and dependent
variables in statistics, respectively. The labels can be either (i)
discrete (classification problem) such as determining whether a
pollutant has a certain type of toxic effect18 or (ii) continuous
for quantitative prediction (regression problem). The simplest
method to solve a regression problem is linear/polynomial
regression that attempts to model the relationship between the
input and output by fitting a linear equation to the data. Some
machine learning methods can be used for both classification
and regression tasks. For example, a decision tree is a treelike
flowchart type diagram that shows the possible consequences
from a series of decisions. It learns the hidden rules by splitting
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the source data set into subsets on the basis of an attribute
value test. Either classification or regression can be
accomplished by judging the subset that the features of the
unknown sample belong to.
Unsupervised learning, in comparison with supervised
learning, operates on data without artificial labels, and
therefore it is not tied to specific prediction tasks and focuses
on the discovery of patterns in the data. Commonly used
unsupervised learning methods include dimension reduction,
clustering, and generative adversarial networks (GAN).
Clustering divides data into groups such that the data points
are more similar to each other in a group than to those in other
groups. Clustering methods can identify the data association
pattern: e.g., clustering of a region into several subregions with
similar pollution peculiarities according to the characteristics of
air pollution.19 The most popular methods for clustering
include K-means, hierarchical clustering, affinity propagation,
etc. Principal component analysis (PCA) is a widely used
technique for dimension reduction. PCA mathematically
reduces a high-dimension matrix to a lower-dimension matrix
by using simple matrix operations from linear algebra to
calculate the projection of the original data into fewer
dimensions. The reinforcement learning method is a dynamic
programming that trains algorithms to take action using a
system of reward and punishment, which is especially designed
for solving optimal control problems such as robotics for
automation.20 With regard to environmental pollution, there
have been just a few preprints and conference articles that used
reinforcement learning for air pollution prediction21 and
monitoring.22
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Environmental Science & Technology
Figure 2. (a) Peer-reviewed research articles of ML applications in different environmental media from 2011 to 2020. (b) Relationship between the
number of articles from different countries and that in specific environmental media. The data were obtained from the Web of Science by searching
the topic with individual media (air/atmospheric pollution, water pollution, soil pollution, and solid waste pollution) combined with “machine
learning” or a specific machine learning method (e.g., decision tree, random forest, logistic regression, artificial neural network, and deep learning).
Deep learning (DL) or deep neural network (DNN), a
subfield of machine learning, is one of the latest trends in ML
and AI community. DL is based on an artificial neural network
(ANN) that involves multiple layers of neurons, imitating the
process of learning in the human brain and capturing the deep
connections between input data. A DNN consists of stacks of
nonlinear neural network layers to produce a nonlinear
decision boundary and works better in an understanding of
complex systems. DL technology has achieved considerable
success in computer vision and speech/image recognition. For
example, the development of convolutional neural networks
(CNNs) is regarded as a breakthrough in image processing.
Since the chemical structure of a pollutant can also be shown
in a 2D or 3D image, CNNs have also been successfully
applied to reactivity and toxicity prediction for environmental
chemicals. One typical work is to identify the potential
persistent organic pollutants (POPs) and persistent, bio-
accumulative, and toxic (PBT) chemicals by a CNN model
using two-dimensional molecular descriptor matrixes as inputs,
just like a 2D image.1 A recurrent neural network (RNN) is
another class of artificial neural architecture with which
connections between nodes constitute a directed graph along
a temporal sequence. Such architecture characteristics allow
RNN to remember each piece of information through time,
making them good at handling dynamic sequence data.23
State of Machine Learning Applications in Environ-
mental Pollution Research. The statistics of publications
about ML applications in environmental pollution research in
the past decade are shown in Figure 2a. The search criteria are
described in Text S1 in the Supporting Information. The
publication number dramatically increased from 821 in 2011 to
3140 in 2020, growing at a nearly exponential rate. In terms of
environmental media, the applications in air pollution
accounted for the largest proportion, followed by the
applications in water and soil pollution; the number of studies
on solid waste was relatively small. From the perspective of
national distribution, researchers from the US contributed the
most articles in the interdisciplinary field of ML and
environmental pollution (4126 articles), followed by those
from China (3822 articles) and other countries (Figure 2b).
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Articles published in China and the US accounted for 50.8% of
the total number of articles published in the world. From all
countries except Iran, air-pollution-related articles account for
the largest proportion, while Iran has the largest proportion of
water-pollution-related articles. Furthermore, Chinese re-
searchers appeared to have more interest in comparison to
those from other countries in the integration of machine
learning and solid waste pollution, with the largest number
(45) of solid-waste-related articles being published. The
statistics may reflect global developing trends in environmental
research. Developed countries such as the US and the UK have
comparatively balanced ML practices in air, water, and soil.
■
SELELCTED APPLICATONS OF MACHINE
LEARNING IN ENVIRONMENTAL POLLUTION
RESEARCH
Assessment of Air Pollution. Figure 2 shows that over
40% of ML applications to environmental pollution have gone
to air pollution. In fact, the air quality has been monitored
nationwide in the US by the Environmental Protection Agency
(EPA) since 197224 and the health risks of particulate matter
(PM) have attracted great attention.25 Due to the sparse
distribution of PM2.5 monitoring sites, the monitoring data
may not be able to effectively reflect the influence of
topography, local weather, and the spatial distribution of
emission sources on the PM2.5 concentration. Different
statistical methods or ML models have been adopted in
atmospheric pollution studies and trend prediction since the
early 2000s along with the improved data availability.
In the past 10 years, land use regression (LUR) models in
the form of multiple regression equations have been widely
used to estimate the long-term concentrations of NO2, NOx,
and PM2.5 on a fine spatial scale.26 LUR often relies on
geographic information systems (GIS) to collect site-specific
parameters. Traffic conditions, land use, population density,
and climate are significant parameters used in the LUR models.
The improved models included but were not limited to
generalized additive models (GAM), mixed effects models,10,27
and geographically weighted regression (GWR) models.28,29
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However, the above models still utilized linear algorithms. A
linear algorithm follows a form that all terms in the model are
constant parameters multiplied by the input features; thus, it
works efficiently when the relationship between features and
labels is known to be linear. However, air pollution is affected
by complex environmental processes, and its source is
essentially a nonstationary one. Especially, significant devia-
tions have been observed in linear model practices in air
pollution, and the goodness of fit (R2) for many models was
around 0.6.10,27,29 Clearly, linear models cannot handle
dynamic, heterogeneous, and spatially expansive data since
the inherent variables are interactive and exhibit nonlinear
relationships in complex environmental settings.
Nonlinear models are gradually being considered in the
evaluation of atmospheric pollution. A notable example comes
from ensemble strategies widely used in pollution prediction,
which use multiple learning algorithms to improve the
performance of a single classifier on PM2.5 estimation.30 Such
a modeling scenario not only exhibited an improved predictive
ability in estimating ground PM2.58,9,19,31 but also provided
satisfactory daily NO2 exposure estimates.32 For example, a
land use random forest (LURF) model combines a land use
model and a random forest. The principle of LURF is to use
the LUR of stepwise regression to obtain the contribution of
features to the predictive performance of the model and to
further use the feature whose contribution is greater than the
preset threshold as the input of the random forest model. In
comparison with the LUR model, the average external R2
values of the LURF model on the daily average PM2.5, NO2,
and CO concentration predictions were increased by 0.10−
0.19.33 Among the ensemble models, a random forest is an
ensemble bagging method that aims to control the model
overfitting by randomly selecting the individual decision trees
from the data set and thereby reducing the variances. One of
the most recent demonstrations of random forest application
in air pollution was done by British researchers, who elucidated
the lockdown impact on the air quality of Wuhan City during
the COVID-19 pandemic in 2020 by removing the
confounding effects of weather conditions.34
For DNNs, such powerful ML methods also can tackle
nonlinear issues, with their applications in air pollution
beginning in the last 3 years. For example, RNNs could
capture the nonlinearity of environmental chemical and
physical parameters well and significantly enhance the
predictive accuracy for time series data. The long short-term
memory (LSTM) model has an RNN architecture constructed
with LSTM units. In comparison with ordinary RNNs, the
repetitive modules in LSTM have a different structure and
exhibit better learning capacity for long sequences. Due to such
a unique trait, LSTM is suitable for processing and predicting
important events with very long intervals and delays in the
time series. LSTM has been successfully applied to the
prediction of air quality.35−37 Forest fire data, air emissions,
meteorological data, and sea ice coverage were used as input
features of the LSMT model, while the historical PAH
pollution data in the past 7 years (1996−2021) was learned
to predict the PAH concentration in the near future (2012−
2014) in the high Arctic. In comparison with the previously
constructed atmospheric transport model, the obtained LSTM
model has significantly improved the phenanthrene (PHE) and
benzo[a]pyrene (BaP) predictions by 62.5% and 91.1%,
respectively.36 In addition, in comparison with other ML
technologies, LSTM provided more accurate predictions for
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the AQI of designated locations in an Indian metropolitan
city.37 The summary of machine learning studies in the
assessment of air pollution is presented in Table S1 in the
Supporting Information.
Pollution Source Apportionment. Source apportion-
ment is a typical representative of the application of
mathematical calculation methods in environmental research.
Sample data are usually abundant, are high-dimensional, and
contain a series of pollutants that usually need to be reduced
and classified according to the similarity of chemical
composition. The conventional unsupervised learning techni-
ques, such as PCA, positive matrix factorization (PMF), and
other clustering-based solutions with correlation analysis, have
been used to determine the contributions of vehicular exhausts,
industrial emission, and coal combustion to air pollution. An
accurate source analysis also benefits from the application of
classifiers. For example, to achieve a quantitative identification
of the source, a classification model was built to differentiate
the sources of SiO2 nanoparticles through Si and O stable
isotope fingerprint information. The model can give the
probability values of different sources for a sample. The overall
accuracy rate reached 93.3%, enabling accurate quantitative
tracing of SiO2 nanoparticles.38 Additionally, ML is also
playing a role in tracing pollution sources of the soil. In
particular, in order to reveal sources and potentially toxic
elements (PTE) in the soil of a mining city, a hierarchical
cluster analysis was performed to identify the PTE geochemical
associations in each group of subsamples determined by k-
means clustering.39 In 2019, a machine learning framework was
proposed to identify potential sources of soil heavy metal
pollution. In the case study, potentially polluting enterprises
were identified and classified by Naive ̈ Bayes classifiers to
investigate the spatial relationship between heavy metals in the
soil and the different industry types.40
Estimate of Health Outcome of Pollutant Exposure.
There exists an increasing demand for understanding the
potential connections between environmental pollution and
health outcomes. This issue is normally answered by
epidemiological studies. Here the most commonly adopted
learning method is generalized linear regression due to its
better model interpretability. For example, the question of
whether long-term exposure to air pollution increases the
severity of COVID-19 health outcomes was addressed through
an ecological regression analysis, a type of linear regression
method.41 It was found that an increase of 1 μg/m3 in
historical PM2.5 exposures was significantly associated with a
11% increase in county-level COVID-19 mortality rates after
accounting for 20 area-level confounders such as age, race,
smoking status, population density, etc. The US researchers
also used daily PM2.5 concentration and mortality data of the
elderly to perform a linear regression analysis and found that
both short-term and long-term exposure to PM2.5 were
correlated to all-cause mortality even if the PM2.5 exposure
level did not exceed the newly revised US EPA standards.42
The epidemiologists still benefit from ensemble methods
rather than conventional methods when professional knowl-
edge is added. Ensemble methods in particular tree-based
models have been suggested as alternatives to regression
models for estimates of propensity scores in epidemiology.43
Forecasting Wastewater Treatment Plant Perform-
ance. Machine learning techniques have also been used to
analyze wastewater treatment plant (WWTP) data. Multi-
variate statistical tools, such as PCA and hierarchical k-means
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clustering, have been adopted to investigate the relationship
between N2O emissions at a specific time with a variety of
influencing factors such as dissolved oxygen level, nitrogen
concentration, temperature, and water flow rate.44 Multivariate
regression models were established to assess the temporal
performance of full-scale wastewater treatment plants by
predicting selected water quality features such as the
concentrations of total phosphorus, total nitrogen, and total
suspended solids (TSS) concentrations.45 However, WWTP
data were collected at various time intervals, and their features
were cocorrelated. The fluctuation in time profile of the
effluent quality was not stable. Related features exhibit
nonlinear and nonstationary characters instead. Similar to the
air pollution forecasting issues, as the forecast period is
extended, the limitation of the traditional ML techniques in a
quantitative analysis of the dynamic features in the non-
stationarity of long-term WWTP data appears.46 A deep
learning method such as RNN may play a role in this respect.
The latest study used LSTM to process modeling and
forecasting of N2O emission from WWTPs,47 and the obtained
model showed a better performance in comparison to the
previously reported DNN-based model (R2 > 0.94). The
forecast of municipal solid waste (MSW) generation is also a
time series analysis problem with high temporal variation. In a
recent study, historical household waste data, weather, and
environmental features were used to construct a multisite
LSTM neural network to predict the MSW generation rate
from households in Denmark.48 It was found that the multisite
LSTM model outperforms traditional models such as the
autoregressive integrated moving average model by 85% on
average.
Screening Endocrine-Disrupting Chemicals. The ap-
plication of ML to the environmental behavior of pollutants is
relatively lagging in comparison to its use in toxicity
evaluations. Due to the massive amounts of toxicity data
generated by high-throughput screening (HTS) bioassays and
next-generation sequencing technologies, ML application to a
prediction toxicity model has evolved from the simplest linear
regression methods to data-driven DNN modeling49 on the
basis of structure−activity relationships (SARs). ML has
become a new driving force as an alternative method for
toxicity testing in environmental toxicology. Here the
identification of endocrine-disrupting chemicals is employed
as a typical demonstration for comparison.
In 2015, the US EPA Endocrine Disruptor Screening
Program (EDSP) constructed a battery of 18 bioassays related
to estrogen-receptor (ER)-mediated signaling pathways for
testing estrogen-like chemicals with a well-defined data set.
Numerous efforts have been made to identify potential
environmental estrogens using either individual bioassay data
or unified efficiency data. In a recent study, an artificial neural
network (ANN) was imagined as a virtual biological network
of the adverse outcome pathway (AOP) since ANN is
mechanistically related to biological processes.50 The molec-
ular fingerprint was used as the input of a designed multilevel
neural network to predict the in vivo estrogenic activity. The
important biological events in the AOP were determined
through the activation of the corresponding neurons in the
network. With the image recognition technique PointNet as
inspiration, known as end-to-end learning that directly
consumes unordered pixel point data of an image, a novel
3D molecular surface point cloud was proposed to describe
chemical structures and used as the input of a modified
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PointNet architecture for the identification of potential
environmental estrogens. The difference in isomer activity
for estrogenic activity was successfully recognized, and the
model exhibited significantly improved interpretability.51 In
addition, an exhaustive ML method comparison was
performed covering classic ML and DNN techniques for
multitask models of the 18 bioassays related to ER activity.52
The consensus model based on the average of the individual
model predictions offered the largest area under the receiver
operating characteristic curve. Although DL has brought new
insights into environmental computation toxicity, the vast
majority of the application practices are still subject to the
traditional SAR way of thinking. How to realize effective
characterization of a biological regulation system by mining
multiomics and in vitro HTS data and extrapolate from
bioassay data in vitro to the body damage in vivo by ML is still
a huge challenge we must face.
■
CONCLUDING REMARKS
Machine Learning Is Not a One-Size-Fits-All Solution:
Model Selection and “Black Box” Problem. One key issue
of machine learning applications is the model selection. Each
model has its own prior statistical assumptions about the data
distribution, and there is no “master algorithm” that works well
on all problems. In other words, even if a ML algorithm
dramatically outperforms other methods in solving a certain
class of problems, it is very likely that with some other
problems it may perform poorly. It is therefore important to
select and tailor the model for a specific problem.
Prediction accuracy is not the only dimension that matters.
The model interpretability is equally important in selecting
models. There is a tradeoff between model accuracy and its
interpretability. Better model performance is expected when
more complicated ML methods are exploited. However, the
more complex the ML algorithm becomes, the more adjustable
parameters the model needs. As the goodness of the model fit
increases, the interpretability of the model may get worse. In
fact, the main difficulty in model selection is to balance
between the model performance and interpretability. As shown
in Figure 3, it is easy to explain the inherent rules in linear
regression models, but they cannot handle more complex
relationships.
Figure 3. Tradeoff between performance and interpretability for ML
models.
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Predicting environmental pollution is a complex task,
because of the dynamic nature and volatility of pollutants
and their high temporal and spatial variability. DNN is very
suitable for solving such complex problems, because it
performs nonlinear transformations of the input feature
through multiple layers and, in most practices, a higher
precision is also guaranteed. However, such models work as a
“black box”, and it is difficult or even impossible to determine
how the environmental predictors produce the outcome. The
lack of transparency may make the methods unacceptable
when the established models are used to make high-stakes
decisions, especially when they make unexpected mistakes. As
a result, Rudin et al. advised to cease the use of a “black box”
ML model in high-risk decisions and to use interpretable
models instead.53 It is worth noting that, although interpret-
able models tend to be simpler, the benefit in interpretability
does not always incur a cost in performance. For example,
regression models could provide similar or even slightly better
predictability for outdoor air quality prediction on some types
of training data.54 Another real-world issue in ML is the
absence of high-quality data. The quality of the data affects
how well models will operate. Data defects such as improper
labeling and imbalanced data could undermine the predictive
power of ML. Unfortunately, the data of environmental issues
are frequently biased.55 ML models trained on the imbalanced
data set tend to assign most cases into the majority class and
result in poor resolution for the minority class and thus a low
model sensitivity.2 Various sampling strategies, such as
oversampling and undersampling, are recommended for
imbalanced data sets. In addition to the general data quality,
insufficient environmental data are available in comparison
with image recognition, natural language processing, and even
medical research. For an environmental issue with a small data
set, the ML method selection becomes particularly important.
There is sometimes no significant difference in performance
between more complex methods such as DNNs and simpler
methods (such as random forest and support vector machine)
in the case of insufficient data.56 Also, a comprehensive model
evaluation was carried out by a pharmaceutical company using
an in-house ADMET (absorption, distribution, metabolism,
elimination, toxicity) database. The complex “black box” DNN
techniques did not systematically outperform simpler tree-
based models such as random forest.57 Nevertheless, well-
optimized DNN models could achieve better performance in
comparison to that of classic algorithms on large data sets
because there are a large number of hyperparameters that can
be tuned and the leverage of DNNs begins to be manifested.58
The above discussion is mainly based on the characteristics of
the specific algorithms, while the performance of an algorithm
is also somehow data-dependent.49 In practice, the method
selection often depends on the expert experience. For more
information on algorithm features, please refer to Table S2 in
the Supporting Information.
Prerequisite of Machine Learning: Validation of
Model Assumptions. At the level of method application,
ignoring the assumptions and requirements for machine
learning tools inevitably raises more questions and con-
troversies. With the simple linear regression as an example, a
normal distribution of its noise is required because the model
residual needs to follow a normal distribution with a mean
value of 0, also known as homoskedasticity. However, only
limited studies have realized the possible violation of the
assumption and the resulting bias in the conclusion.59,60 One
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major limitation of PCA is that the underlying structure of the
data must be linear since all obtained principal components
should be uncorrelated.61 Support vector machines (SVMs)
and k-nearest neighbors (k-NNs) make no explicit model
specifications about the data normality. Instead, the difference
comes from the a priori assumptions about the shape of the
class boundary.62 k-NN is a nonparametric method that can
both handle linear and nonlinear boundaries. For example, k-
NN could help to determine nitrate pollutant sources and
produce a nitrate pollution vulnerability map with nonlinear
boundaries.63 In addition, the use of cross-validation and test
set validation is not always necessary for all ML models to
obtain unbiased error estimates.64 For random forest, a tree-
based ensemble approach, the out-of-bag error estimate has
been proven to be unbiased in many studies.31,65 A DL model
assumes that the relationship between the input and output
can be represented by a particular neural network architecture.
Thus, the data volume and complexity of the network have to
work in harmony to produce a generalizable DL model, which
is not always possible.
In comparison with the misuse of ML methods, the neglect
or misuse of data scaling may occur more frequently. Real-
world data sets usually contain features that are highly varying
in ranges, magnitudes, and units. Some machine learning
algorithms used the Euclidian distance between data points for
the measurement of dissimilarity and made decisions entirely
on the basis of the magnitude of features, neglecting the unit
diversity of the modeling data set. Not surprisingly among
different scales or ranges, the final result was irrational.
Whether variables need to be rescaled before modeling occurs
depends on the principle of the algorithm: that is, if it is based
on distance, normality assumptions, etc. For example, PCA is
quite sensitive to the scale and range of the features, since it
transforms the raw data into a new coordinate system that may
maximize the data variance, and a variable with a higher
variance will have a higher weight for the calculation of a new
axis in comparison to a variable with a lower variance. It has
been verified that data normalization has a significant influence
on enhancing the interpretation of PCA when estuarine
sediment data with heavily skewed variables and different units
are used.66 Data standardization is recommended when the
raw variables have been measured on a significantly different
scale.67 Other distance-based algorithms such as k-NN, K-
means, and SVM are also dramatically affected by the scale of
the features, while tree-based algorithms and Naive ̈ Bayes
classifiers are less affected. Unfortunately, data normalization is
often ignored or not clarified in the environmental application
practice of ML. For example, both distance-based algorithms
and random forest were used to develop a prediction model for
PM10 concentration, while the feature type, data range, and
corresponding data normalization were not clearly stated. The
argument over the reliability and rationality of the model
conclusions could therefore be questioned.68
Demand for Collaboration and Innovation. Since
2008, the concept of big data has sparked attention from all
circles of the scientific community.69 The Big Data to
Knowledge (BD2K) program initiated by the National
Institutes of Health (NIH) in 2013 supported the research
in order to maximize and accelerate the utility of big data in
biomedical and health research. The transformation of big data
into knowledge or productivity cannot be segmented from ML.
Although ML methods have gained certain degrees of success
in pollution prediction, the application range and acceptance of
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ML methods in environmental science remain relatively low, in
comparison with those in chemistry,70 medicine,34 and
biology.71 One possible reason is the lack of widespread
“open access”. Long-term sharing and cooperation mechanisms
have not been formed, and true data sharing is highly desirable.
There have been thousands of publications in ML applications
in environmental pollution, as mentioned above, but the
original data are usually not accessible. The full potential of
ML is restricted by limited data sharing.
Second, the availability of environmental pollution data is
imbalanced. Atmospheric data may be easily collected by
routine environmental monitoring, and the advanced high-
throughput analysis and capacity building of in vitro toxicity
data make a concept such as as predictive toxicity or even
DeepTox2 more feasible and practical. In contrast, the
accessible soil pollution data are rather limited, because soil
conditions change slowly while pollution has accumulative and
hysteretic effects.
Finally, big data is not simply equal to massive data, nor to a
great variety of data. Currently, there are tremendous amounts
of environmental pollution data, including real-time air
monitoring data, population activity data, pollutant exposure
data, meteorological data, etc. In addition, there are lots of data
types, which come from different laboratories and depart-
ments. The different data acquisition methods, preprocessing
methods, and reference systems would cause not random error
but a systematic error, which poses challenges to the data
preprocess before learning. To solve the “data island” problem
and achieve high quality data integration, further efforts are still
needed from governments and relevant departments. Besides
the effort to generate high quality data for existing ML
methods, attention should also be paid to the innovation of
ML methods that are adaptive to the data as well. As a typical
data-dependent technology, all of the ML algorithms are
constantly evolving with the change in data characteristics. For
instance, the emergence of DL was partly attributed to the
rising demand in understanding biomedical digital images.72,73
Similarly, there is an urgent need to develop ML models that
are able to cope with and to reason about the complex network
of environmental data. To this end, experimental research and
machine learning should complement each other to solve
environmental problems. The former produces the “data”,
while the latter seeks knowledge.
■ ASSOCIATED CONTENT
* Supporting Information
sı
The Supporting Information is available free of charge at
https://pubs.acs.org/doi/10.1021/acs.est.1c06157.
Literature search criteria, summary of application
practices of machine learning methods in the assessment
of air pollution, and strengths and weaknesses of diverse
machine learning methods (PDF)
■ AUTHOR INFORMATION
Corresponding Authors
Aiqian Zhang − State Key Laboratory of Environmental
Chemistry and Ecotoxicology, Research Center for Eco-
Environmental Sciences, Chinese Academy of Sciences, Beijing
100085, People’s Republic of China; School of Environment,
Hangzhou Institute for Advanced Study, University of
Chinese Academy of Sciences, Hangzhou 310012, People’s
Republic of China; College of Resources and Environment,
2130
pubs.acs.org/est Perspective
University of Chinese Academy of Sciences, Beijing 100190,
People’s Republic of China; Institute of Environment and
Health, Jianghan University, Wuhan 430056, People’s
Republic of China; orcid.org/0000-0001-5680-2529;
Email: aqzhang@rcees.ac.cn
Qian Liu − State Key Laboratory of Environmental Chemistry
and Ecotoxicology, Research Center for Eco-Environmental
Sciences, Chinese Academy of Sciences, Beijing 100085,
People’s Republic of China; College of Resources and
Environment, University of Chinese Academy of Sciences,
Beijing 100190, People’s Republic of China; Institute of
Environment and Health, Jianghan University, Wuhan
430056, People’s Republic of China; orcid.org/0000-
0001-8525-7961; Email: qianliu@rcees.ac.cn
Authors
Xian Liu − State Key Laboratory of Environmental Chemistry
and Ecotoxicology, Research Center for Eco-Environmental
Sciences, Chinese Academy of Sciences, Beijing 100085,
People’s Republic of China; orcid.org/0000-0002-5398-
4707
Dawei Lu − State Key Laboratory of Environmental Chemistry
and Ecotoxicology, Research Center for Eco-Environmental
Sciences, Chinese Academy of Sciences, Beijing 100085,
People’s Republic of China; orcid.org/0000-0002-8128-
6367
Guibin Jiang − State Key Laboratory of Environmental
Chemistry and Ecotoxicology, Research Center for Eco-
Environmental Sciences, Chinese Academy of Sciences, Beijing
100085, People’s Republic of China; School of Environment,
Hangzhou Institute for Advanced Study, University of
Chinese Academy of Sciences, Hangzhou 310012, People’s
Republic of China; orcid.org/0000-0002-6335-3917
Complete contact information is available at:
https://pubs.acs.org/10.1021/acs.est.1c06157
Notes
The authors declare no competing financial interest.
Biographies
Prof. Aiqian Zhang joined the Research Center for Eco-Environ-
mental Sciences, Chinese Academy of Sciences, in 2009 after 20 years
at Nanjing University and is currently Vice Director of College of
Resources and Environment, University of Chinese Academy of
Sciences. She obtained her B.Sc. in 1993 and Ph.D. in 1998 from
Nanjing University. Her research interests are environmental
computational chemistry and predictive toxicology. Prof. Zhang has
been a member of the council of the Chinese Society of Toxicology
(CST) since 2013 and Vice-Chairman of the Committee of
https://doi.org/10.1021/acs.est.1c06157
Environ. Sci. Technol. 2022, 56, 2124−2133
Environmental Science & Technology
Computational Toxicology, CST, since 2016. She has utilized various
data exploration methods, such as quantum chemistry, molecular
dynamics, machine learning, bioinformatics, and structure−activity
relationships, to reveal the underlying mechanism for the environ-
mental behavior and toxic effect of pollutants.
Qian Liu is a full Professor at the Research Center for Eco-
Environmental Sciences, Chinese Academy of Sciences (RCEES,
CAS). He obtained his B.Sc. in 2004 and Ph.D. in 2009 from Hunan
University. Thereafter, he obtained postdoc training at RCEES, CAS,
in 2010−2012 and Trent University in 2013−2014. He became an
Assistant Professor at RCEES, CAS, in 2012 and became a full
Professor in 2017. Dr. Liu is a recipient of the National Science Fund
for Distinguished Young Scholars and the NSFC Science Fund for
Excellent Young Scholars. He has won the XPLORER Prize and MIT
Technology Review Innovators Under 35 China. His research
interests include environmental analytical chemistry, air pollution,
environmental applications of machine learning, and health effects of
environmental pollution.
■
ACKNOWLEDGMENTS
This research was jointly supported by the project of the
National Natural Science Foundation of China (91743204,
21825403, 21976194, 22193053, 21976206 and 92043302 ),
the National Key Research and Development Program of
China (2020YFA0907500 and 2018YFA0901101), and the
Strategic Priority Research Program of the CAS (XDPB2005).
■
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